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

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

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄^-	Methane anion	²A₁	C_3v
161	CH₄⁺	Methane cation	²B₁	C_2v
162	CH₄⁺	Methane cation	²T₂	T_d
163	CH₄⁺	Methane cation	²B₂	D_2d
164	CHD₃	methane-d3	¹A₁	C_3v
165	SiH₂D₂	silane-d2
166	SiH₄	Silane	¹A₁	T_d
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	NH	Imidogen	³Σ^-	C_∞v
181	NH	Imidogen	¹Σ⁺	C_∞v
182	NH^-	Imidogen anion	²Π	C_∞v
183	NH⁺	imidogen cation	²Π	C_∞v
184	PH	phosphorus monohydride	³Σ^-	C_∞v
185	PH	phosphorus monohydride	¹Δ	C_∞v
186	PH^-	phosphorus monohydride anion	²Π	C_∞v
187	PH⁺	phosphorus monohydride cation	²Π	C_∞v
188	AsH	Arsenic monohydride	³Σ	C_∞v
189	AsH	Arsenic monohydride	¹Σ	C_∞v
190	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
191	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
201	ND₃	Ammonia-d3	¹A₁	C_3v
202	NH₃	Ammonia	¹A₁	C_3v
203	NH₃^-	Ammonia anion	²A₁	C_3v
204	NH₃⁺	ammonia cation	²A₂^"	D_3h
205	PH₃	Phosphine	¹A₁	C_3v
206	PH₃⁺	Phosphine cation	²A₁	C_3v
207	AsH₃	Arsine	¹A₁	C_3v
208	AsH₃⁺	Arsine cation	²A₁	C_3v
209	AsH₄⁺	Arsonium
210	NH₄	Ammonium radical
211	NH₄⁺	ammonium cation	¹A₁	T_d
212	PH₄	Phosphoranyl radical
213	PH₄⁺	phosphonium cation
214	O	Oxygen atom	³S	K_h
215	O^-	Oxygen atom anion	²P	K_h
216	O⁺	Oxygen atom cation	⁴S	K_h
217	S	Sulfur atom	³P	K_h
218	S	Sulfur atom
219	S^-	Sulfur atom anion	²P	K_h
220	S⁺	Sulfur atom cation	⁴S	K_h
221	Se	Selenium atom	³P	K_h
222	Se^-	Selenium atom anion	²P	K_h
223	Se⁺	Selenium atom cation	⁴S	K_h
224	DO	Hydroxyl-d	²Π	C_∞v
225	OH	Hydroxyl radical	²Π	C_∞v
226	OH^-	hydroxide anion	¹Σ	C_∞v
227	OH⁺	hydoxyl cation	³Σ	C_∞v
228	OH⁺	hydoxyl cation	¹Σ	C_∞v
229	DS	Mercapto-d	²Π	C_∞v
230	HS	Mercapto radical	²Π	C_∞v
231	HS^-	mercapto anion	¹Σ	C_∞v
232	HS⁺	sulfur monohydride cation	³Σ	C_∞v
233	CrH	Chromium hydride	⁶Σ	C_∞v
234	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
235	HSe	Selenium monohydride	²Π	C_∞v
236	HSe^-	selenium monohydride anion	¹Σ	C_∞v
237	HSe⁺	selenium monohydride cation	³Σ	C_∞v
238	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
239	D₂O	Deuterium oxide	¹A₁	C_2v
240	H₂O	Water	¹A₁	C_2v
241	H₂O^-	water anion	²A₁	C_2v
242	H₂O^-	water anion	²A^'	C_s
243	H₂O⁺	water cation	²B₁	C_2v
244	HDO	Water-d1	¹A₁	C_2v
245	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
246	H₂S	Hydrogen sulfide	¹A₁	C_2v
247	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
248	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
249	H₂Se	Hydrogen selenide	¹A₁	C_2v
250	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
251	H₃O⁺	hydronium cation	¹A₁	C_3v
252	H₃S⁺	Sulfonium cation	¹A₁	C_3v
253	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
254	F	Fluorine atom	²P	K_h
255	F^-	Fluorine atom anion	¹S	K_h
256	F⁺	Fluorine atom cation	³S	K_h
257	F⁺	Fluorine atom cation	¹D	K_h
258	Cl	Chlorine atom	²P	K_h
259	Cl^-	Chlorine atom anion	¹S	K_h
260	Cl⁺	Chlorine atom cation	³P	K_h
261	Cl⁺	Chlorine atom cation	¹D	K_h
262	Br	Bromine atom	²P	K_h
263	Br^-	Bromine atom anion	¹S	K_h
264	Br⁺	Bromine atom cation	³P	K_h
265	DF	Hydrofluoric acid-d	¹Σ	C_∞v
266	HF	Hydrogen fluoride	¹Σ	C_∞v
267	HF^-	hydrogen fluoride anion	²Σ	C_∞v
268	HF⁺	hydrogen fluoride cation	²Π	C_∞v
269	DCl	Hydrochloric acid-d	¹Σ	C_∞v
270	HCl	Hydrogen chloride	¹Σ	C_∞v
271	HCl^-	hydrogen chloride anion	²Σ	C_∞v
272	HCl⁺	hydrogen chloride cation	²Π	C_∞v
273	HBr	hydrogen bromide	¹Σ	C_∞v
274	HBr^-	hydrogen bromide anion	²Σ	C_∞v
275	HBr⁺	hydrogen bromide cation	²Π	C_∞v
276	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
277	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
278	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
279	Ne	Neon atom	¹S	K_h
280	Ne	Neon atom
281	Ne^-	Neon atom anion	²S	K_h
282	Ne⁺	Neon atom cation	²P	K_h
283	Ar	Argon atom	¹S	K_h
284	Ar^-	Argon atom anion	²S	K_h
285	Ar⁺	Argon atom cation	²P	K_h
286	Kr	Krypton atom	¹S	K_h
287	Kr⁺	Krypton cation	²P	K_h
288	HeLi⁺	Helium Lithium cation
289	NeH	neon hydrogen	²Σ	C_∞v
290	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
291	ArH⁺	Argon hydride cation	¹Σ	C_∞v
292	KrH⁺	Protonated Krypton	¹Σ	C_∞v
293	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
294	Li₂	Lithium diatomic	¹Σ_g	D_∞v
295	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
296	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
297	NaLi	lithium sodium	¹Σ	C_∞v
298	NaLi^-	lithium sodium anion	²Σ	C_∞v
299	NaLi⁺	lithium sodium cation	²Σ	C_∞v
300	LiK	Lithium Potassium	¹Σ	C_∞v
301	Na₂	Sodium diatomic	¹Σ_g	D_∞h
302	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
303	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
304	NaK	Sodium Potassium	¹Σ	C_∞v
305	NaK⁺	Sodium Potassium diatomic cation		1
306	K₂	Potassium diatomic	¹Σ_g	D_∞h
307	Cu₂	Copper diatomic	¹Σ_g	D_∞h
308	LiBe	Lithium Beryllium	²Σ	C_∞v
309	LiMg	Lithium magnesium	²Σ	C_∞v
310	NaBe	Sodium Beryllium	²Σ	C_∞v
311	NaMg	Sodium Magnesium	²Σ	C_∞v
312	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
313	Be₂	Beryllium diatomic	³Π_g	D_∞h
314	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
315	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
316	BeMg	Beryllium Magnesium	¹Σ	C_∞v
317	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
318	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
319	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
320	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
321	LiB	Lithium boride	³Π	C_∞v
322	LiAl	Lithium Aluminum
323	NaAl	Sodium aluminum	¹Σ	C_∞v
324	BeB	Beryllium monoboride	²Π	C_∞v
325	B₂	Boron diatomic	³Σ_g	D_∞h
326	B₂	Boron diatomic	¹Σ_g	D_∞h
327	B₂	Boron diatomic	⁵Σ_u	D_∞h
328	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
329	B₂⁺	Boron diatomic cation	²Π	D_∞h
330	BAl	Boron Aluminum	³Σ	C_∞v
331	Al₂	Aluminum diatomic	³Σ_g	D_∞h
332	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
333	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
334	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
335	BGa	Boron Gallium	³Σ	C_∞v
336	AlGa	Aluminum Gallium	³Σ	C_∞v
337	AlGa	Aluminum Gallium	¹Σ	C_∞v
338	Ga₂	Gallium diatomic	³P_iu
339	HBBH	Diborane(2)	³Σ_G	D_∞h
340	LiBH₄	Lithium borohydride	¹A₁	C_3v
341	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
342	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
343	B₂H₆	Diborane	¹A_g	D_2h
344	B₂H₆⁺	Diborane cation
345	Al₂H₆	dialane	¹A_G	D_2h
346	Ga₂H₆	digallane	¹A_G	D_2h
347	LiC	Lithium Carbide	⁴Σ	C_∞v
348	BeC	Beryllium Carbide	³Σ^-	C_∞v
349	BeC	Beryllium Carbide
350	CaC	Calcium monocarbide
351	BC	boron monocarbide	⁴Σ^-	C_∞v
352	BC	boron monocarbide	²Π	C_∞v
353	BC^-	boron monocarbide anion	³Π_u	C_∞v
354	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
355	BC⁺	boron monocarbide cation	³Σ	C_∞v
356	BC⁺	boron monocarbide cation	¹Σ	C_∞v
357	AlC	Aluminum carbide	⁴Σ	C_∞v
358	BSi	Boron silicide	⁴Σ	C_∞v
359	BSi	Boron silicide	²Σ	C_∞v
360	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
361	C₂	Carbon diatomic	³Π_u	D_∞h
362	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
363	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
364	C₂⁺	carbon diatomic cation	²Π	D_∞h
365	SiC	silicon monocarbide	³Σ	C_∞v
366	SiC	silicon monocarbide	¹Σ	C_∞v
367	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
368	SiC⁺	silicon monocarbide cation	²Π	C_∞v
369	Si₂	Silicon diatomic	³Σ_g	D_∞h
370	Si₂	Silicon diatomic	¹Σ_g	D_∞h
371	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
372	Si₂⁺	silcon diatomic cation	²Π	D_∞h
373	GeC	Germanium monocarbide	¹Σ	C_∞v
374	GeC	Germanium monocarbide
375	SiGe	Silicon Germanium
376	Ge₂	Germanium diatomic	³Σ_g	D_∞h
377	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
378	C₂H	Ethynyl radical	²Σ	C_∞v
379	C₂H	Ethynyl radical
380	C₂H^-	Ethynyl anion	¹Σ	C_∞v
381	C₂H⁺	Ethynyl cation	³Π	C_∞v
382	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
383	ZnCH₂	Zinc methylene	³B₁	C_2v
384	ZnCH₂	Zinc methylene	¹A₁	C_2v
385	ZnCH₂	Zinc methylene	¹A^'	C_s
386	C₂H₂	Acetylene	¹Σ_g	D_∞h
387	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
388	C₂H₂⁺	acetylene cation
389	CCH₂	vinylidene	¹A₁	C_2v
390	CCH₂	vinylidene	³B₂	C_2v
391	H₂CC^-	vinylidene anion
392	HCCH^-	acetylene anion
393	HCCH^-	acetylene anion
394	Si₂H₂	disilyne
395	Si₂H₂	disilyne
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	CH₃Li	methyl lithium	¹A₁	C_3v
399	CuCH₃	monomethyl copper	¹A₁	C_3v
400	ZnCH₃	Zinc monomethyl	²A₁	C_3v
401	CH₂BH	methyleneborane	¹A₁	C_2v
402	C₂H₃	vinyl	²A^'	C_s
403	C₂H₃^-	vinyl anion	¹A^'	C_s
404	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
405	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
406	C₂H₄	Ethylene	¹A_g	D_2h
407	C₂H₄^-	Ethylene anion	²B_2g	D_2h
408	C₂H₄^-	Ethylene anion	²A_g	C_2h
409	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
410	C₂H₄⁺	Ethylene cation	²B₃	D₂
411	CH₃CH	methylmethylene	³A^"	C_s
412	CH₂SiH₂	silaethylene	¹A₁	C_2v
413	Si₂H₄	Disilene
414	Si₂H₄	Disilene
415	Si₂H₄	Disilene
416	CH₃BH₂	methylborane	¹A^'	C_s
417	C₂H₅	Ethyl radical	²A^'	C_s
418	C₂H₅^-	Ethyl anion	¹A^'	C_s
419	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
420	C₂H₅⁺	Ethyl cation	¹A^'	C_s
421	C₂H₆	Ethane	¹A_1g	D_3d
422	C₂H₆	Ethane	¹A₁^'	D_3h
423	C₂H₆⁺	ethane cation	²B_g	C_2h
424	C₂H₆⁺	ethane cation	²A_g	C_i
425	CH₃SiH₃	methyl silane	¹A₁	C₃
426	Si₂H₆	disilane	¹E_u	D_3d
427	GeH₃CH₃	methyl germane	¹A₁	C_3v
428	C₂H₇⁺	Ethane, protonated	¹A	C₂
429	LiN	Lithium Nitride	³Σ	C_∞v
430	LiN	Lithium Nitride	¹Σ	C_∞v
431	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
432	LiP	Lithium monophosphide
433	LiP	Lithium monophosphide
434	BeN	Beryllium mononitride	⁴Σ	C_∞v
435	BeN	Beryllium mononitride	²Π	C_∞v
436	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
437	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
438	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
439	MgN	Magnesium Nitride
440	MgN	Magnesium Nitride
441	BN^-	boron nitride anion	²Σ	C_∞v
442	AlN^-	aluminum mononitride anion	²Σ	C_∞v
443	AlN⁺	aluminum mononitride cation	²Π	C_∞v
444	BP	Boron monophosphide	³Π	C_∞v
445	BP	Boron monophosphide	¹Σ	C_∞v
446	AlP	Aluminum monophosphide	³Σ	C_∞v
447	AlP	Aluminum monophosphide	³Π	C_∞v
448	AlP	Aluminum monophosphide	¹Σ	C_∞v
449	GaN	Gallium mononitride	³Π	C_∞v
450	GaN	Gallium mononitride	¹Σ	C_∞v
451	GaP	Gallium monophosphide	³Σ	C_∞v
452	GaP	Gallium monophosphide	¹Σ	C_∞v
453	GaAs	Gallium arsenide	³Π
454	GaAs	Gallium arsenide	¹Σ
455	BN	boron nitride	³Π	C_∞v
456	BN	boron nitride	¹Σ	C_∞v
457	BN⁺	boron nitride cation	²Π	C_∞v
458	AlN	Aluminum nitride	³Π_i	C_∞v
459	AlN	Aluminum nitride	¹Σ	C_∞v
460	CN	Cyano radical	²Σ	C_∞v
461	CN^-	cyanide anion	¹Σ	C_∞v
462	CN⁺	Cyano cation	¹Σ	C_∞v
463	CP	Carbon monophosphide	²Σ	C_∞v
464	CP^-	carbon monophosphide anion	¹Σ	C_∞v
465	CP⁺	carbon monophosphide cation	³Σ	C_∞v
466	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
467	SiN	Silicon nitride	²Σ	C_∞v
468	SiN^-	silicon mononitride anion	¹Σ	C_∞v
469	SiN⁺	silicon mononitride cation	³Π	C_∞v
470	SiP	Silicon monophosphide	²Π	C_∞v
471	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
472	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
473	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
474	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
475	N₂	Nitrogen diatomic
476	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
477	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
478	PN	Phosphorus mononitride	¹Σ	C_∞v
479	PN^-	phosphorus nitride anion	²Π	C_∞v
480	PN⁺	phosphorus nitride cation	²Π	C_∞v
481	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
482	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
483	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
484	AsN	Arsenic mononitride	¹Σ	C_∞v
485	AsP	Arsenic monophosphide	¹Σ	C_∞v
486	As₂	Arsenic diatomic	¹Σ_g	D_∞h
487	HNB	hydrogen nitrogen boron	²Σ	C_∞v
488	HNC	hydrogen isocyanide	¹Σ	C_∞v
489	HCN	Hydrogen cyanide	¹Σ	C_∞v
490	HCN^-	Hydrogen cyanide anion	²A^'	C_s
491	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
492	HNC⁺	hydrogen isocyanide cation
493	HCP	Phosphaethyne	¹Σ	C_∞v
494	HCP⁺	Phosphaethyne cation
495	NNH	Dinitrogen monohydride	²A^'	C_s
496	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
497	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
498	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
499	LiNH₂	lithium amide
500	HBNH	Boranimine	¹Σ	C_∞v
501	CNH₂	Aminomethylidyne radical	²B₂	C_2v
502	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
503	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
504	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
505	HCNH	methyleneazane	²A^'	CS cis
506	HCNH	methyleneazane	²A^'	CS trans
507	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
508	H₂NN	Isodiazene
509	N₂H₂	(E)-diazene	¹A_g	C_2h
510	N₂H₂	(Z)-Diazene	¹A₁	C_2v
511	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
512	CH₂NH	Methanimine	¹A^'	C_s
513	CH₂NH⁺	Methanimine cation
514	CHNH₂	aminomethylene
515	CHNH₂⁺	Aminocarbene cation
516	CH₂PH	Phosphaethene	¹A^'	C_s
517	BH₂NH₂	Boranamine
518	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
519	N₂H₄	Hydrazine	¹A	C₂
520	N₂H₄⁺	hydrazine cation	²A_G	C_2h
521	P₂H₄	Diphosphine	¹A	C₂
522	CH₃NH₂	methyl amine	¹A^'	C_s
523	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
524	CH₃PH₂	Methyl phosphine	¹A^'	C_s
525	SiH₃NH₂	Silane, amino
526	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
527	BH₃PH₃	borane phosphine
528	BH₃NH₃	borane ammonia	¹A₁	C_3v
529	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
530	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
531	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
532	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
533	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
534	N₂H₇⁺	ammonia ammonium dimer
535	LiO	lithium oxide	²Σ	C_∞v
536	LiO^-	lithium oxide anion	¹Σ	C_∞v
537	LiO^-	lithium oxide anion	³Σ	C_∞v
538	LiO⁺	lithium oxide cation	³Σ	C_∞v
539	LiO⁺	lithium oxide cation	¹Σ	C_∞v
540	LiS	Lithium monosulfide	²Π	C_∞v
541	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
542	NaO	sodium monoxide	²Σ	C_∞v
543	NaO^-	sodium oxide anion	¹Σ	C_∞v
544	NaO⁺	sodium oxide cation	³Σ	C_∞v
545	KO	Potassium monoxide	²Σ	C_∞v
546	KO⁺	Potassium monoxide cation	³Σ	C_∞v
547	NaS	Sodium sulfide	²Π	C_∞v
548	CuO	Copper Monoxide	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	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
600	GeS	Germanium monosulfide	¹Σ	C_∞v
601	SiSe	Silicon Monoselenide
602	SiSe⁺	Silicon Monoselenide cation
603	GeSe	Germanium monoselenide
604	NO	Nitric oxide	²Π	C_∞v
605	NO^-	nitric oxide anion	³Σ	C_∞v
606	NO^-	nitric oxide anion	¹Δ	C_∞v
607	NO⁺	nitric oxide cation	¹Σ	C_∞v
608	NS	Mononitrogen monosulfide	²Π	C_∞v
609	NS^-	nitrogen sulfide anion	³Σ	C_∞v
610	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
611	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
612	PO	Phosphorus monoxide	²Π	C_∞v
613	PO^-	phosphorus monoxide anion	³Σ	C_∞v
614	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
615	PS	phosphorus sulfide	²Σ	C_∞v
616	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
617	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
618	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
619	VO	Vanadium monoxide	⁴Σ^-
620	AsO	Arsenic monoxide	²Π	C_∞v
621	NSe	Nitrogen monoselenide	²Π	C_∞v
622	AsS	Arsenic monosulfide	²Π	C_∞v
623	PSe	Phosphorus monoselenide	²Π	C_∞v
624	AsSe	Arsenic monoselenide	²Π	C_∞v
625	O₂	Oxygen diatomic	³Σ_g	D_∞h
626	O₂	Oxygen diatomic	¹Δ_g	D_∞h
627	O₂^-	oxygen diatomic anion	²Π	D_∞h
628	O₂^--	dioxygen dianion
629	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
630	SO	Sulfur monoxide	³Σ	C_∞v
631	SO	Sulfur monoxide	¹Σ	C_∞v
632	SO^-	sulfur monoxide anion	²Π	C_∞v
633	SO⁺	sulfur monoxide cation	²Π	C_∞v
634	S₂	Sulfur diatomic	³Σ_g	D_∞h
635	S₂	Sulfur diatomic	¹Σ	D_∞h
636	S₂^-	sulfur diatomic anion	²Π	D_∞h
637	S₂⁺	sulfur diatomic cation	²Π	D_∞h
638	SeO	Selenium monoxide	³Σ	C_∞v
639	SeO	Selenium monoxide	¹?	C_∞v
640	SeO^-	selenium monoxide anion	²Π	C_∞v
641	SeO⁺	selenium monoxide cation	²Π	C_∞v
642	SeS	Selenium monosulfide	³Σ	C_∞v
643	SeS^-	selenium monosulfide anion	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	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	BrF⁺	bromine fluoride cation	²Π	C_∞v
872	BrCl^-	bromine chloride anion	²Σ	C_∞v
873	BrCl⁺	bromine chloride cation	²Π	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	HCF	Fluoromethylene	¹A^'	C_s
878	HCF	Fluoromethylene	³A^"	C_s
879	HCCl	Chloromethylene	¹A^'	C_s
880	HCCl	Chloromethylene	³A^"	C_s
881	HSiF	fluorosilylene
882	HSiCl	Chlorosilylene
883	HSiBr	monobromosilylene
884	CHBr	bromomethylene	¹A^'	C_s
885	CHBr	bromomethylene	³A^"	C_s
886	HOF	Hypofluorous acid	¹A^'	C_s
887	DOCl	Hypochlorous acid-d	¹A^'	C_s
888	HOCl	hypochlorous acid	¹A^'	C_s
889	HOCl⁺	hypochlorous acid cation
890	HOBr	Hypobromous acid	¹A^'	C_s
891	HOBr⁺	Hypobromous acid cation	²A^"	C_s
892	F₂H⁺	Fluorine, protonated	¹A^'	C_s
893	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
894	ClFH⁺	Chlorine fluoride, F-protonated
895	FClH⁺	Chlorine fluoride, Cl-protonated
896	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
897	CH₂Br	bromomethyl radical	²A^'	C_s
898	CH₂Br	bromomethyl radical
899	CH₂F	fluoromethyl radical	²A	C_s
900	CH₂F⁺	fluoromethyl cation
901	CH₂Cl⁺	chloromethyl cation
902	CH₂Cl	chloromethyl radical	²A^'	C_s
903	CH₂Cl	chloromethyl radical	²B₁	C_2v
904	NH₂F	monofluoroamine	¹A^'	C_s
905	NH₂Cl	chloramine	¹A^'	C_s
906	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
907	CH₃F⁺	methyl fluoride cation
908	CD₃F	methylfluoride-d3	¹A₁	C_3v
909	CH₃F	Methyl fluoride	¹A₁	C_3v
910	CD₃Cl	methyl chloride d3	¹A₁	C_3v
911	CH₃Cl	Methyl chloride	¹A₁	C_3v
912	CH₃Cl⁺	Methyl chloride cation
913	SiH₃F	monofluorosilane	¹A₁	C_3v
914	SiH₃Cl	chlorosilane	¹A₁	C₁
915	CH₃Br	methyl bromide	¹A₁	C_3v
916	GeH₃F	monofluorogermane
917	GeH₃Cl	monochlorogermane
918	SiH₃Br	bromosilane	¹A₁	C_3v
919	NH₃Cl⁺	protonated monochloroammonia
920	CH₃ClH⁺	methyl chloride, protonated
921	NH₄Cl	Ammonium chloride
922	LiNe⁺	Lithium Neon cation
923	Ne₂	Neon diatomic	¹Σ_g	D_∞h
924	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
925	Ar₂	Argon diatomic	¹S_g	D_∞h
926	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
927	Li₃	Lithium trimer	²B₂	C_2v
928	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
929	C₃	carbon trimer	¹Σ_g	D_∞h
930	C₃	carbon trimer	¹A₁	C_2v
931	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
932	SiC₂	Silicon dicarbide
933	C₃H₃	cyclopropenyl radical	²A^'	C_s
934	C₃H₃	Propargyl radical	²B₁	C_s
935	C₃H₃^-	Propargyl anion	¹A^'	C_s
936	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
937	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
938	C₃H₄	cyclopropene	¹A₁	C_2v
939	CH₂CCH₂	allene	¹A₁	D_2d
940	CH₃CCH	propyne	¹A^'	C_3v
941	C₃H₅	Allyl radical	²A₂	C_2v
942	C₃H₅⁺	Allyl cation	¹A₁	C_2v
943	CH₃CHCH	1-propenyl radical	²A^'	C_s
944	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
945	C₃H₆	Cyclopropane	¹A₁^'	D_3h
946	CH₂CHCH₃	Propene	¹A^'	C_s
947	C₃H₇	n-Propyl radical	²A^"	C₁
948	C₃H₇⁺	cyclopropane, protonated
949	CH₃CHCH₃	Isopropyl radical	²A	C₂
950	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
951	C₃H₈	Propane	¹A₁	C_2v
952	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
953	Si₃H₈	trisilane
954	LiCN	lithium cyanide	¹Σ	C*V LiCN
955	LiCN	lithium cyanide	¹A^'	C_s
956	LiCN	lithium cyanide	¹Σ	C*V LiNC
957	NaCN	Sodium Cyanide	¹Σ	C_∞v
958	NaCN	Sodium Cyanide	¹A	C_s
959	NaCN	Sodium Cyanide	¹Σ	C_∞v
960	KCN	Potassium cyanide	¹Σ	C_∞v
961	KCN	Potassium cyanide	¹Σ	C_∞v
962	KCN	Potassium cyanide	¹A^'	C_s
963	ZnCN	Zinc monocyanide	²Σ	C_∞v
964	ZnNC	Zinc isocyanide	²Σ	C_∞v
965	AlCN	Aluminum monocyanide
966	AlNC	Aluminum isocyanide
967	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
968	CNN	Diazocarbene
969	NCN	Cyanoimidogen	³Σ_g	D_∞h
970	NCN	Cyanoimidogen	¹Σ_g	D_∞h
971	N₃	azide radical	²Π_g	D_∞h
972	N₃^-	azide anion	¹Σ_G	D_∞h
973	N₃⁺	azide cation	³Σ_g	D_∞h
974	N₃⁺	azide cation	³Σ	C_∞v
975	HCCN	cyanomethylene	³A^"	C_s
976	HCCN	cyanomethylene	³Σ	C_∞v
977	HCCN	cyanomethylene
978	HN₃	hydrogen azide	¹A^'	C_s
979	HN₃⁺	Hydrazoic acid cation
980	HNCNH	diiminomethane	¹A	C₂
981	CH₂N₂	diazirine	¹A₁	C_2v
982	CH₂NN	diazomethane	¹A₁	C_2v
983	NH₂CN	cyanamide	¹A^'	C_s
984	NH₂CN	cyanamide	¹A₁	C_2v
985	HNNNH⁺	1,2-Triazadienium
986	NH₂NN⁺	hydrazoic acid, protonated
987	CH₃CN	Acetonitrile	¹A₁	C_3v
988	CH₃CN^-	acetonitrile anion	²E	C_3v
989	CH₃CN^-	acetonitrile anion	²A^'	C_s
990	CH₃CN⁺	Acetonitrile cation	²E	C_3v
991	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
992	CH₃NC	methyl isocyanide	¹A₁	C_3v
993	CHNCH₂	2H-Azirine
994	CHNHCH	1H-Azirine
995	H₂CCNH	Ethenimine
996	H₂CNCH	methyleneaminomethylene
997	HCCNH₂	Ethynamine
998	HCNCH₂⁺	2H-Azirine cation
999	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1000	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1001	NH₂CNH⁺	cyanamide, cn protonated
1002	NH₃CN⁺	cyanamide, amine protonated
1003	CH₂CHNH	vinylazine	²A^"	CS cis
1004	CH₂CHNH	vinylazine	²A^"	CS trans
1005	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1006	NHCHNH₂	aminomethanimine	¹A	C₁
1007	C₂H₅N	Aziridine	¹A^'	C₁
1008	CH₂CHNH₂	aminoethene	¹A	C₁
1009	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1010	CH₃CHNH	ethanimine	¹A^'	CS NH up
1011	CH₃CHNH	ethanimine	¹A^'	CS NH down
1012	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1013	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1014	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1015	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1016	CH₃CH₂NH₂	Ethylamine
1017	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1018	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1019	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1020	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1021	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1022	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1023	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1024	Li₂S	dilithium sulfide	¹A₁	C_2v
1025	Na₂O	disodium monoxide	¹Σ_g	Linear
1026	Na₂O	disodium monoxide	¹A₁	C_2v
1027	Na₂S	Sodium sulfide
1028	Na₂S	Sodium sulfide
1029	LiO₂	Lithium dioxide
1030	NaO₂	Sodium superoxide
1031	CCO	Dicarbon monoxide	³Σ	C_∞v
1032	CCO	Dicarbon monoxide	¹Π	C_∞v
1033	CNO^-	fulminate	¹Σ	C_∞v
1034	NCO	isocyanato radical	²Π	C_∞v
1035	NCO^-	cyanate	¹Σ	C_∞v
1036	SCN	thiocyanato radical	²Π	C_∞v
1037	SCN^-	thiocyanide anion	¹Σ	C_∞v
1038	BO₂	Boron dioxide	²A^'	D_∞h
1039	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1040	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1041	N₂O	Nitrous oxide	¹Σ	C_∞v
1042	N₂O^-	Nitrous oxide anion	²A^'	C_s
1043	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1044	NNS	Nitrogen sulfide	¹Σ	C_∞v
1045	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1046	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1047	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1048	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1049	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1050	OCS	Carbonyl sulfide	¹Σ	C_∞v
1051	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1052	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1053	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1054	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1055	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1056	TiO₂	Titanium dioxide	¹A₁	C_2v
1057	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1058	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1059	OCSe	Carbonyl selenide	¹Σ	C_∞v
1060	SCSe	Carbon sulfide selenide
1061	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1062	CSe₂	Carbon diselenide	¹A₁	D_∞h
1063	NO₂	Nitrogen dioxide	²A₁	C_2v
1064	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1065	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1066	NSO	sulfinyl amidogen
1067	PO₂	Phosphorus dioxide	²A₁	C_2v
1068	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1069	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1070	SNO	Nitrogen oxide sulfide
1071	AsO₂	Aresenic dioxide	²A₁	C_2v
1072	O₃	Ozone	¹A₁	C_s
1073	O₃^-	Ozone anion	²B₁	C_2v
1074	O₃⁺	Ozone cation	²A₁	C_2v
1075	SO₂	Sulfur dioxide	¹A₁	C_2v
1076	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1077	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1078	SSO	Disulfur monoxide	¹A^'	C_s
1079	S₃	Sulfur trimer	¹A₁	C_2v
1080	S₃	Sulfur trimer
1081	S₃^-	Sulfur trimer anion	²B₁	C_2v
1082	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1083	SeO₂	Selenium dioxide	¹A₁	C_2v
1084	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1085	HCCO	ketenyl radical	²Π	C_∞v
1086	HCCO	ketenyl radical	²A^"	C_s
1087	HCNO	fulminic acid	¹Σ	C_∞v
1088	HCNO	fulminic acid	¹A^'	C_s
1089	HNCO	Isocyanic acid	¹A^'	C_s
1090	HOCN	cyanic acid	¹A^'	C_s
1091	HNCS	Isothiocyanic acid
1092	HNCS	Isothiocyanic acid
1093	HSCN	thiocyanic acid	¹A^'	C_s
1094	HCO₂^-	formate anion	¹A₁	C_2v
1095	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1096	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1097	HCOO	formate neutral radical	²A^'	C_s
1098	HOCO	Hydrocarboxyl radical	¹A^'	cis
1099	HOCO	Hydrocarboxyl radical	¹A^'	trans
1100	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1101	HNO₂	Nitrous acid	¹A^'	C_s
1102	HNO₂⁺	nitrous acid cation	²A^'	C_s
1103	O₃H⁺	protonated ozone	¹A^'	C_s
1104	O₃H⁺	protonated ozone
1105	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1106	C₂H₂O	Oxirene	¹A₁	C_2v
1107	CH₂CO	Ketene	¹A₁	C_2v
1108	CH₂CO⁺	Ketene cation	²B₁	C_2v
1109	HCCOH	ethynol	¹A^'	C_s
1110	CH₂CS	Thioketene
1111	Be(OH)₂	Beryllium hydroxide
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	CH₃SSH	Hydrogen methyl disulfide
1160	HSCH₂SH	Methanedithiol
1161	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
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	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1172	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1173	CH₃CH₂SH	ethanethiol	¹A	C₁
1174	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1175	CH₃SCH₃⁺	dimethyl sulfide cation
1176	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1177	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1178	H₂OCH₃OH	water methanol dimer	¹A	C₁
1179	CuF₂	Copper difluoride	²Π_g	D_∞h
1180	CuF₂	Copper difluoride
1181	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1182	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1183	FCN	Cyanogen fluoride	¹Σ	C_∞v
1184	ClCN	chlorocyanogen	¹Σ	C_∞v
1185	BrCN	Cyanogen bromide	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	CH₂Br₂	dibromomethane	¹A₁	C_2v
1284	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1285	CH₃MgBr	Methyl Magnesium Bromide
1286	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1287	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1288	C₂H₃Br	vinyl bromide	¹A^'	C_s
1289	CH₂FOH	fluoromethanol
1290	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1291	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1292	CHClCH₃	1-chloroethyl radical	²A	C₁
1293	C₂H₅F	fluoroethane	¹A^'	C_s
1294	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1295	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1296	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1297	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1298	C₄	Carbon tetramer	³Σ_g	D_∞h
1299	C₄	Carbon tetramer
1300	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1301	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1302	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1303	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1304	C₄H₄	cyclobutadiene	¹A_g	D_2h
1305	C₄H₄	Tetrahedrane
1306	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1307	C₄H₆	1-Methylcyclopropene	¹A	C₁
1308	C₄H₆	Cyclobutene	¹A₁	C_2v
1309	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1310	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1311	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1312	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1313	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1314	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1315	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1316	C₄H₈	methylcyclopropane	¹A^'	C_s
1317	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1318	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1319	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1320	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1321	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1322	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1323	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1324	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1325	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1326	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1327	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1328	Li₃N	trilithium nitride	¹A^'	D_3h
1329	Li₃N	trilithium nitride	¹A₁	C_3v
1330	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1331	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1332	P₄	Phosphorus tetramer	¹A₁	T_d
1333	As₄	Arsenic tetramer	¹A₁	T_d
1334	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1335	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1336	H₂CNCN	cyanamide, methylene
1337	HNCCNH	Ethenediimine
1338	C₃H₃N	acrylonitrile	¹A^'	C_s
1339	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1340	CH₃N₃	methyl azide	¹A^'	C_s
1341	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1342	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1343	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1344	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1345	CH₅N₃	Guanidine	¹A	C₁
1346	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1347	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1348	H₂NCHCHNH₂	diaminoethylene
1349	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1350	CH₆N₃⁺	guanidinium	¹A₁	D₃
1351	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1352	CH₇N₃	triaminomethane
1353	C₄H₈	cyclobutane	¹A₁	D_2d
1354	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1355	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1356	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1357	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1358	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1359	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1360	N(SiH₃)₃	trisilylamine
1361	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1362	(CH₃)₃NH⁺	protonated trimethyl amine
1363	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1364	K₂O₂	dipotassium dioxide
1365	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1366	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1367	ONNO	NO dimer	¹A_g	trans C2H
1368	ONNO	NO dimer	¹A₁	cis C2V
1369	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1370	CO₃^--	carbonate	¹A₁^'	D_3h
1371	CS₃^--	Carbonotrithioate
1372	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1373	NO₃^-	nitrate anion	¹A₁^'	D_3h
1374	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1375	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1376	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1377	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1378	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1379	SO₃^--	Sulfate dianion
1380	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1381	SeO₃	selenium trioxide	¹A₁^'	D_3h
1382	S₄	Sulfur tetramer
1383	S₄	Sulfur tetramer
1384	S₄	Sulfur tetramer
1385	HCO₃^-	bicarbonate anion
1386	HNO₃	Nitric acid	¹A^'	C_s
1387	HSO₃	Hydroxysulfonyl radical	²A	C₁
1388	NH₂NO₂	nitramide	¹A^'	C_s
1389	C₃H₂O	Propadienal
1390	C₃H₂O	Propadienal
1391	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1392	H₂CO₃	Carbonic acid	¹A₁	C_2v
1393	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1394	H₂SO₃	Sulfurous acid	¹A^'	C_s
1395	C₂H₃NO	Nitrosoethylene
1396	CH₃NCO	methylisocyante
1397	HOCH₂CN	cyanomethanol
1398	CH₃COO^-	acetate anion	¹A^'	eclipsed
1399	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1400	CH₃ONO	Methyl nitrite	¹A^'	C₁
1401	NH₂COOH	Carbamic acid	¹A^'	C_s
1402	NH₂COOH	Carbamic acid	¹A	C₁
1403	H₃BO₃	Boric acid	¹A^'	C_3h
1404	H₃AlO₃	Aluminum hydroxide
1405	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1406	C₃H₄O	allenol	¹A^'	C_s
1407	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1408	CH₂CHCHO	Acrolein	¹A^'	C_s
1409	CH₂CHCHO	Acrolein
1410	NH₂CONH₂	Urea	¹A	C₂
1411	NH₂CONH₂	Urea	¹A^'	C_s
1412	NH₂CONH₂	Urea	¹A₁	C_2v
1413	NH₂CSNH₂	Thiourea	¹A	C₂
1414	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1415	CH₃COOH	Acetic acid	¹A^'	C_s
1416	CH₃OCHO	methyl formate	¹A^'	C_s
1417	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1418	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1419	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1420	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1421	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1422	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1423	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1424	CH₂C(OH)NH₂	1-amino vinyl alchohol
1425	CH₃C(OH)=NH	Ethaninidic acid
1426	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1427	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1428	CH₃CONH₂	Acetamide	¹A^'	C₁
1429	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1430	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1431	CH₃CSNH₂	Ethanethioamide
1432	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1433	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1434	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1435	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1436	C₃H₅OH	Cyclopropanol	¹A	C₁
1437	C₃H₆O	2-Propen-1-ol	¹A	C₁
1438	C₃H₆O	Acetone enol	¹A^'	C_s
1439	C₃H₆O	Oxetane	¹A₁	C_2v
1440	C₃H₆O	Oxetane	¹A^'	C_s
1441	C₃H₆O	Propylene oxide	¹A	C₁
1442	CH₃CH₂CHO	Propanal	¹A^'	C_s
1443	CH₃COCH₃	Acetone	¹A₁	C_2v
1444	CH₃COCH₃^-	acetone anion	²A^'	C_s
1445	C₃H₆S	Thietane	¹A^'	C_s
1446	C₃H₆S	Thiirane, methyl-	¹A	C₁
1447	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1448	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1449	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1450	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1451	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1452	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1453	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1454	C₃H₇OH	1-Propanol	¹A^'	C_s
1455	C₃H₇OH	1-Propanol
1456	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1457	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1458	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1459	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1460	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1461	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
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	SF₃	Sulfur trifluoride	²A^'	C_s
1532	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1533	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1534	BrF₃	Bromine trifluoride	¹A₁	C_2v
1535	HClO₃	Chloric Acid	¹A^'	C_s
1536	HClO₃	Chloric Acid	¹A	C₁
1537	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1538	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1539	SiHF₃	trifluorosilane
1540	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1541	CDCl₃	trichloromethane-d	¹A₁	C_3v
1542	CHCl₃	Chloroform	¹A₁	C_3v
1543	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1544	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1545	CHFClBr	fluorochlorobromomethane	¹A	C₁
1546	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1547	CHBr₂F	dibromofluoromethane
1548	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1549	CHBr₃	bromoform	¹A₁	C_3v
1550	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1551	AsF₃H⁺	Arsenic trifluoride, protonated
1552	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1553	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1554	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1555	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1556	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1557	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1558	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1559	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1560	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1561	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1562	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1563	CH₃COF	Acetyl fluoride	¹A^'	NULL
1564	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1565	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1566	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1567	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1568	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1569	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1570	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1571	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1572	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1573	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1574	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1575	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1576	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1577	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1578	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1579	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1580	CH₂CHCH₂F	Allyl Fluoride
1581	CH₂CHCH₂F	Allyl Fluoride
1582	CH₃CHCHF	trans-1-Fluoro-1-propene
1583	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1584	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1585	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1586	CH₂FCH₂OH	2-fluoroethanol
1587	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1588	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1589	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1590	CH₂FCH₂CH₃	1-Fluoropropane
1591	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1592	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1593	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1594	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1595	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1596	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1597	B₅H₉	pentaborane9
1598	C₅H₄	pentatetraene
1599	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1600	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1601	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1602	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1603	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1604	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1605	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1606	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1607	C₅H₆	Propellane	¹A₁	D_3h
1608	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1609	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1610	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1611	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1612	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1613	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1614	C₅H₈	1,4-Pentadiene	¹A	C₂
1615	C₅H₈	1-pentyne	¹A^'	C_s
1616	C₅H₈	2,3-Pentadiene	¹A	C₁
1617	C₅H₈	Bicyclo[1.1.1]pentane
1618	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1619	C₅H₈	Cyclopentene	¹A^'	C_s
1620	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1621	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1622	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1623	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1624	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1625	C₅H₁₀	Cyclopentane	¹A	C₁
1626	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1627	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1628	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1629	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1630	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1631	C₅H₁₂	Pentane	¹A₁	C_2v
1632	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1633	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1634	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1635	C₃H₂N₂	Malononitrile	¹A₁	C_s
1636	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1637	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1638	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1639	C₄H₄N	pyrrolide radical	²A₂	C_2v
1640	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1641	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1642	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1643	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1644	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1645	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1646	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1647	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1648	C₄H₅N	Pyrrole	¹A₁	C_2v
1649	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1650	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1651	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1652	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1653	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1654	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1655	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1656	C₅H₈	Spiropentane	¹A₁	D_2d
1657	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1658	C₄H₉N	Pyrrolidine	¹A^'	C_s
1659	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1660	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1661	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1662	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1663	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1664	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1665	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1666	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1667	B₂O₃	diboron trioxide
1668	B₂O₃	diboron trioxide
1669	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1670	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1671	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1672	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1673	PO₄^---	phosphate	¹A₁	T_d
1674	SO₄^--	sulfate	¹A₁	T_d
1675	HOONO₂	peroxy nitric acid	¹A	C₁
1676	HSO₄^-	bisulfate anion	¹A^'	C_s
1677	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1678	CHOCOOH	oxo acetic acid	¹A^'	C_s
1679	CHOOCHO	diformyl ether
1680	H₂SO₄	Sulfuric acid	¹A	C₁
1681	H₂SeO₄	Selenic acid	¹A	C₂
1682	C₃H₃NO	Isoxazole	¹A^'	C_s
1683	C₃H₃NO	Oxazole	¹A^'	C_s
1684	C₃H₃NS	Thiazole
1685	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1686	H₃PO₄	Phosphoric Acid	¹A	C₃
1687	C₄H₄O	Furan	¹A₁	C₂
1688	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1689	C₄H₄S	Thiophene	¹A₁	C_2v
1690	C₄H₄Se	selenophene
1691	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1692	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1693	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1694	C₃H₄O₂	propanedial	¹A	C₁
1695	C₃H₄O₂	propenalol	¹A^'	C_s
1696	HOCHCCHOH	allenediol	¹A	C₂
1697	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1698	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1699	CH₂CHCONH₂	Acrylamide	¹A	C_s
1700	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1701	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1702	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1703	H₂NCH₂COOH	Glycine	¹A^'	C_s
1704	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1705	C₄H₆O	cis-2-butenal	¹A	C_s
1706	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1707	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1708	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1709	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1710	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1711	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1712	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1713	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1714	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1715	CH₂CHSCHCH₂	Divinyl sulfide
1716	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1717	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1718	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1719	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1720	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1721	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1722	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1723	C₃H₇NO	dimethylformamide	¹A^'	C_s
1724	C₃H₇NO	Propanamide	¹A^'	C₁
1725	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1726	C₄H₈O	Cyclobutanol	¹A^'	C₁
1727	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1728	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1729	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1730	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1731	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1732	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1733	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1734	C₃H₈O₂	Propylene glycol	¹A	C₁
1735	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1736	C₄H₁₀O	1-Butanol	¹A^'	C_s
1737	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1738	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1739	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1740	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1741	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1742	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1743	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1744	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1745	C₄H₉SH	1-Butanethiol
1746	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1747	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1748	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1749	FNO₃	Fluorine nitrate	¹A^'	C_s
1750	ClONO₂	Chlorine nitrate	¹A^'	C_s
1751	BrONO₂	Bromine nitrate	¹A^'	C_s
1752	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1753	ClO₄^-	perchlorate anion	¹A₁	T_d
1754	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1755	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1756	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1757	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1758	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1759	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1760	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1761	CF₄	Carbon tetrafluoride	¹A₁	T_d
1762	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1763	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1764	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1765	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1766	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1767	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1768	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1769	CCl₄	Carbon tetrachloride	¹A₁	T_d
1770	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1771	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1772	CBrCl₂F	bromodichlorofluoromethane
1773	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1774	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1775	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1776	CBr₂ClF	dibromochlorofluoromethane
1777	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1778	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1779	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1780	CBr₄	Carbon tetrabromide	¹A₁	T_d
1781	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1782	GeBr₄	Germanium tetrabromide
1783	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1784	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1785	SeF₄	Selenium tetrafluoride
1786	SCl₄	Sulfur tetrachloride
1787	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1788	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1789	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1790	HClO₄	perchloric acid	¹A	C_s
1791	HSO₃F	Fluorosulfonic acid	¹A	C₁
1792	CF₃OH	trifluoromethanol	¹A^'	C_s
1793	CH₂ClCCCl	1,3-dichloropropyne
1794	CHCl₂CCH	3,3-dichloropropyne
1795	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1796	CHCl₂CHO	dichloroacetaldehyde
1797	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1798	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1799	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1800	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1801	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1802	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1803	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1804	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1805	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1806	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1807	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1808	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1809	CH₂FCH₂CH₂F	1,3-difluoropropane
1810	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1811	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1812	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1813	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1814	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1815	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1816	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1817	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1818	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1819	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1820	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1821	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1822	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1823	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1824	C₂H₂N₂O	Furazan
1825	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1826	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1827	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1828	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1829	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1830	C₆H₄	Benzyne	¹A₁	C_2v
1831	C₆H₅	phenyl	²A₁	C_2v
1832	C₆H₅^-	phenyl anion	¹A₁	C_2v
1833	C₆H₆	Prismane
1834	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1835	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1836	C₆H₆	Benzene	¹A_1g	D_6h
1837	C₆H₆	Benzvalene	¹A₁	C_2v
1838	C₆H₆	Dewar Benzene
1839	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1840	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1841	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1842	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1843	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1844	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1845	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1846	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1847	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1848	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1849	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1850	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1851	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1852	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1853	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1854	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1855	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1856	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1857	C₆H₁₀	1-Hexyne	¹A^'	C_s
1858	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1859	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1860	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1861	C₆H₁₀	2-Hexyne	¹A^'	C₁
1862	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1863	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1864	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1865	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1866	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1867	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1868	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1869	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1870	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1871	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1872	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1873	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1874	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1875	C₆H₁₂	Cyclohexane	¹A	twist boat
1876	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1877	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1878	C₆H₁₂	hex-1-ene	¹A^'	C_s
1879	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1880	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1881	C₆H₁₄	Hexane	¹A_g	C_2h
1882	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1883	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1884	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1885	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1886	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1887	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1888	CH₃N₅	5-Aminotetrazole	¹A	C₁
1889	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1890	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1891	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1892	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1893	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1894	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1895	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1896	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1897	C₅H₅N	Pyridine	¹A₁	C_2v
1898	B₃N₃H₆	borazine	¹A₁^'	D_3h
1899	C₆H₆	Fulvene	¹A₁	C_2v
1900	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1901	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1902	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1903	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1904	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1905	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1906	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1907	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1908	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1909	C₅H₉N	Pentanenitrile	¹A^'	C_s
1910	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1911	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1912	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1913	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1914	C₅H₁₁N	Piperidine	¹A^'	NH axial
1915	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1916	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1917	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1918	C₂O₄^--	oxalate anion	¹A₁	D_2d
1919	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1920	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1921	C₃H₂O₃	vinylene carbonate
1922	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1923	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1924	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1925	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1926	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1927	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1928	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1929	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1930	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1931	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1932	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1933	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1934	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1935	C₄H₅NS	4-Methylthiazole	¹A	C₁
1936	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1937	C₅H₆O	2H-Pyran
1938	C₅H₆O	2-methylfuran	¹A^'	C_s
1939	C₅H₆O	3-Methylfuran	¹A^'	C_s
1940	C₅H₆O	Pentadienal
1941	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1942	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1943	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1944	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1945	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1946	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1947	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1948	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1949	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1950	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1951	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1952	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1953	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1954	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1955	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1956	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1957	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1958	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1959	C₄H₇NO	Methacrylamide	¹A	C₁
1960	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1961	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1962	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1963	C₃H₇ONO	Propyl nitrite	¹A	C₁
1964	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1965	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1966	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1967	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1968	NH₂COOC₂H₅	Urethane	¹A	C₁
1969	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1970	C₅H₈O	Cyclopentanone	¹A	C₂
1971	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1972	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1973	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1974	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1975	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1976	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1977	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1978	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1979	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1980	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1981	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1982	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1983	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1984	C₄H₉NO	Butanamide	¹A	C₁
1985	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1986	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1987	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1988	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1989	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1990	C₅H₁₀O	Cyclopentanol	¹A	C₁
1991	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1992	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1993	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1994	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1995	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1996	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1997	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1998	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1999	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2000	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2001	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2002	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2003	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2004	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2005	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2006	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2007	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2008	C₅H₁₂O	2-Pentanol	¹A	C₁
2009	C₅H₁₂O	3-Pentanol	¹A	C₁
2010	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2011	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2012	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2013	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2014	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2015	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2016	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
2017	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2018	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2019	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2020	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2021	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2022	C₄F₂	difluorobutadiyne
2023	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2024	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2025	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2026	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2027	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2028	C₂ClF₃	Ethene, chlorotrifluoro-
2029	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2030	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2031	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2032	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2033	C₂Br₄	tetrabromoethene
2034	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2035	SiF₅^-	silicon pentafluoride anion
2036	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2037	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2038	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2039	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2040	SF₅	Sulfur pentafluoride	²A₁	C_4v
2041	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2042	BrF₅	bromine pentafluoride	¹A₁	C_4v
2043	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2044	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2045	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2046	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2047	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2048	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2049	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2050	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2051	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2052	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2053	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2054	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2055	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2056	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2057	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2058	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2059	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2060	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2061	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2062	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2063	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2064	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2065	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2066	C₄H₈O₂	Butanoic acid	¹A	C₁
2067	C₆H₅CH₂	benzyl radical	²B₁	C_s
2068	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2069	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2070	C₆H₅CH₃	toluene	¹A^'	C_s
2071	C₇H₈	Norbornadiene	¹A₁	C_2v
2072	C₇H₁₂	Norbornane	¹A₁	C_2v
2073	C₇H₁₄	cycloheptane	¹A	C₂
2074	C₇H₁₆	2-methylhexane	¹A	C₁
2075	C₇H₁₆	3-methylhexane	¹A	C₁
2076	C₇H₁₆	heptane	¹A₁	C_2v
2077	CH(CN)₃	tricyanomethane
2078	HN=C=C(CN)₂	Dicyanoketenimine
2079	C₆H₅NH₂	aniline	¹A^'	C_s
2080	C₆H₁₃N	cyclohexanamine	¹A	C₁
2081	C₆H₁₅N	triethylamine	¹A	C₃
2082	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2083	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2084	C₅H₄O₂	furfural	¹A^'	OCCO cis
2085	C₅H₄O₂	furfural	¹A^'	OCCO trans
2086	C₆H₅OH	phenol	¹A^'	C_s
2087	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2088	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2089	C₅H₈O₂	Acetylacetone	¹A	C₂
2090	C₇H₁₀	Norbornene
2091	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2092	C₆H₁₂O	Oxepane
2093	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2094	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2095	F₂CCCF₂	tetrafluoroallene
2096	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2097	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2098	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2099	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2100	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2101	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2102	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2103	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2104	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2105	C₈H₆	Calicene	¹A₁	C_2v
2106	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2107	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2108	C₈H₆	Pentalene	¹A_g	C_2h
2109	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2110	C₈H₈	cubane	¹A_1G	O_h
2111	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2112	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2113	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2114	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2115	C₈H₁₆	cyclooctane	¹A₁	D_4d
2116	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2117	C₈H₁₈	Octane	¹A_G	C_2h
2118	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2119	S₄N₄	Tetrasulfur tetranitride
2120	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2121	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2122	C₆H₅OCH₃	Anisole	¹A^'	C_s
2123	C₅H₉NO₂	Proline	¹A	C₁
2124	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2125	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2126	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2127	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2128	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2129	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2130	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2131	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2132	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2133	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2134	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2135	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2136	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2137	C₆H₄Cl₂	1,4-dichlorobenzene
2138	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2139	C₉H₈	Indene	¹A^'	C_s
2140	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2141	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2142	C₉H₂₀	Nonane	¹A₁	C_2v
2143	C(CN)₄	tetracyanomethane	¹A₁	T_d
2144	C₅H₄N₄	purine	¹A	C_s
2145	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2146	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2147	C₆H₅COOH	benzoic acid	¹A^'	C_s
2148	CH₃COC₆H₅	acetophenone	¹A	C₁
2149	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2150	C₃F₆	hexafluoropropene
2151	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2152	C₈H₁₈O	1-Octanol
2153	C₁₀H₈	Azulene	¹A₁	C_2v
2154	C₁₀H₈	naphthalene	¹A_g	D_2h
2155	C₁₀H₁₀	bullvalene
2156	C₁₀H₁₆	adamantane	¹A₁	T_d
2157	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2158	C₁₀H₂₂	Decane	¹A_G	C_2h
2159	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2160	C₄F₆	perfluorobutadiene	¹A	C₂
2161	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2162	C₃F₈	perfluoropropane	¹A₁	C_2v
2163	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2164	C₁₂H₈	biphenylene	¹A_g	D_2h
2165	C₁₂H₁₀	biphenyl	¹A	D₂
2166	C₁₂H₁₀	Heptalene	¹A	C₂
2167	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2168	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2169	S₂F₁₀	disulphur decafluoride
2170	C₁₃H₁₀	Fluorene
2171	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2172	C₁₄H₁₄	Bibenzyl	¹A	C₂
2173	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2174	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2175	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2176	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2177	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2178	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	iodine
22	I^-	Iodine atom anion	iodine-
23	I⁺	Iodine atom cation	iodine+
24	HI	Hydrogen iodide	hi
25	HI⁺	Hydrogen iodide cation	hi+
26	H₂I⁺	Iodonium	h2i+
27	Fe	Iron atom	fe
28	Xe	Xenon atom	xe
29	XeH⁺	Xenon, protonated	xeh+
30	Co	Cobalt atom	cobalt
31	Ni	Nickel atom	ni
32	TiN	Titanium mononitride	tin
33	SbN	Antimony nitride	sbn
34	SeS⁺	selenium monosulfide cation	ses+
35	TeO	Tellurium monoxide	teo
36	Te₂	Tellurium diatomic	te2
37	H₂ONH₃	Water Ammonia Dimer	h2onh3
38	LiI	Lithium Iodide	lii
39	NaI	Sodium Iodide	nai
40	KI	Potassium Iodide	ki
41	ZnF^-	Zinc monofluoride anion	znf-
42	ZnF⁺	Zinc monofluoride cation	znf+
43	AlI	Aluminum monoiodide	ali
44	SbF	Antimony monofluoride	sbf
45	SbCl	Antimony monochloride	sbcl
46	IO	Iodine monoxide	io
47	IF	Iodine monofluoride	if
48	ICl	Iodine monochloride	icl
49	IBr	Iodine monobromide	ibr
50	I₂	Iodine diatomic	i2
51	I₂⁺	Iodine diatomic cation	i2+
52	HOI	Hypoiodous acid	hoi
53	FHF	Hydrogen difluoride	fhf
54	CH₃I	methyl iodide	ch3i
55	SiH₃I	Silyl Iodide	sih3i
56	CuCN	Copper cyanide	cucn
57	HCNN	diazomethyl radical	hcnn
58	NH₂BHNH₂	diaminoborane	nh2bhnh2
59	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
60	SCTe	Carbon sulfide Telluride	scte
61	TeO₂	Tellurium Dioxide	teo2
62	CS₂H⁺	Carbon disulfide, protonated	cs2h+
63	HNNO	nitrosoazane	hnno
64	CH₃CO^-	Acetyl anion	ch3co-
65	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
66	CH₃OOH	Methyl peroxide	ch3ooh
67	ICN	Cyanogen iodide	icn
68	INO	Nitrosyl iodide	ino
69	I₃^-	triiodide	i3-
70	CH₂FI	fluoroiodomethane	ch2fi
71	CH₂ClI	chloroiodomethane	ch2cli
72	CH₂BrI	bromoiodomethane	ch2bri
73	CH₂I₂	Diiodomethane	ch2i2
74	CH₂CHF⁺	fluoroethene cation	ch2chf+
75	C₂H₃I	Vinyl iodide	c2h3i
76	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
77	C₂H₅I	Ethyl iodide	c2h5i
78	XeF₂	Xenon difluoride	xef2
79	B(CH₃)₃	trimethylborane	bme3
80	SiH(CH₃)₃	trimethylsilane	trimsi
81	C₃H₇N	Azetidine	azet
82	Li₂O₂	dilithium dioxide	li2o2
83	Na₂O₂	disodium dioxide	na2o2
84	CO₃	Carbon trioxide	co3
85	TeO₃	Tellurium trioxide	teo3
86	C₂H₂CO	cyclopropenone	c2h2co
87	HCCCHO	2-propynal	hcccho
88	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
89	H₂CS₃	thiocarbonic acid	h2cs3
90	C₃H₄O	2-Propyn-1-ol	c107197
91	C₃H₄O	Methylketene	c6004440
92	NH₂CONH₂⁺	Urea cation	urea+
93	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
94	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
95	Na₂F₂	Sodium Fluoride Dimer	na2f2
96	AlBr₃	Aluminum Bromide	albr3
97	ClO₃	Chlorine trioxide	clo3
98	BrO₃^-	Bromate anion	bro3-
99	SbF₃	Antimony Trifluoride	sbf3
100	SbCl₃	Antimony Trichloride	sbcl3
101	AsBr₃	Arsenic tribromide	asbr3
102	NI₃	Nitrogen triiodide	ni3
103	PI₃	Phosphorus triiodide	pi3
104	ClSSCl	Disulfur dichloride	s2cl2
105	IF₃	iodone trifluoride	if3
106	CHF₂I	difluoroiodomethane	chf2i
107	CHFClI	fluorochloroiodomethane	chfcli
108	CHCl₂I	dichloroiodomethane	chcl2i
109	CHI₃	Iodoform	chi3
110	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
111	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
112	CH₂CFCH₃	2-fluoropropene	2fpro
113	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
114	C₅H₇	1,3-pentadienyl radical	pdyl
115	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
116	C₂H₃N₃	1H-1,2,4-Triazole	c288880
117	C₄H₅N	2H-pyrrole	pyrrole2
118	C₄H₅N	3H-pyrrole	pyrrole3
119	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
120	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
121	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
122	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
123	C₄H₄O⁺	Furan cation	furan+
124	C₂H₄O₃	trioxolane124	triox
125	C₄H₈O	Furan, tetrahydro-	thf
126	CH₃COCH₂CH₃	2-Butanone	buta2one
127	C₃H₈O₂	1,3-Propanediol	c504632
128	C₄H₁₀O⁺	1-Butanol cation	butanol1+
129	CCl₄⁺	Carbon tetrachloride cation	ccl4+
130	CF₃I	trifluoroiodomethane	cf3i
131	CCl₃I	trichloroiodomethane	ccl3i
132	CFClBrI	fluorochlorobromoiodomethane	cfclbri
133	CF₂I₂	difluorodiiodomethane	cf2i2
134	CCl₂I₂	dichlorodiiodomethane	ccl2i2
135	CBr₃I	tribromoiododmethane	cbr3i
136	CI₄	tetraiodomethane	ci4
137	SiI₄	silicon tetraiodide	sii4
138	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
139	CHClCCHCl	1,3-dichloroallene	chclcchcl
140	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
141	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
142	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
143	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
144	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
145	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
146	C₄H₉F	1-fluorobutane	butaf1
147	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
148	XeF₄	Xenon tetrafluoride	xef4
149	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
150	C₆H₆⁺	Benzene cation	c6h6+
151	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
152	C₆H₁₀	cyclohexene	cyclohexene
153	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
154	C₆H₁₂	(E)-2-Hexene	e2hexene
155	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
156	C₆H₁₂	3-methylenepentane	c760214
157	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
158	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
159	C₃H₃N₃	1,3,5-Triazine	triazine135
160	C₅H₅N	E-2,4-pentadienenitrile	bdcn
161	Li₂CO₃	Lithium Carbonate	li2co3
162	C₄H₄O₂	2(5H)-Furanone	furanone
163	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
164	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
165	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
166	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
167	C₅H₁₀O	2-Pentanone	mpk
168	C₅H₁₀O	Pentanal	pal
169	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
170	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
171	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
172	C₂FCl₃	fluorotrichloroethene	c2fcl3
173	SbCl₅	Antimony pentachloride	sbcl5
174	IF₅	pentafluoroiodine	if5
175	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
176	C₇H₈	cycloheptatriene	cht
177	C₇H₈	Quadricyclane	qucy
178	C₆H₇N	2-Methylpyridine	mp
179	C₆H₁₃N	2-Methylpiperidine	pip2m
180	N₂O₅	Dinitrogen pentoxide	n2o5
181	C₆H₅O	phenoxy radical	phenoxy
182	C₅H₅NO	2(1H)-Pyridinone	c72762006
183	C₅H₅NO	2(3H)-Pyridinone	c9000048
184	C₅H₅NO	2(5H)-Pyridinone	c9000037
185	C₅H₅NO	2-Pyridinol	c109104
186	C₅H₅NO	3(2H)-Pyridinone	c9000004
187	C₅H₅NO	3(4H)-Pyridinone	c9000026
188	C₅H₅NO	3(6H)-Pyridinone	c9000015
189	C₅H₅NO	3-Pyridinol	c109002
190	C₅H₅NO	4(1H)-Pryidinone	c9000060
191	C₅H₅NO	4(3H)-Pryidinone	c9000059
192	C₅H₅NO	4-Pyridinol	c626642
193	C₆H₆O	2,4-Cyclohexadienone	c24599573
194	C₆H₅SH	Benzenethiol	phsh
195	C₄H₈O₂S	Sulfolane	sulfolane
196	CH(C₂H₃)₃	trivinyl methane	tvm
197	C₆H₁₂O	hexanal	c6h12o
198	CF₃COCl	trifluoroacetyl chloride	cf3cocl
199	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
200	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
201	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
202	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
203	C₆H₅F	Fluorobenzene	bzf
204	C₆H₅Br	bromobenzene	bzbr
205	CH₃C₆H₄CH₃	meta-xylene	mxylene
206	CH₃C₆H₄CH₃	paraxylene	pxylene
207	C₆H₅CN	phenyl cyanide	phcn
208	C₄O₄^--	squarate dianion	c4o4--
209	S₈	Octasulfur	s8
210	C₄H₄N₂O₂	Uracil	uracil
211	C₆H₁₂O₂	Methyl pivalate	c598981
212	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
213	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
214	IF₇	Iodine heptafluoride	if7
215	C₆H₄F₂	metadifluorobenzene	mdfb
216	C₈H₇N	Indole	indole
217	C₆N₄^-	tetracyanoethylene anion	tcne-
218	Fe(CO)₅	Iron pentacarbonyl	ipc
219	Fe(C₅H₅)₂	ferrocene	fecp2
220	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
221	C₁₂H₈	Acenaphthylene	acenaph
222	C₁₄H₁₀	Phenanthrene	phenanthrene
223	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