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	C₂H₆	Ethane	¹A_1g	D_3d
421	C₂H₆	Ethane	¹A₁^'	D_3h
422	C₂H₆⁺	ethane cation	²B_g	C_2h
423	C₂H₆⁺	ethane cation	²A_g	C_i
424	CH₃SiH₃	methyl silane	¹A₁	C₃
425	Si₂H₆	disilane	¹E_u	D_3d
426	GeH₃CH₃	methyl germane	¹A₁	C_3v
427	C₂H₇⁺	Ethane, protonated	¹A	C₂
428	LiN	Lithium Nitride	³Σ	C_∞v
429	LiN	Lithium Nitride	¹Σ	C_∞v
430	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
431	LiP	Lithium monophosphide
432	LiP	Lithium monophosphide
433	BeN	Beryllium mononitride	⁴Σ	C_∞v
434	BeN	Beryllium mononitride	²Π	C_∞v
435	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
436	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
437	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
438	MgN	Magnesium Nitride
439	MgN	Magnesium Nitride
440	BN^-	boron nitride anion	²Σ	C_∞v
441	AlN^-	aluminum mononitride anion	²Σ	C_∞v
442	AlN⁺	aluminum mononitride cation	²Π	C_∞v
443	BP	Boron monophosphide	³Π	C_∞v
444	BP	Boron monophosphide	¹Σ	C_∞v
445	AlP	Aluminum monophosphide	³Σ	C_∞v
446	AlP	Aluminum monophosphide	³Π	C_∞v
447	AlP	Aluminum monophosphide	¹Σ	C_∞v
448	GaN	Gallium mononitride	³Π	C_∞v
449	GaN	Gallium mononitride	¹Σ	C_∞v
450	GaP	Gallium monophosphide	³Σ	C_∞v
451	GaP	Gallium monophosphide	¹Σ	C_∞v
452	GaAs	Gallium arsenide	³Π
453	GaAs	Gallium arsenide	¹Σ
454	BN	boron nitride	³Π	C_∞v
455	BN	boron nitride	¹Σ	C_∞v
456	BN⁺	boron nitride cation	²Π	C_∞v
457	AlN	Aluminum nitride	³Π_i	C_∞v
458	AlN	Aluminum nitride	¹Σ	C_∞v
459	CN	Cyano radical	²Σ	C_∞v
460	CN^-	cyanide anion	¹Σ	C_∞v
461	CN⁺	Cyano cation	¹Σ	C_∞v
462	CP	Carbon monophosphide	²Σ	C_∞v
463	CP^-	carbon monophosphide anion	¹Σ	C_∞v
464	CP⁺	carbon monophosphide cation	³Σ	C_∞v
465	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
466	SiN	Silicon nitride	²Σ	C_∞v
467	SiN^-	silicon mononitride anion	¹Σ	C_∞v
468	SiN⁺	silicon mononitride cation	³Π	C_∞v
469	SiP	Silicon monophosphide	²Π	C_∞v
470	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
471	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
472	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
473	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
474	N₂	Nitrogen diatomic
475	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
476	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
477	PN	Phosphorus mononitride	¹Σ	C_∞v
478	PN^-	phosphorus nitride anion	²Π	C_∞v
479	PN⁺	phosphorus nitride cation	²Π	C_∞v
480	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
481	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
482	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
483	AsN	Arsenic mononitride	¹Σ	C_∞v
484	AsP	Arsenic monophosphide	¹Σ	C_∞v
485	As₂	Arsenic diatomic	¹Σ_g	D_∞h
486	HNB	hydrogen nitrogen boron	²Σ	C_∞v
487	HNC	hydrogen isocyanide	¹Σ	C_∞v
488	HCN	Hydrogen cyanide	¹Σ	C_∞v
489	HCN^-	Hydrogen cyanide anion	²A^'	C_s
490	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
491	HNC⁺	hydrogen isocyanide cation
492	HCP	Phosphaethyne	¹Σ	C_∞v
493	HCP⁺	Phosphaethyne cation
494	NNH	Dinitrogen monohydride	²A^'	C_s
495	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
496	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
497	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
498	LiNH₂	lithium amide
499	HBNH	Boranimine	¹Σ	C_∞v
500	CNH₂	Aminomethylidyne radical	²B₂	C_2v
501	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
502	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
503	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
504	HCNH	methyleneazane	²A^'	CS cis
505	HCNH	methyleneazane	²A^'	CS trans
506	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
507	H₂NN	Isodiazene
508	N₂H₂	(E)-diazene	¹A_g	C_2h
509	N₂H₂	(Z)-Diazene	¹A₁	C_2v
510	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
511	CH₂NH	Methanimine	¹A^'	C_s
512	CH₂NH⁺	Methanimine cation
513	CHNH₂	aminomethylene
514	CHNH₂⁺	Aminocarbene cation
515	CH₂PH	Phosphaethene	¹A^'	C_s
516	BH₂NH₂	Boranamine
517	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
518	N₂H₄	Hydrazine	¹A	C₂
519	N₂H₄⁺	hydrazine cation	²A_G	C_2h
520	P₂H₄	Diphosphine	¹A	C₂
521	CH₃NH₂	methyl amine	¹A^'	C_s
522	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
523	CH₃PH₂	Methyl phosphine	¹A^'	C_s
524	SiH₃NH₂	Silane, amino
525	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
526	BH₃PH₃	borane phosphine
527	BH₃NH₃	borane ammonia	¹A₁	C_3v
528	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
529	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
530	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
531	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
532	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
533	N₂H₇⁺	ammonia ammonium dimer
534	LiO	lithium oxide	²Σ	C_∞v
535	LiO^-	lithium oxide anion	¹Σ	C_∞v
536	LiO^-	lithium oxide anion	³Σ	C_∞v
537	LiO⁺	lithium oxide cation	³Σ	C_∞v
538	LiO⁺	lithium oxide cation	¹Σ	C_∞v
539	LiS	Lithium monosulfide	²Π	C_∞v
540	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
541	NaO	sodium monoxide	²Σ	C_∞v
542	NaO^-	sodium oxide anion	¹Σ	C_∞v
543	NaO⁺	sodium oxide cation	³Σ	C_∞v
544	KO	Potassium monoxide	²Σ	C_∞v
545	KO⁺	Potassium monoxide cation	³Σ	C_∞v
546	NaS	Sodium sulfide	²Π	C_∞v
547	CuO	Copper Monoxide	²Π	C_∞v
548	LiSe	Lithium monoselenide
549	BeO	beryllium oxide	¹Σ	C_∞v
550	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
551	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
552	BeS	beryllium sulfide	¹Σ	C_∞v
553	MgO	magnesium oxide	¹Σ⁺	C_∞v
554	MgO^-	magnesium oxide anion	²Σ	C_∞v
555	MgO⁺	magnesium oxide cation	²Π	C_∞v
556	CaO	Calcium monoxide	¹Σ	C_∞v
557	MgS	magnesium sulfide	¹Σ	C_∞v
558	MgS^-	magnesium sulfide anion	²Σ	C_∞v
559	MgS⁺	magnesium sulfide cation	²Π	C_∞v
560	CaS	Calcium sulfide	¹Σ	C_∞v
561	ZnO	zinc monoxide	¹Σ	C_∞v
562	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
563	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
564	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
565	BO	boron monoxide	²Σ	C_∞v
566	BO^-	boron monoxide anion	¹Σ	C_∞v
567	AlO	Aluminum monoxide	²Σ	C_∞v
568	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
569	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
570	BS	boron sulfide	²Σ	C_∞v
571	BS^-	boron monosulfide anion	¹Σ	C_∞v
572	BS⁺	boron monosulfide cation	¹Σ	C_∞v
573	AlS	Aluminum sulfide	²Σ	C_∞v
574	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
575	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
576	ScO	Scandium monoxide	²Σ	C_∞v
577	GaO	Gallium monoxide	²Σ	C_∞v
578	GaS	Gallium monosulfide
579	BO⁺	boron monoxide cation	¹Σ	C_∞v
580	CO	Carbon monoxide	¹Σ	C_∞v
581	CO	Carbon monoxide	³Π	C_∞v
582	CO^-	carbon monoxide anion	²Π	C_∞v
583	CO⁺	carbon monoxide cation	²Σ	C_∞v
584	CS	carbon monosulfide	¹Σ	C_∞v
585	CS^-	carbon monosulfide anion	²Π	C_∞v
586	CS⁺	carbon monosulfide cation	²Σ	C_∞v
587	SiO	Silicon monoxide	¹Σ	C_∞v
588	SiO^-	silicon monoxide anion	²Π	C_∞v
589	SiO⁺	silicon monoxide cation	²Σ	C_∞v
590	SiS	silicon monosulfide	¹Σ	C_∞v
591	SiS^-	silicon monosulfide anion	²Π	C_∞v
592	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
593	TiO	Titanium monoxide	³Δ	C_∞v
594	CSe	Carbon monoselenide	¹Σ	C_∞v
595	CSe^-	Carbon monoselenide anion	²Π	C_∞v
596	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
597	GeO	Germanium monoxide	¹Σ	C_∞v
598	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
599	GeS	Germanium monosulfide	¹Σ	C_∞v
600	SiSe	Silicon Monoselenide
601	SiSe⁺	Silicon Monoselenide cation
602	GeSe	Germanium monoselenide
603	NO	Nitric oxide	²Π	C_∞v
604	NO^-	nitric oxide anion	³Σ	C_∞v
605	NO^-	nitric oxide anion	¹Δ	C_∞v
606	NO⁺	nitric oxide cation	¹Σ	C_∞v
607	NS	Mononitrogen monosulfide	²Π	C_∞v
608	NS^-	nitrogen sulfide anion	³Σ	C_∞v
609	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
610	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
611	PO	Phosphorus monoxide	²Π	C_∞v
612	PO^-	phosphorus monoxide anion	³Σ	C_∞v
613	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
614	PS	phosphorus sulfide	²Σ	C_∞v
615	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
616	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
617	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
618	VO	Vanadium monoxide	⁴Σ^-
619	AsO	Arsenic monoxide	²Π	C_∞v
620	NSe	Nitrogen monoselenide	²Π	C_∞v
621	AsS	Arsenic monosulfide	²Π	C_∞v
622	PSe	Phosphorus monoselenide	²Π	C_∞v
623	AsSe	Arsenic monoselenide	²Π	C_∞v
624	O₂	Oxygen diatomic	³Σ_g	D_∞h
625	O₂	Oxygen diatomic	¹Δ_g	D_∞h
626	O₂^-	oxygen diatomic anion	²Π	D_∞h
627	O₂^--	dioxygen dianion
628	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
629	SO	Sulfur monoxide	³Σ	C_∞v
630	SO	Sulfur monoxide	¹Σ	C_∞v
631	SO^-	sulfur monoxide anion	²Π	C_∞v
632	SO⁺	sulfur monoxide cation	²Π	C_∞v
633	S₂	Sulfur diatomic	³Σ_g	D_∞h
634	S₂	Sulfur diatomic	¹Σ	D_∞h
635	S₂^-	sulfur diatomic anion	²Π	D_∞h
636	S₂⁺	sulfur diatomic cation	²Π	D_∞h
637	SeO	Selenium monoxide	³Σ	C_∞v
638	SeO	Selenium monoxide	¹?	C_∞v
639	SeO^-	selenium monoxide anion	²Π	C_∞v
640	SeO⁺	selenium monoxide cation	²Π	C_∞v
641	SeS	Selenium monosulfide	³Σ	C_∞v
642	SeS^-	selenium monosulfide anion	²Π	C_∞v
643	Se₂	Selenium diatomic	³Σ_g	D_∞h
644	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
645	Se₂^-	selenium diatomic anion	²Π	D_∞h
646	Se₂⁺	selenium diatomic cation	²Π_g	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	LiBr⁺	lithium bromide cation	²Π	C_∞v
749	CuCl	Copper monochloride	¹Σ	C_∞v
750	NaBr	Sodium Bromide	¹Σ	C_∞v
751	NaBr^-	sodium bromide anion	²Σ	C_∞v
752	NaBr⁺	sodium bromide cation	²Π	C_∞v
753	KBr	Potassium Bromide	¹Σ	C_∞v
754	LiF^-	lithium fluoride anion	²Σ	C_∞v
755	LiF⁺	lithium fluoride cation	²Π	C_∞v
756	BeF	Beryllium monofluoride	²Σ	C_∞v
757	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
758	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
759	BeCl	beryllium monochloride	²Σ	C_∞v
760	MgF	Magnesium monofluoride	²Σ	C_∞v
761	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
762	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
763	CaF	Calcium monofluoride	²Σ	C_∞v
764	MgCl	magnesium monochloride	²Σ	C_∞v
765	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
766	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
767	CaCl	calcium monochloride	²Σ	C_∞v
768	TiCl	Titanium Monochloride	⁴Σ	C_∞v
769	ZnF	Zinc monofluoride	²Σ	C_∞v
770	ZnCl	Zinc monochloride	²Σ	C_∞v
771	CaBr	Calcium monobromide
772	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
773	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
774	BF	Boron monofluoride	¹Σ	C_∞v
775	BF^-	Boron monofluoride anion	²Π	C_∞v
776	BF⁺	Boron monofluoride cation	²Σ	C_∞v
777	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
778	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
779	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
780	BCl	boron monochloride	¹Σ	C_∞v
781	BCl^-	boron monochloride anion	²Π	C_∞v
782	BCl⁺	boron monochloride cation	²Σ	C_∞v
783	AlCl	Aluminum monochloride	¹Σ	C_∞v
784	AlCl^-	aluminum monochloride anion	²Π	C_∞v
785	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
786	ScF	Scandium monofluoride	¹Σ	C_∞v
787	BBr	Boron monobromide	¹Σ	C_∞v
788	GaF	Gallium monofluoride	¹Σ	C_∞v
789	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
790	AlBr	Aluminum monobromide
791	GaCl	Gallium monochloride	¹Σ_G	C_∞v
792	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
793	GaBr	Gallium monobromide
794	CF	Fluoromethylidyne	²Π	C_∞v
795	CF^-	carbon monofluoride anion	³Σ	C_∞v
796	CF^-	carbon monofluoride anion	¹Σ	C_∞v
797	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
798	CCl	carbon monochloride	²Π	C_∞v
799	CCl^-	carbon monochloride anion	³Σ	C_∞v
800	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
801	SiF	silicon monofluoride	²Π	C_∞v
802	SiF^-	silicon monofluoride anion	³Σ	C_∞v
803	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
804	SiCl	Clorosilylidyne	²Π	C_∞v
805	SiCl^-	silicon monochloride anion	³Σ	C_∞v
806	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
807	CBr	Carbon monobromide	²Π	C_∞v
808	GeF	Germanium monofluoride	²Π	C_∞v
809	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
810	GeCl	Germanium monochloride	²Π	C_∞v
811	GeCl⁺	Germanium monochloride cation
812	SiBr	Silicon monobromide	²Π	C_∞v
813	SiBr⁺	Silicon monobromide cation
814	NF	nitrogen fluoride	³Σ	C_∞v
815	NF	nitrogen fluoride	¹Σ	C_∞v
816	NF^-	nitrogen monofluorine anion	²Π	C_∞v
817	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
818	NCl	nitrogen monochloride	³Σ	C_∞v
819	NCl	nitrogen monochloride	¹Σ	C_∞v
820	NCl^-	nitrogen monochloride anion	²Π	C_∞v
821	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
822	PF	phosphorus monofluoride	³Σ	C_∞v
823	PF	phosphorus monofluoride	¹Δ	C_∞v
824	PF^-	phosphorus monofluoride anion	²Π	C_∞v
825	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
826	PCl	phosphorus chloride	³Σ	C_∞v
827	PCl	phosphorus chloride	¹Σ	C_∞v
828	PCl^-	phosphorus monochloride anion	²Π	C_∞v
829	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
830	AsF	Arsenic monofluoride	³Σ	C_∞v
831	AsF	Arsenic monofluoride	¹Δ	C_∞v
832	NBr	nitrogen monobromide	³Σ^-	C_∞v
833	AsCl	Arsenic monochloride	³Σ	C_∞v
834	PBr	Phosphorus monobromide
835	FO	Oxygen monofluoride	²Π	C_∞v
836	FO^-	flourine oxide anion	¹Σ	C_∞v
837	FO⁺	fluorine monoxide cation	³Σ	C_∞v
838	ClO	Monochlorine monoxide	²Π	C_∞v
839	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
840	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
841	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
842	SF	Monosulfur monofluoride	²Π	C_∞v
843	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
844	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
845	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
846	SCl	sulfur monochloride	²Π	C_∞v
847	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
848	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
849	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
850	BrO	Bromine monoxide	²Π	C_∞v
851	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
852	BrO⁺	Bromine monoxide cation
853	SeF	Selenium monofluoride	²Π	C_∞v
854	SBr	Sulfur monobromide radical
855	SBr⁺	Sulfur monobromide cation
856	SeCl	Selenium monochloride	²Π	C_∞v
857	SeBr	Selenium monobromide
858	BrCl	Bromine monochloride	¹Σ	C_∞v
859	F₂	Fluorine diatomic	¹Σ_g	D_∞h
860	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
861	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
862	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
863	ClF^-	clorine monofluoride anion	²Σ	C_∞v
864	ClF⁺	clorine monofluoride cation	²Π	C_∞v
865	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
866	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
867	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
868	BrF	Bromine monofluoride	¹Σ	C_∞v
869	BrF^-	bromine fluoride anion	²Σ	C_∞v
870	BrF⁺	bromine fluoride cation	²Π	C_∞v
871	BrCl^-	bromine chloride anion	²Σ	C_∞v
872	BrCl⁺	bromine chloride cation	²Π	C_∞v
873	Br₂	Bromine diatomic	¹Σ_g	D_∞h
874	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
875	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
876	HCF	Fluoromethylene	¹A^'	C_s
877	HCF	Fluoromethylene	³A^"	C_s
878	HCCl	Chloromethylene	¹A^'	C_s
879	HCCl	Chloromethylene	³A^"	C_s
880	HSiF	fluorosilylene
881	HSiCl	Chlorosilylene
882	HSiBr	monobromosilylene
883	CHBr	bromomethylene	¹A^'	C_s
884	CHBr	bromomethylene	³A^"	C_s
885	HOF	Hypofluorous acid	¹A^'	C_s
886	DOCl	Hypochlorous acid-d	¹A^'	C_s
887	HOCl	hypochlorous acid	¹A^'	C_s
888	HOCl⁺	hypochlorous acid cation
889	HOBr	Hypobromous acid	¹A^'	C_s
890	HOBr⁺	Hypobromous acid cation	²A^"	C_s
891	F₂H⁺	Fluorine, protonated	¹A^'	C_s
892	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
893	ClFH⁺	Chlorine fluoride, F-protonated
894	FClH⁺	Chlorine fluoride, Cl-protonated
895	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
896	CH₂Br	bromomethyl radical	²A^'	C_s
897	CH₂Br	bromomethyl radical
898	CH₂F	fluoromethyl radical	²A	C_s
899	CH₂F⁺	fluoromethyl cation
900	CH₂Cl⁺	chloromethyl cation
901	CH₂Cl	chloromethyl radical	²A^'	C_s
902	CH₂Cl	chloromethyl radical	²B₁	C_2v
903	NH₂F	monofluoroamine	¹A^'	C_s
904	NH₂Cl	chloramine	¹A^'	C_s
905	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
906	CH₃F⁺	methyl fluoride cation
907	CD₃F	methylfluoride-d3	¹A₁	C_3v
908	CH₃F	Methyl fluoride	¹A₁	C_3v
909	CD₃Cl	methyl chloride d3	¹A₁	C_3v
910	CH₃Cl	Methyl chloride	¹A₁	C_3v
911	CH₃Cl⁺	Methyl chloride cation
912	SiH₃F	monofluorosilane	¹A₁	C_3v
913	SiH₃Cl	chlorosilane	¹A₁	C₁
914	CH₃Br	methyl bromide	¹A₁	C_3v
915	GeH₃F	monofluorogermane
916	GeH₃Cl	monochlorogermane
917	SiH₃Br	bromosilane	¹A₁	C_3v
918	NH₃Cl⁺	protonated monochloroammonia
919	CH₃ClH⁺	methyl chloride, protonated
920	NH₄Cl	Ammonium chloride
921	LiNe⁺	Lithium Neon cation
922	Ne₂	Neon diatomic	¹Σ_g	D_∞h
923	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
924	Ar₂	Argon diatomic	¹S_g	D_∞h
925	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
926	Li₃	Lithium trimer	²B₂	C_2v
927	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
928	C₃	carbon trimer	¹Σ_g	D_∞h
929	C₃	carbon trimer	¹A₁	C_2v
930	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
931	SiC₂	Silicon dicarbide
932	C₃H₃	cyclopropenyl radical	²A^'	C_s
933	C₃H₃	Propargyl radical	²B₁	C_s
934	C₃H₃^-	Propargyl anion	¹A^'	C_s
935	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
936	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
937	C₃H₄	cyclopropene	¹A₁	C_2v
938	CH₂CCH₂	allene	¹A₁	D_2d
939	CH₃CCH	propyne	¹A^'	C_3v
940	C₃H₅	Allyl radical	²A₂	C_2v
941	C₃H₅⁺	Allyl cation	¹A₁	C_2v
942	CH₃CHCH	1-propenyl radical	²A^'	C_s
943	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
944	C₃H₆	Cyclopropane	¹A₁^'	D_3h
945	CH₂CHCH₃	Propene	¹A^'	C_s
946	C₃H₇	n-Propyl radical	²A^"	C₁
947	C₃H₇⁺	cyclopropane, protonated
948	CH₃CHCH₃	Isopropyl radical	²A	C₂
949	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
950	C₃H₈	Propane	¹A₁	C_2v
951	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
952	Si₃H₈	trisilane
953	LiCN	lithium cyanide	¹Σ	C*V LiCN
954	LiCN	lithium cyanide	¹A^'	C_s
955	LiCN	lithium cyanide	¹Σ	C*V LiNC
956	NaCN	Sodium Cyanide	¹Σ	C_∞v
957	NaCN	Sodium Cyanide	¹A	C_s
958	NaCN	Sodium Cyanide	¹Σ	C_∞v
959	KCN	Potassium cyanide	¹Σ	C_∞v
960	KCN	Potassium cyanide	¹Σ	C_∞v
961	KCN	Potassium cyanide	¹A^'	C_s
962	ZnCN	Zinc monocyanide	²Σ	C_∞v
963	ZnNC	Zinc isocyanide	²Σ	C_∞v
964	AlCN	Aluminum monocyanide
965	AlNC	Aluminum isocyanide
966	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
967	CNN	Diazocarbene
968	NCN	Cyanoimidogen	³Σ_g	D_∞h
969	NCN	Cyanoimidogen	¹Σ_g	D_∞h
970	N₃	azide radical	²Π_g	D_∞h
971	N₃^-	azide anion	¹Σ_G	D_∞h
972	N₃⁺	azide cation	³Σ_g	D_∞h
973	N₃⁺	azide cation	³Σ	C_∞v
974	HCCN	cyanomethylene	³A^"	C_s
975	HCCN	cyanomethylene	³Σ	C_∞v
976	HCCN	cyanomethylene
977	HN₃	hydrogen azide	¹A^'	C_s
978	HN₃⁺	Hydrazoic acid cation
979	HNCNH	diiminomethane	¹A	C₂
980	CH₂N₂	diazirine	¹A₁	C_2v
981	CH₂NN	diazomethane	¹A₁	C_2v
982	NH₂CN	cyanamide	¹A^'	C_s
983	NH₂CN	cyanamide	¹A₁	C_2v
984	HNNNH⁺	1,2-Triazadienium
985	NH₂NN⁺	hydrazoic acid, protonated
986	CH₃CN	Acetonitrile	¹A₁	C_3v
987	CH₃CN^-	acetonitrile anion	²E	C_3v
988	CH₃CN^-	acetonitrile anion	²A^'	C_s
989	CH₃CN⁺	Acetonitrile cation	²E	C_3v
990	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
991	CH₃NC	methyl isocyanide	¹A₁	C_3v
992	CHNCH₂	2H-Azirine
993	CHNHCH	1H-Azirine
994	H₂CCNH	Ethenimine
995	H₂CNCH	methyleneaminomethylene
996	HCCNH₂	Ethynamine
997	HCNCH₂⁺	2H-Azirine cation
998	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
999	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1000	NH₂CNH⁺	cyanamide, cn protonated
1001	NH₃CN⁺	cyanamide, amine protonated
1002	CH₂CHNH	vinylazine	²A^"	CS cis
1003	CH₂CHNH	vinylazine	²A^"	CS trans
1004	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1005	NHCHNH₂	aminomethanimine	¹A	C₁
1006	C₂H₅N	Aziridine	¹A^'	C₁
1007	CH₂CHNH₂	aminoethene	¹A	C₁
1008	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1009	CH₃CHNH	ethanimine	¹A^'	CS NH up
1010	CH₃CHNH	ethanimine	¹A^'	CS NH down
1011	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1012	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1013	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1014	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1015	CH₃CH₂NH₂	Ethylamine
1016	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1017	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1018	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1019	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1020	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1021	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1022	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1023	Li₂S	dilithium sulfide	¹A₁	C_2v
1024	Na₂O	disodium monoxide	¹Σ_g	Linear
1025	Na₂O	disodium monoxide	¹A₁	C_2v
1026	Na₂S	Sodium sulfide
1027	Na₂S	Sodium sulfide
1028	LiO₂	Lithium dioxide
1029	NaO₂	Sodium superoxide
1030	CCO	Dicarbon monoxide	³Σ	C_∞v
1031	CCO	Dicarbon monoxide	¹Π	C_∞v
1032	CNO^-	fulminate	¹Σ	C_∞v
1033	NCO	isocyanato radical	²Π	C_∞v
1034	NCO^-	cyanate	¹Σ	C_∞v
1035	SCN	thiocyanato radical	²Π	C_∞v
1036	SCN^-	thiocyanide anion	¹Σ	C_∞v
1037	BO₂	Boron dioxide	²A^'	D_∞h
1038	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1039	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1040	N₂O	Nitrous oxide	¹Σ	C_∞v
1041	N₂O^-	Nitrous oxide anion	²A^'	C_s
1042	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1043	NNS	Nitrogen sulfide	¹Σ	C_∞v
1044	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1045	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1046	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1047	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1048	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1049	OCS	Carbonyl sulfide	¹Σ	C_∞v
1050	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1051	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1052	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1053	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1054	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1055	TiO₂	Titanium dioxide	¹A₁	C_2v
1056	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1057	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1058	OCSe	Carbonyl selenide	¹Σ	C_∞v
1059	SCSe	Carbon sulfide selenide
1060	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1061	CSe₂	Carbon diselenide	¹A₁	D_∞h
1062	NO₂	Nitrogen dioxide	²A₁	C_2v
1063	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1064	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1065	NSO	sulfinyl amidogen
1066	PO₂	Phosphorus dioxide	²A₁	C_2v
1067	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1068	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1069	SNO	Nitrogen oxide sulfide
1070	AsO₂	Aresenic dioxide	²A₁	C_2v
1071	O₃	Ozone	¹A₁	C_s
1072	O₃^-	Ozone anion	²B₁	C_2v
1073	O₃⁺	Ozone cation	²A₁	C_2v
1074	SO₂	Sulfur dioxide	¹A₁	C_2v
1075	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1076	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1077	SSO	Disulfur monoxide	¹A^'	C_s
1078	S₃	Sulfur trimer	¹A₁	C_2v
1079	S₃	Sulfur trimer
1080	S₃^-	Sulfur trimer anion	²B₁	C_2v
1081	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1082	SeO₂	Selenium dioxide	¹A₁	C_2v
1083	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1084	HCCO	ketenyl radical	²Π	C_∞v
1085	HCCO	ketenyl radical	²A^"	C_s
1086	HCNO	fulminic acid	¹Σ	C_∞v
1087	HCNO	fulminic acid	¹A^'	C_s
1088	HNCO	Isocyanic acid	¹A^'	C_s
1089	HOCN	cyanic acid	¹A^'	C_s
1090	HNCS	Isothiocyanic acid
1091	HSCN	thiocyanic acid	¹A^'	C_s
1092	HCO₂^-	formate anion	¹A₁	C_2v
1093	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1094	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1095	HCOO	formate neutral radical	²A^'	C_s
1096	HOCO	Hydrocarboxyl radical	¹A^'	cis
1097	HOCO	Hydrocarboxyl radical	¹A^'	trans
1098	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1099	HNO₂	Nitrous acid	¹A^'	C_s
1100	HNO₂⁺	nitrous acid cation	²A^'	C_s
1101	O₃H⁺	protonated ozone	¹A^'	C_s
1102	O₃H⁺	protonated ozone
1103	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1104	C₂H₂O	Oxirene	¹A₁	C_2v
1105	CH₂CO	Ketene	¹A₁	C_2v
1106	CH₂CO⁺	Ketene cation	²B₁	C_2v
1107	HCCOH	ethynol	¹A^'	C_s
1108	CH₂CS	Thioketene
1109	Be(OH)₂	Beryllium hydroxide
1110	Be(OH)₂	Beryllium hydroxide
1111	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1112	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1113	NH₂NO	Nitrosamide	¹A	C₁
1114	CH₂O₂	Dioxirane	¹A₁	C_2v
1115	H₂COO	Dioxymethyl radical	²A^'	C_s
1116	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1117	HCOOH	Formic acid	¹A^'	C_s
1118	HCOOH	Formic acid
1119	H₂O₃	Hydrogen trioxide	¹A	C₂
1120	HSSSH	trisulfane	¹A	C₂
1121	HSSSH	trisulfane	¹A^'	C_s
1122	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1123	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1124	BH₃CO	Borane carbonyl	¹A₁	C_3v
1125	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1126	CH₂CHO	Vinyloxy radical	²A^"	C_s
1127	CH₂COH⁺	ketene, protonated
1128	CH₃CO	Acetyl radical	²A^'	C_s
1129	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1130	CH₂NOH	formaldoxime	¹A^'	C_s
1131	CH₃NO	nitrosomethane	¹A^'	C_s
1132	CHONH₂	formamide	¹A^'	Planar
1133	CHONH₂	formamide	¹A	Non-Planar
1134	CNOH₃	1,2-oxaziridine	¹A	C₁
1135	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1136	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1137	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1138	CHSNH₂	thioformamide
1139	NHCHSH	Methanimidothioic acid
1140	CH₂OOH	CH2OOH radical	²A	C₁
1141	CH₃OO	methylperoxy radical	²A^"	C_s
1142	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1143	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1144	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1145	C₂H₄O⁺	ethylene oxide cation
1146	CH₂CHOH	ethenol	¹A^'	C_s
1147	CH₃CHO	Acetaldehyde	¹A^'	C_s
1148	CH₃CHO⁺	acetaldehyde cation
1149	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1150	C₂H₄S	Thiirane	¹A₁	C_2v
1151	CH₂CHSH	Ethenethiol
1152	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1153	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1154	NH₂CHOH⁺	Formamide, O-protonated
1155	CH₂(OH)₂	methanediol	¹A	C₂
1156	CH₃SSH	Hydrogen methyl disulfide
1157	HSCH₂SH	Methanedithiol
1158	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1159	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1160	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1161	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1162	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1163	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1164	CH₃OCH₂	methoxymethyl radical	²A	C₁
1165	NH₂CH₂OH	aminomethanol
1166	CH₃CH₂OH	Ethanol	¹A^'	C_s
1167	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1168	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1169	CH₃CH₂SH	ethanethiol	¹A	C₁
1170	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1171	CH₃SCH₃⁺	dimethyl sulfide cation
1172	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1173	CuF₂	Copper difluoride	²Π_g	D_∞h
1174	CuF₂	Copper difluoride
1175	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1176	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1177	FCN	Cyanogen fluoride	¹Σ	C_∞v
1178	ClCN	chlorocyanogen	¹Σ	C_∞v
1179	BrCN	Cyanogen bromide	¹Σ	C_∞v
1180	FBO	Boron monofluoride monoxide
1181	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1182	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1183	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1184	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1185	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1186	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1187	BeBr₂	Beryllium bromide
1188	CaBr₂	Calcium dibromide
1189	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1190	FCO	Carbonyl fluoride	²A^'	C_s
1191	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1192	ClCO	carbonyl monochloride	²A^'	C_s
1193	BF₂	Boron difluoride radical	²A₁	C_2v
1194	FNO	Nitrosyl fluoride	¹A^'	C_s
1195	ClNO	Nitrosyl chloride	¹A^'	C_s
1196	FNS	Thionitrosyl fluoride	¹A^'	C_s
1197	FSN	Thiazyl fluoride	¹A^'	C_s
1198	OPCl	Phosphorus oxychloride
1199	BrNO	Nitrosyl bromide	¹A^'	C_s
1200	CF₂	Difluoromethylene	¹A₁	D_∞h
1201	CF₂	Difluoromethylene	³B₁	C_2v
1202	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1203	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1204	CFCl	chlorofluoromethylene	¹A^'	C_s
1205	SiF₂	Silicon difluoride	¹A₁	C_2v
1206	SiF₂	Silicon difluoride	³B₁	C_2v
1207	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1208	CCl₂	dichloromethylene	¹A₁	C_2v
1209	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1210	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1211	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1212	GeF₂	Germanium difluoride	¹A₁	C_2v
1213	GeCl₂	Germanium dichloride	¹A₁	C_2v
1214	CBr₂	dibromomethylene	¹A₁	C_2v
1215	CBr₂	dibromomethylene	³B₁	C_2v
1216	FOO	Dioxygen monofluoride radical	²A^"	C_s
1217	FOO⁺	Fluorine dioxide cation
1218	ClOO	chloroperoxy radical	²A^"	C_s
1219	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1220	OClO	Chlorine dioxide	²B₁	D_∞h
1221	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1222	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1223	ClSO	Sulfur chloride oxide	²A^"	C_s
1224	ClS₂	Sulfur chloride	²A^"	C_s
1225	BrOO	Bromine dioxide
1226	OBrO	Bromine dioxide radical	²B₁	C_2v
1227	NF₂	Difluoroamino radical	²B₁	C_2v
1228	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1229	PF₂	Phosphorus difluoride
1230	PF₂⁺	Phosphorus difluoride cation
1231	FClO	chlorosyl fluoride	¹A^'	C_s
1232	F₂O	Difluorine monoxide	¹A₁	C_2v
1233	ClOF	Chlorine hypofluorite	¹A^'	C_s
1234	SF₂	sulfur difluoride	¹A₁	C_2v
1235	SF₂^-	sulfur difluoride anion	²A^'	C_s
1236	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1237	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1238	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1239	SCl₂	Sulfur dichloride	¹A₁	C_2v
1240	SeF₂	Selenium difluoride
1241	BrOCl	Bromine hypochlorite	¹A^'	C_s
1242	SeCl₂	Selenium Dichloride
1243	SBr₂	Sulfur dibromide
1244	SeBr₂	Selenium dibromide
1245	BrOBr	Bromine oxide	¹A₁	C_2v
1246	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1247	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1248	Br₃^-	tribromide anion
1249	SFCl	Sulfur chloride fluoride
1250	HCCF	Fluoroacetylene	¹Σ	C_∞v
1251	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1252	HCCCl	Chloroacetylene	¹Σ	C_∞v
1253	HCCBr	bromoacetylene	¹Σ	C_∞v
1254	HFCO	formyl fluoride	¹A^'	C_s
1255	HFCO⁺	formyl fluoride cation	²A^'	C_s
1256	COHCl	Formyl chloride	¹A^'	C_s
1257	COHBr	Formyl bromide	¹A^'	C_s
1258	BHF₂	Difluoroborane	¹A₁	C_2v
1259	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1260	CHCl₂	dichloromethyl radical	²B₁	C_2v
1261	CHCl₂	dichloromethyl radical	²A^'	C_s
1262	CHF₂	difluoromethyl radical	²A	C_s
1263	CHF₂⁺	difluoromethyl cation
1264	CHFCl	Chlorofluoromethyl radical
1265	CHFCl⁺	Chlorofluoromethyl cation
1266	CHCl₂⁺	dichloromethyl cation
1267	CHBr₂	dibromomethyl radical
1268	HOClO	Chlorous acid	¹A	C₁
1269	NHF₂	difluoramine
1270	NHCl₂	dichloroamine
1271	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1272	CH₂FCl	fluorochloromethane	¹A^'	C_s
1273	SiH₂F₂	difluorosilane
1274	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1275	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1276	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1277	CH₂Br₂	dibromomethane	¹A₁	C_2v
1278	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1279	CH₃MgBr	Methyl Magnesium Bromide
1280	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1281	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1282	C₂H₃Br	vinyl bromide	¹A^'	C_s
1283	CH₂FOH	fluoromethanol
1284	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1285	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1286	CHClCH₃	1-chloroethyl radical	²A	C₁
1287	C₂H₅F	fluoroethane	¹A^'	C_s
1288	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1289	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1290	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1291	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1292	C₄	Carbon tetramer	³Σ_g	D_∞h
1293	C₄	Carbon tetramer
1294	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1295	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1296	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1297	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1298	C₄H₄	cyclobutadiene	¹A_g	D_2h
1299	C₄H₄	Tetrahedrane
1300	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1301	C₄H₆	1-Methylcyclopropene	¹A	C₁
1302	C₄H₆	Cyclobutene	¹A₁	C_2v
1303	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1304	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1305	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1306	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1307	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1308	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1309	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1310	C₄H₈	methylcyclopropane	¹A^'	C_s
1311	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1312	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1313	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1314	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1315	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1316	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1317	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1318	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1319	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1320	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1321	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1322	Li₃N	trilithium nitride	¹A^'	D_3h
1323	Li₃N	trilithium nitride	¹A₁	C_3v
1324	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1325	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1326	P₄	Phosphorus tetramer	¹A₁	T_d
1327	As₄	Arsenic tetramer	¹A₁	T_d
1328	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1329	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1330	H₂CNCN	cyanamide, methylene
1331	HNCCNH	Ethenediimine
1332	C₃H₃N	acrylonitrile	¹A^'	C_s
1333	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1334	CH₃N₃	methyl azide	¹A^'	C_s
1335	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1336	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1337	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1338	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1339	CH₅N₃	Guanidine	¹A	C₁
1340	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1341	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1342	H₂NCHCHNH₂	diaminoethylene
1343	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1344	CH₆N₃⁺	guanidinium	¹A₁	D₃
1345	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1346	CH₇N₃	triaminomethane
1347	C₄H₈	cyclobutane	¹A₁	D_2d
1348	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1349	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1350	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1351	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1352	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1353	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1354	N(SiH₃)₃	trisilylamine
1355	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1356	(CH₃)₃NH⁺	protonated trimethyl amine
1357	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1358	K₂O₂	dipotassium dioxide
1359	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1360	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1361	ONNO	NO dimer	¹A_g	trans C2H
1362	ONNO	NO dimer	¹A₁	cis C2V
1363	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1364	CO₃^--	carbonate	¹A₁^'	D_3h
1365	CS₃^--	Carbonotrithioate
1366	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1367	NO₃^-	nitrate anion	¹A₁^'	D_3h
1368	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1369	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1370	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1371	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1372	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1373	SO₃^--	Sulfate dianion
1374	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1375	SeO₃	selenium trioxide	¹A₁^'	D_3h
1376	S₄	Sulfur tetramer
1377	S₄	Sulfur tetramer
1378	S₄	Sulfur tetramer
1379	HCO₃^-	bicarbonate anion
1380	HNO₃	Nitric acid	¹A^'	C_s
1381	HSO₃	Hydroxysulfonyl radical	²A	C₁
1382	NH₂NO₂	nitramide	¹A^'	C_s
1383	C₃H₂O	Propadienal
1384	C₃H₂O	Propadienal
1385	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1386	H₂CO₃	Carbonic acid	¹A₁	C_2v
1387	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1388	H₂SO₃	Sulfurous acid	¹A^'	C_s
1389	C₂H₃NO	Nitrosoethylene
1390	CH₃NCO	methylisocyante
1391	HOCH₂CN	cyanomethanol
1392	CH₃COO^-	acetate anion	¹A^'	eclipsed
1393	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1394	CH₃ONO	Methyl nitrite	¹A^'	C₁
1395	NH₂COOH	Carbamic acid	¹A^'	C_s
1396	NH₂COOH	Carbamic acid	¹A	C₁
1397	H₃BO₃	Boric acid	¹A^'	C_3h
1398	H₃AlO₃	Aluminum hydroxide
1399	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1400	C₃H₄O	allenol	¹A^'	C_s
1401	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1402	CH₂CHCHO	Acrolein	¹A^'	C_s
1403	CH₂CHCHO	Acrolein
1404	NH₂CONH₂	Urea	¹A	C₂
1405	NH₂CONH₂	Urea	¹A^'	C_s
1406	NH₂CONH₂	Urea	¹A₁	C_2v
1407	NH₂CSNH₂	Thiourea	¹A	C₂
1408	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1409	CH₃COOH	Acetic acid	¹A^'	C_s
1410	CH₃OCHO	methyl formate	¹A^'	C_s
1411	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1412	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1413	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1414	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1415	CH₂C(OH)NH₂	1-amino vinyl alchohol
1416	CH₃C(OH)=NH	Ethaninidic acid
1417	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1418	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1419	CH₃CONH₂	Acetamide	¹A^'	C₁
1420	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1421	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1422	CH₃CSNH₂	Ethanethioamide
1423	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1424	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1425	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1426	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1427	C₃H₅OH	Cyclopropanol	¹A	C₁
1428	C₃H₆O	2-Propen-1-ol	¹A	C₁
1429	C₃H₆O	Acetone enol	¹A^'	C_s
1430	C₃H₆O	Oxetane	¹A₁	C_2v
1431	C₃H₆O	Oxetane	¹A^'	C_s
1432	C₃H₆O	Propylene oxide	¹A	C₁
1433	CH₃CH₂CHO	Propanal	¹A^'	C_s
1434	CH₃COCH₃	Acetone	¹A₁	C_2v
1435	CH₃COCH₃^-	acetone anion	²A^'	C_s
1436	C₃H₆S	Thietane	¹A^'	C_s
1437	C₃H₆S	Thiirane, methyl-	¹A	C₁
1438	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1439	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1440	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1441	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1442	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1443	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1444	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1445	C₃H₇OH	1-Propanol	¹A^'	C_s
1446	C₃H₇OH	1-Propanol
1447	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1448	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1449	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1450	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1451	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1452	Li₂F₂	Lithium fluoride dimer
1453	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1454	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1455	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1456	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1457	FNO₂	Nitryl fluoride	¹A₁	C_2v
1458	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1459	ClNO₂	Nitryl chloride	¹A₁	C_2v
1460	ClONO	chlorine nitrite	¹A^'	CS cis
1461	BrONO	Bromine nitrite	¹A^'	CS trans
1462	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1463	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1464	CF₂O	Carbonic difluoride	¹A₁	C_2v
1465	CF₂O⁺	Carbonic difluoride cation
1466	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1467	CCl₂O	Phosgene	¹A₁	C_2v
1468	Cl₂CS	Thiophosgene	¹A₁	C_2v
1469	COBr₂	Carbonic dibromide	¹A₁	C_2v
1470	BF₃	Borane, trifluoro-	¹A^'	D_3h
1471	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1472	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1473	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1474	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1475	BF₃⁺	boron trifluoride cation
1476	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1477	BClF₂	Chlorodifluoroborane
1478	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1479	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1480	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1481	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1482	BCl₃⁺	Boron Trichloride cation
1483	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1484	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1485	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1486	BBr₃	Boron tribromide	¹A₁^'	D_3h
1487	ClO₃^-	chlorate anion	¹A₁	C_3v
1488	CF₃	Trifluoromethyl radical	²A₁	C_3v
1489	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1490	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1491	CF₂Cl	difluorochloromethyl radical
1492	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1493	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1494	CFCl₂	dichlorofluoromethyl radical
1495	CCl₃	Trichloromethyl radical	²A₁	C₃
1496	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1497	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1498	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1499	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1500	CBr₃	tribromomethyl radical
1501	FOOF	Perfluoroperoxide	¹A	C₂
1502	ClO₂F	Chloryl fluoride	¹A^'	C_s
1503	F₂SO	Thionyl Fluoride	¹A^'	C_s
1504	ClOOCl	Dichlorine dioxide	¹A	C₂
1505	FSSF	Difluorodisulfane	¹A	C₂
1506	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1507	SOCl₂	thionyl chloride	¹A^'	C_s
1508	SSCl₂	Thiothionyl chloride
1509	SeOCl₂	selenium oxychloride	¹A^'	C_s
1510	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1511	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1512	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1513	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1514	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1515	NCl₃	nitrogen trichloride	¹A₁	C_3v
1516	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1517	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1518	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1519	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1520	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1521	SF₃	Sulfur trifluoride	²A^'	C_s
1522	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1523	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1524	BrF₃	Bromine trifluoride	¹A₁	C_2v
1525	HClO₃	Chloric Acid	¹A^'	C_s
1526	HClO₃	Chloric Acid	¹A	C₁
1527	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1528	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1529	SiHF₃	trifluorosilane
1530	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1531	CDCl₃	trichloromethane-d	¹A₁	C_3v
1532	CHCl₃	Chloroform	¹A₁	C_3v
1533	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1534	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1535	CHFClBr	fluorochlorobromomethane	¹A	C₁
1536	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1537	CHBr₂F	dibromofluoromethane
1538	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1539	CHBr₃	bromoform	¹A₁	C_3v
1540	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1541	AsF₃H⁺	Arsenic trifluoride, protonated
1542	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1543	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1544	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1545	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1546	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1547	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1548	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1549	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1550	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1551	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1552	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1553	CH₃COF	Acetyl fluoride	¹A^'	NULL
1554	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1555	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1556	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1557	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1558	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1559	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1560	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1561	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1562	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1563	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1564	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1565	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1566	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1567	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1568	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1569	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1570	CH₂CHCH₂F	Allyl Fluoride
1571	CH₂CHCH₂F	Allyl Fluoride
1572	CH₃CHCHF	trans-1-Fluoro-1-propene
1573	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1574	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1575	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1576	CH₂FCH₂OH	2-fluoroethanol
1577	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1578	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1579	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1580	CH₂FCH₂CH₃	1-Fluoropropane
1581	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1582	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1583	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1584	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1585	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1586	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1587	B₅H₉	pentaborane9
1588	C₅H₄	pentatetraene
1589	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1590	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1591	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1592	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1593	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1594	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1595	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1596	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1597	C₅H₆	Propellane	¹A₁	D_3h
1598	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1599	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1600	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1601	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1602	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1603	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1604	C₅H₈	1,4-Pentadiene	¹A	C₂
1605	C₅H₈	1-pentyne	¹A^'	C_s
1606	C₅H₈	2,3-Pentadiene	¹A	C₁
1607	C₅H₈	Bicyclo[1.1.1]pentane
1608	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1609	C₅H₈	Cyclopentene	¹A^'	C_s
1610	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1611	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1612	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1613	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1614	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1615	C₅H₁₀	Cyclopentane	¹A	C₁
1616	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1617	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1618	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1619	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1620	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1621	C₅H₁₂	Pentane	¹A₁	C_2v
1622	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1623	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1624	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1625	C₃H₂N₂	Malononitrile	¹A₁	C_s
1626	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1627	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1628	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1629	C₄H₄N	pyrrolide radical	²A₂	C_2v
1630	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1631	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1632	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1633	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1634	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1635	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1636	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1637	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1638	C₄H₅N	Pyrrole	¹A₁	C_2v
1639	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1640	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1641	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1642	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1643	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1644	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1645	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1646	C₅H₈	Spiropentane	¹A₁	D_2d
1647	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1648	C₄H₉N	Pyrrolidine	¹A^'	C_s
1649	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1650	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1651	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1652	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1653	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1654	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1655	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1656	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1657	B₂O₃	diboron trioxide
1658	B₂O₃	diboron trioxide
1659	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1660	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1661	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1662	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1663	PO₄^---	phosphate	¹A₁	T_d
1664	SO₄^--	sulfate	¹A₁	T_d
1665	HOONO₂	peroxy nitric acid	¹A	C₁
1666	HSO₄^-	bisulfate anion	¹A^'	C_s
1667	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1668	CHOCOOH	oxo acetic acid	¹A^'	C_s
1669	CHOOCHO	diformyl ether
1670	H₂SO₄	Sulfuric acid	¹A	C₁
1671	H₂SeO₄	Selenic acid	¹A	C₂
1672	C₃H₃NO	Isoxazole	¹A^'	C_s
1673	C₃H₃NO	Oxazole	¹A^'	C_s
1674	C₃H₃NS	Thiazole
1675	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1676	H₃PO₄	Phosphoric Acid	¹A	C₃
1677	C₄H₄O	Furan	¹A₁	C₂
1678	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1679	C₄H₄S	Thiophene	¹A₁	C_2v
1680	C₄H₄Se	selenophene
1681	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1682	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1683	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1684	C₃H₄O₂	propanedial	¹A	C₁
1685	C₃H₄O₂	propenalol	¹A^'	C_s
1686	HOCHCCHOH	allenediol	¹A	C₂
1687	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1688	C₂H₄O₃	trioxolane124	¹A	C₂
1689	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1690	CH₂CHCONH₂	Acrylamide	¹A	C_s
1691	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1692	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1693	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1694	H₂NCH₂COOH	Glycine	¹A^'	C_s
1695	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1696	C₄H₆O	cis-2-butenal	¹A	C_s
1697	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1698	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1699	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1700	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1701	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1702	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1703	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1704	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1705	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1706	CH₂CHSCHCH₂	Divinyl sulfide
1707	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1708	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1709	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1710	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1711	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1712	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1713	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1714	C₃H₇NO	dimethylformamide	¹A^'	C_s
1715	C₃H₇NO	Propanamide	¹A^'	C₁
1716	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1717	C₄H₈O	Cyclobutanol	¹A^'	C₁
1718	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1719	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1720	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1721	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1722	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1723	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1724	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1725	C₃H₈O₂	Propylene glycol	¹A	C₁
1726	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1727	C₄H₁₀O	1-Butanol	¹A^'	C_s
1728	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1729	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1730	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1731	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1732	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1733	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1734	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1735	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1736	C₄H₉SH	1-Butanethiol
1737	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1738	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1739	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1740	FNO₃	Fluorine nitrate	¹A^'	C_s
1741	ClONO₂	Chlorine nitrate	¹A^'	C_s
1742	BrONO₂	Bromine nitrate	¹A^'	C_s
1743	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1744	ClO₄^-	perchlorate anion	¹A₁	T_d
1745	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1746	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1747	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1748	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1749	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1750	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1751	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1752	CF₄	Carbon tetrafluoride	¹A₁	T_d
1753	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1754	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1755	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1756	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1757	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1758	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1759	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1760	CCl₄	Carbon tetrachloride	¹A₁	T_d
1761	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1762	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1763	CBrCl₂F	bromodichlorofluoromethane
1764	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1765	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1766	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1767	CBr₂ClF	dibromochlorofluoromethane
1768	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1769	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1770	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1771	CBr₄	Carbon tetrabromide	¹A₁	T_d
1772	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1773	GeBr₄	Germanium tetrabromide
1774	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1775	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1776	SeF₄	Selenium tetrafluoride
1777	SCl₄	Sulfur tetrachloride
1778	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1779	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1780	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1781	HClO₄	perchloric acid	¹A	C_s
1782	HSO₃F	Fluorosulfonic acid	¹A	C₁
1783	CF₃OH	trifluoromethanol	¹A^'	C_s
1784	CH₂ClCCCl	1,3-dichloropropyne
1785	CHCl₂CCH	3,3-dichloropropyne
1786	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1787	CHCl₂CHO	dichloroacetaldehyde
1788	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1789	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1790	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1791	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1792	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1793	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1794	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1795	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1796	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1797	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1798	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1799	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1800	CH₂FCH₂CH₂F	1,3-difluoropropane
1801	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1802	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1803	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1804	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1805	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1806	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1807	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1808	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1809	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1810	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1811	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1812	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1813	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1814	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1815	C₂H₂N₂O	Furazan
1816	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1817	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1818	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1819	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1820	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1821	C₆H₄	Benzyne	¹A₁	C_2v
1822	C₆H₅	phenyl	²A₁	C_2v
1823	C₆H₅^-	phenyl anion	¹A₁	C_2v
1824	C₆H₆	Prismane
1825	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1826	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1827	C₆H₆	Benzene	¹A_1g	D_6h
1828	C₆H₆	Benzvalene	¹A₁	C_2v
1829	C₆H₆	Dewar Benzene
1830	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1831	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1832	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1833	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1834	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1835	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1836	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1837	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1838	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1839	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1840	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1841	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1842	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1843	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1844	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1845	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1846	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1847	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1848	C₆H₁₀	1-Hexyne	¹A^'	C_s
1849	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1850	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1851	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1852	C₆H₁₀	2-Hexyne	¹A^'	C₁
1853	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1854	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1855	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1856	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1857	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1858	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1859	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1860	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1861	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1862	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1863	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1864	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1865	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1866	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1867	C₆H₁₂	Cyclohexane	¹A	twist boat
1868	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1869	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1870	C₆H₁₂	hex-1-ene	¹A^'	C_s
1871	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1872	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1873	C₆H₁₄	Hexane	¹A_g	C_2h
1874	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1875	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1876	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1877	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1878	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1879	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1880	CH₃N₅	5-Aminotetrazole	¹A	C₁
1881	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1882	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1883	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1884	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1885	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1886	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1887	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1888	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1889	C₅H₅N	Pyridine	¹A₁	C_2v
1890	B₃N₃H₆	borazine	¹A₁^'	D_3h
1891	C₆H₆	Fulvene	¹A₁	C_2v
1892	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1893	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1894	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1895	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1896	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1897	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1898	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1899	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1900	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1901	C₅H₉N	Pentanenitrile	¹A^'	C_s
1902	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1903	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1904	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1905	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1906	C₅H₁₁N	Piperidine	¹A^'	NH axial
1907	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1908	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1909	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1910	C₂O₄^--	oxalate anion	¹A₁	D_2d
1911	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1912	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1913	C₃H₂O₃	vinylene carbonate
1914	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1915	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1916	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1917	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1918	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1919	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1920	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1921	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1922	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1923	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1924	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1925	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1926	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1927	C₄H₅NS	4-Methylthiazole	¹A	C₁
1928	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1929	C₅H₆O	2H-Pyran
1930	C₅H₆O	2-methylfuran	¹A^'	C_s
1931	C₅H₆O	3-Methylfuran	¹A^'	C_s
1932	C₅H₆O	Pentadienal
1933	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1934	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1935	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1936	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1937	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1938	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1939	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1940	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1941	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1942	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1943	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1944	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1945	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1946	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1947	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1948	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1949	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1950	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1951	C₄H₇NO	Methacrylamide	¹A	C₁
1952	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1953	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1954	C₃H₇ONO	Propyl nitrite	¹A	C₁
1955	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1956	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1957	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1958	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1959	NH₂COOC₂H₅	Urethane	¹A	C₁
1960	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1961	C₅H₈O	Cyclopentanone	¹A	C₂
1962	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1963	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1964	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1965	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1966	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1967	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1968	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1969	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1970	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1971	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1972	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1973	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1974	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1975	C₄H₉NO	Butanamide	¹A	C₁
1976	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1977	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1978	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1979	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1980	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1981	C₅H₁₀O	Cyclopentanol	¹A	C₁
1982	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1983	C₅H₁₀O	Pentanal	¹A^'	C₁
1984	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1985	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1986	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1987	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1988	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1989	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1990	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1991	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1992	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1993	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1994	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1995	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1996	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1997	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1998	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1999	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2000	C₅H₁₂O	2-Pentanol	¹A	C₁
2001	C₅H₁₂O	3-Pentanol	¹A	C₁
2002	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2003	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2004	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2005	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2006	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2007	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2008	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
2009	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2010	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2011	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2012	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2013	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2014	C₄F₂	difluorobutadiyne
2015	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2016	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2017	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2018	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2019	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2020	C₂ClF₃	Ethene, chlorotrifluoro-
2021	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2022	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2023	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2024	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2025	C₂Br₄	tetrabromoethene
2026	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2027	SiF₅^-	silicon pentafluoride anion
2028	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2029	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2030	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2031	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2032	SF₅	Sulfur pentafluoride	²A₁	C_4v
2033	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2034	BrF₅	bromine pentafluoride	¹A₁	C_4v
2035	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2036	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2037	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2038	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2039	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2040	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2041	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2042	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2043	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2044	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2045	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2046	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2047	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2048	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2049	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2050	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2051	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2052	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2053	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2054	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2055	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2056	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2057	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2058	C₄H₈O₂	Butanoic acid	¹A	C₁
2059	C₆H₅CH₂	benzyl radical	²B₁	C_s
2060	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2061	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2062	C₆H₅CH₃	toluene	¹A^'	C_s
2063	C₇H₈	Norbornadiene	¹A₁	C_2v
2064	C₇H₁₂	Norbornane	¹A₁	C_2v
2065	C₇H₁₄	cycloheptane	¹A	C₂
2066	C₇H₁₆	2-methylhexane	¹A	C₁
2067	C₇H₁₆	3-methylhexane	¹A	C₁
2068	C₇H₁₆	heptane	¹A₁	C_2v
2069	CH(CN)₃	tricyanomethane
2070	HN=C=C(CN)₂	Dicyanoketenimine
2071	C₆H₅NH₂	aniline	¹A^'	C_s
2072	C₆H₁₃N	cyclohexanamine	¹A	C₁
2073	C₆H₁₅N	triethylamine	¹A	C₃
2074	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2075	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2076	C₅H₄O₂	furfural	¹A^'	OCCO cis
2077	C₅H₄O₂	furfural	¹A^'	OCCO trans
2078	C₆H₅OH	phenol	¹A^'	C_s
2079	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2080	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2081	C₅H₈O₂	Acetylacetone	¹A	C₂
2082	C₇H₁₀	Norbornene
2083	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2084	C₆H₁₂O	Oxepane
2085	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2086	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2087	F₂CCCF₂	tetrafluoroallene
2088	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2089	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2090	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2091	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2092	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2093	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2094	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2095	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2096	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2097	C₆H₅Br	bromobenzene	¹A₁	C_2v
2098	C₈H₆	Calicene	¹A₁	C_2v
2099	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2100	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2101	C₈H₆	Pentalene	¹A_g	C_2h
2102	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2103	C₈H₈	cubane	¹A_1G	O_h
2104	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2105	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2106	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2107	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2108	C₈H₁₆	cyclooctane	¹A₁	D_4d
2109	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2110	C₈H₁₈	Octane	¹A_G	C_2h
2111	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2112	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2113	S₄N₄	Tetrasulfur tetranitride
2114	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2115	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2116	C₆H₅OCH₃	Anisole	¹A^'	C_s
2117	C₅H₉NO₂	Proline	¹A	C₁
2118	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2119	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2120	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2121	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2122	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2123	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2124	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2125	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2126	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2127	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2128	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2129	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2130	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2131	C₆H₄Cl₂	1,4-dichlorobenzene
2132	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2133	C₉H₈	Indene	¹A^'	C_s
2134	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2135	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2136	C₉H₂₀	Nonane	¹A₁	C_2v
2137	C(CN)₄	tetracyanomethane	¹A₁	T_d
2138	C₅H₄N₄	purine	¹A	C_s
2139	C₈H₇N	Indole	¹A^'	C_s
2140	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2141	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2142	C₆H₅COOH	benzoic acid	¹A^'	C_s
2143	CH₃COC₆H₅	acetophenone	¹A	C₁
2144	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2145	C₃F₆	hexafluoropropene
2146	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2147	C₈H₁₈O	1-Octanol
2148	C₁₀H₈	Azulene	¹A₁	C_2v
2149	C₁₀H₈	naphthalene	¹A_g	D_2h
2150	C₁₀H₁₀	bullvalene
2151	C₁₀H₁₆	adamantane	¹A₁	T_d
2152	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2153	C₁₀H₂₂	Decane	¹A_G	C_2h
2154	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2155	C₄F₆	perfluorobutadiene	¹A	C₂
2156	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2157	C₃F₈	perfluoropropane	¹A₁	C_2v
2158	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2159	C₁₂H₈	biphenylene	¹A_g	D_2h
2160	C₁₂H₁₀	biphenyl	¹A	D₂
2161	C₁₂H₁₀	Heptalene	¹A	C₂
2162	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2163	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2164	S₂F₁₀	disulphur decafluoride
2165	C₁₃H₁₀	Fluorene
2166	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2167	C₁₄H₁₄	Bibenzyl	¹A	C₂
2168	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2169	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2170	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2171	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2172	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2173	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	H₂OH₂CO	water formaldehyde dimer	h2oh2co
68	CH₃OHH₂O	methanol water dimer	ch3ohh2o
69	H₂OCH₃OH	water methanol dimer	h2och3oh
70	ICN	Cyanogen iodide	icn
71	INO	Nitrosyl iodide	ino
72	I₃^-	triiodide	i3-
73	CH₂FI	fluoroiodomethane	ch2fi
74	CH₂ClI	chloroiodomethane	ch2cli
75	CH₂BrI	bromoiodomethane	ch2bri
76	CH₂I₂	Diiodomethane	ch2i2
77	CH₂CHF⁺	fluoroethene cation	ch2chf+
78	C₂H₃I	Vinyl iodide	c2h3i
79	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
80	C₂H₅I	Ethyl iodide	c2h5i
81	XeF₂	Xenon difluoride	xef2
82	B(CH₃)₃	trimethylborane	bme3
83	SiH(CH₃)₃	trimethylsilane	trimsi
84	C₃H₇N	Azetidine	azet
85	Li₂O₂	dilithium dioxide	li2o2
86	Na₂O₂	disodium dioxide	na2o2
87	CO₃	Carbon trioxide	co3
88	TeO₃	Tellurium trioxide	teo3
89	C₂H₂CO	cyclopropenone	c2h2co
90	HCCCHO	2-propynal	hcccho
91	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
92	H₂CS₃	thiocarbonic acid	h2cs3
93	C₃H₄O	2-Propyn-1-ol	c107197
94	C₃H₄O	Methylketene	c6004440
95	NH₂CONH₂⁺	Urea cation	urea+
96	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
97	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
98	HCOOHH₂O	Formic acid water dimer	hcoohh2o
99	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
100	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
101	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
102	Na₂F₂	Sodium Fluoride Dimer	na2f2
103	AlBr₃	Aluminum Bromide	albr3
104	ClO₃	Chlorine trioxide	clo3
105	BrO₃^-	Bromate anion	bro3-
106	SbF₃	Antimony Trifluoride	sbf3
107	SbCl₃	Antimony Trichloride	sbcl3
108	AsBr₃	Arsenic tribromide	asbr3
109	NI₃	Nitrogen triiodide	ni3
110	PI₃	Phosphorus triiodide	pi3
111	ClSSCl	Disulfur dichloride	s2cl2
112	IF₃	iodone trifluoride	if3
113	CHF₂I	difluoroiodomethane	chf2i
114	CHFClI	fluorochloroiodomethane	chfcli
115	CHCl₂I	dichloroiodomethane	chcl2i
116	CHI₃	Iodoform	chi3
117	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
118	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
119	CH₂CFCH₃	2-fluoropropene	2fpro
120	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
121	C₅H₇	1,3-pentadienyl radical	pdyl
122	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
123	C₂H₃N₃	1H-1,2,4-Triazole	c288880
124	C₄H₅N	2H-pyrrole	pyrrole2
125	C₄H₅N	3H-pyrrole	pyrrole3
126	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
127	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
128	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
129	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
130	C₄H₄O⁺	Furan cation	furan+
131	C₄H₈O	Furan, tetrahydro-	thf
132	CH₃COCH₂CH₃	2-Butanone	buta2one
133	C₄H₁₀O⁺	1-Butanol cation	butanol1+
134	CCl₄⁺	Carbon tetrachloride cation	ccl4+
135	CF₃I	trifluoroiodomethane	cf3i
136	CCl₃I	trichloroiodomethane	ccl3i
137	CFClBrI	fluorochlorobromoiodomethane	cfclbri
138	CF₂I₂	difluorodiiodomethane	cf2i2
139	CCl₂I₂	dichlorodiiodomethane	ccl2i2
140	CBr₃I	tribromoiododmethane	cbr3i
141	CI₄	tetraiodomethane	ci4
142	SiI₄	silicon tetraiodide	sii4
143	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
144	CHClCCHCl	1,3-dichloroallene	chclcchcl
145	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
146	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
147	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
148	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
149	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
150	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
151	C₄H₉F	1-fluorobutane	butaf1
152	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
153	XeF₄	Xenon tetrafluoride	xef4
154	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
155	C₆H₆⁺	Benzene cation	c6h6+
156	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
157	C₆H₁₀	cyclohexene	cyclohexene
158	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
159	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
160	C₆H₁₂	3-methylenepentane	c760214
161	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
162	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
163	C₃H₃N₃	1,3,5-Triazine	triazine135
164	C₅H₅N	E-2,4-pentadienenitrile	bdcn
165	Li₂CO₃	Lithium Carbonate	li2co3
166	C₄H₄O₂	2(5H)-Furanone	furanone
167	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
168	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
169	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
170	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
171	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
172	C₅H₁₀O	2-Pentanone	mpk
173	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
174	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
175	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
176	C₂FCl₃	fluorotrichloroethene	c2fcl3
177	SbCl₅	Antimony pentachloride	sbcl5
178	IF₅	pentafluoroiodine	if5
179	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
180	C₇H₈	cycloheptatriene	cht
181	C₇H₈	Quadricyclane	qucy
182	C₆H₇N	2-Methylpyridine	mp
183	C₆H₁₃N	2-Methylpiperidine	pip2m
184	N₂O₅	Dinitrogen pentoxide	n2o5
185	C₆H₅O	phenoxy radical	phenoxy
186	C₅H₅NO	2(1H)-Pyridinone	c72762006
187	C₅H₅NO	2(3H)-Pyridinone	c9000048
188	C₅H₅NO	2(5H)-Pyridinone	c9000037
189	C₅H₅NO	2-Pyridinol	c109104
190	C₅H₅NO	3(2H)-Pyridinone	c9000004
191	C₅H₅NO	3(4H)-Pyridinone	c9000026
192	C₅H₅NO	3(6H)-Pyridinone	c9000015
193	C₅H₅NO	3-Pyridinol	c109002
194	C₅H₅NO	4(1H)-Pryidinone	c9000060
195	C₅H₅NO	4(3H)-Pryidinone	c9000059
196	C₅H₅NO	4-Pyridinol	c626642
197	C₆H₆O	2,4-Cyclohexadienone	c24599573
198	C₆H₅SH	Benzenethiol	phsh
199	C₄H₈O₂S	Sulfolane	sulfolane
200	CH(C₂H₃)₃	trivinyl methane	tvm
201	C₆H₁₂O	hexanal	c6h12o
202	CF₃COCl	trifluoroacetyl chloride	cf3cocl
203	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
204	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
205	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
206	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
207	C₆H₅F	Fluorobenzene	bzf
208	CH₃C₆H₄CH₃	meta-xylene	mxylene
209	CH₃C₆H₄CH₃	paraxylene	pxylene
210	C₄O₄^--	squarate dianion	c4o4--
211	S₈	Octasulfur	s8
212	C₄H₄N₂O₂	Uracil	uracil
213	C₆H₁₂O₂	Methyl pivalate	c598981
214	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
215	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
216	IF₇	Iodine heptafluoride	if7
217	C₆H₄F₂	metadifluorobenzene	mdfb
218	C₆N₄^-	tetracyanoethylene anion	tcne-
219	Fe(CO)₅	Iron pentacarbonyl	ipc
220	Fe(C₅H₅)₂	ferrocene	fecp2
221	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
222	C₁₂H₈	Acenaphthylene	acenaph
223	C₁₄H₁₀	Phenanthrene	phenanthrene
224	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