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

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

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	D₂	Deuterium diatomic	¹Σ_g	D_∞h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	HD	Deuterium hydride	¹Σ_g	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He⁺	Helium atom cation	²S	K_h
12	HeH	Helium hydride	²Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
14	Li	Lithium atom	²S	K_h
15	Li^-	Lithium atom anion	¹S	K_h
16	Li⁺	Lithium atom cation	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	K	Potassium atom	²S	K_h
20	Cu	Copper atom	²S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	KH	Potassium hydride	¹Σ	C_∞v
28	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
29	CuH	Copper monohydride	¹Σ	C_∞v
30	Be	Beryllium atom	¹S	K_h
31	Be⁺	Beryllium atom cation	²S	K_h
32	Mg	Magnesium atom	¹S	K_h
33	Mg⁺	Magnesium atom cation	²S	K_h
34	Ca	Calcium atom	¹S	K_h
35	Zn	Zinc atom	¹S	K_h
36	BeH	beryllium monohydride	²Σ	C_∞v
37	BeH^-	berylium monohydride anion	¹Σ	C_∞v
38	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
39	MgH	magnesium monohydride	²Σ	C_∞v
40	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
41	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
42	CaH	Calcium monohydride	²Σ	C_∞v
43	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
44	TiH	Titanium monohydride	⁴Φ	C_∞v
45	ZnH	Zinc monohydride	²Σ	C_∞v
46	ZnH⁺	Zinc, protonated
47	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
48	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
49	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
50	BeH₂⁺	Beryllium dihydride cation
51	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
52	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
53	B	Boron atom	²P	K_h
54	B	Boron atom	⁴P	K_h
55	B⁺	Boron atom cation	¹S	K_h
56	Al	Aluminum atom	²P	K_h
57	Al^-	Aluminum atom anion	³P	K_h
58	Al⁺	Aluminum atom cation	¹S	K_h
59	Sc	Scandium atom	²D	K_h
60	Sc⁺	Scandium cation	³D	K_h
61	Ga	Gallium atom	²P
62	Ga^-	Gallium atom anion	³P	O_h
63	Ga⁺	Gallium atom cation	¹S
64	BH	Boron monohydride	¹Σ	C_∞v
65	BH	Boron monohydride	³Π	C_∞v
66	BH^-	boron monohydride anion	²Π	C_∞v
67	BH^-	boron monohydride anion	⁴Σ	C_∞v
68	BH⁺	boron monohydride cation	²Σ	C_∞v
69	AlH	aluminum monohydride	¹Σ	C_∞v
70	AlH^-	aluminum monohydride anion	²Π	C_∞v
71	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
72	ScH	Scandium monohydride	¹Σ	C_∞v
73	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
74	GaH	Gallium monohydride	¹Σ	C_∞v
75	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
76	BH₂	boron dihydride	²A₁	C_2v
77	BH₂^-	boron dihydride anion	³B₁	C_2v
78	BH₂^-	boron dihydride anion	¹A₁	C_2v
79	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
80	AlH₂	aluminum dihydride	²A₁	C_2v
81	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
82	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
83	BH₃	boron trihydride	¹A₁^'	D_3h
84	BH₃⁺	boron trihydride cation	²B₂	C_2v
85	BH₃⁺	boron trihydride cation		C_2v
86	AlH₃	aluminum trihydride	¹A₁^'	D_3h
87	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
88	AlH₃^-	aluminum trihydride anion		C_3v
89	AlH₃⁺	aluminum trihydride cation	²E	D_3h
90	ScH₃	Scandium trihydride	¹A₁^'	D_3h
91	ScH₃	Scandium trihydride	¹A₁	C_3v
92	GaH₃	Gallium trihydride	¹A₁^'	D_3h
93	BH₄	borohydride	²B₂	C_2v
94	BH₄^-	borohydride anion	¹A₁	T_d
95	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
96	C	Carbon atom	³P₀	K_h
97	C	Carbon atom	³P₁	K_h
98	C^-	Carbon atom anion	²D	K_h
99	C⁺	Carbon atom cation	²P	K_h
100	Si	Silicon atom	³P	K_h
101	Si	Silicon atom	¹S	K_h
102	Si^-	Silicon atom anion	⁴S	K_h
103	Si⁺	Silicon atom cation	²P	K_h
104	Ti	Titanium atom	³F	K_h
105	Ge	Germanium atom	³P	K_h
106	Ge^-	Germanium anion	⁴S	K_h
107	Ge⁺	Germanium cation	²P	K_h
108	CH	Methylidyne	²Π_1/2	C_∞v
109	CH^-	methylidyne anion	³Σ	C_∞v
110	SiH	Silylidyne	²Π	C_∞v
111	SiH^-	silicon monohydride anion	³Σ	C_∞v
112	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
113	GeH	germylidene	²Π	C_∞v
114	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
115	CH₂	Methylene	³B₁	C_2v
116	CH₂	Methylene	³Σ_G	D_∞h
117	CH₂	Methylene	¹A₁	C_2v
118	CH₂^-	methylene anion	²B₁	C_2v
119	CH₂⁺	methylene cation	²A₁	C_2v
120	CH₂⁺	methylene cation	²Π	D_∞h
121	SiH₂	silicon dihydride	¹A₁	C_2v
122	SiH₂	silicon dihydride	³B₁	C_2v
123	SiH₂^-	silicon dihydride anion	²B₁	C_2v
124	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
125	GeH₂	germylene	¹A₁	C_2v
126	GeH₂^-	germylene anion	²B₁	C_2v
127	CH₃	Methyl radical	²A₁	D_3h
128	CH₃^-	methyl anion	¹A₁	C_3v
129	CH₃⁺	methyl cation	¹A₁^'	D_3h
130	SiH₃	Silyl radical	²A₁	C_3v
131	SiH₃^-	Silyl anion	¹A₁	C_3v
132	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
133	GeH₃	Germyl radical	²A₁	C_3v
134	GeH₃⁺	germyl cation	¹A₁^'	D_3h
135	CD₄	methane-d4	¹A₁	T_d
136	CH₂D₂	methane-d2	¹A₁	C_2v
137	CH₃D	methane-d	¹A₁	C_3v
138	CH₄	Methane	¹A₁	T_d
139	CH₄^-	Methane anion	²A₁	T_d
140	CH₄^-	Methane anion	²A₁	C_3v
141	CH₄⁺	Methane cation	²B₁	C_2v
142	CH₄⁺	Methane cation	²T₂	T_d
143	CH₄⁺	Methane cation	²B₂	D_2d
144	CHD₃	methane-d3	¹A₁	C_3v
145	SiH₂D₂	silane-d2
146	SiH₄	Silane	¹A₁	T_d
147	SiH₄⁺	Silane cation	²B₁	C_2v
148	GeH₄	Germane	¹A₁	T_d
149	SiH₅⁺	Silane, protonated
150	N	Nitrogen atom	⁴S	K_h
151	N⁺	Nitrogen atom cation	³P	K_h
152	P	Phosphorus atom	⁴S	K_h
153	V	Vanadium atom	⁴F	K_h
154	V⁺	Vanadium atom cation	⁵D	K_h
155	As	Arsenic atomic	⁴S	K_h
156	As^-	Arsenic anion	³P	K_h
157	As⁺	Arsenic cation	³P	K_h
158	NH	Imidogen	³Σ^-	C_∞v
159	NH	Imidogen	¹Σ⁺	C_∞v
160	NH^-	Imidogen anion	²Π	C_∞v
161	NH⁺	imidogen cation	²Π	C_∞v
162	PH	phosphorus monohydride	³Σ^-	C_∞v
163	PH	phosphorus monohydride	¹Δ	C_∞v
164	PH^-	phosphorus monohydride anion	²Π	C_∞v
165	PH⁺	phosphorus monohydride cation	²Π	C_∞v
166	AsH	Arsenic monohydride	³Σ	C_∞v
167	AsH	Arsenic monohydride	¹Σ	C_∞v
168	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
169	ND₂	Amidogen-d2	²B₁	C_2v
170	NH₂	Amino radical	²B₁	C_2v
171	NH₂^-	amino anion	¹A₁	C_2v
172	NH₂⁺	Amino cation	³B₁	C_2v
173	NH₂⁺	Amino cation	¹A₁	C_2v
174	PH₂	Phosphino radical	²B₁	C_2v
175	PH₂^-	Phosphino anion	¹A₁	C_2v
176	PH₂⁺	Phosphino cation	¹A₁	C_2v
177	AsH₂	Arsenic dihydride	²A₁	C_2v
178	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
179	ND₃	Ammonia-d3	¹A₁	C_3v
180	NH₃	Ammonia	¹A₁	C_3v
181	NH₃^-	Ammonia anion	²A₁	C_3v
182	NH₃⁺	ammonia cation	²A₂^"	D_3h
183	PH₃	Phosphine	¹A₁	C_3v
184	PH₃⁺	Phosphine cation	²A₁	C_3v
185	AsH₃	Arsine	¹A₁	C_3v
186	AsH₃⁺	Arsine cation	²A₁	C_3v
187	AsH₄⁺	Arsonium
188	NH₄	Ammonium radical
189	NH₄⁺	ammonium cation	¹A₁	T_d
190	PH₄	Phosphoranyl radical
191	PH₄⁺	phosphonium cation
192	O	Oxygen atom	³S	K_h
193	O⁺	Oxygen atom cation	⁴S	K_h
194	S	Sulfur atom	³P	K_h
195	S	Sulfur atom
196	S^-	Sulfur atom anion	²P	K_h
197	S⁺	Sulfur atom cation	⁴S	K_h
198	Se	Selenium atom	³P	K_h
199	Se^-	Selenium atom anion	²P	K_h
200	Se⁺	Selenium atom cation	⁴S	K_h
201	DO	Hydroxyl-d	²Π	C_∞v
202	OH	Hydroxyl radical	²Π	C_∞v
203	OH^-	hydroxide anion	¹Σ	C_∞v
204	OH⁺	hydoxyl cation	³Σ	C_∞v
205	OH⁺	hydoxyl cation	¹Σ	C_∞v
206	DS	Mercapto-d	²Π	C_∞v
207	HS	Mercapto radical	²Π	C_∞v
208	HS^-	mercapto anion	¹Σ	C_∞v
209	HS⁺	sulfur monohydride cation	³Σ	C_∞v
210	HS⁺	sulfur monohydride cation	¹Π	C_∞v
211	CrH	Chromium hydride	⁶Σ	C_∞v
212	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
213	HSe	Selenium monohydride	²Π	C_∞v
214	HSe^-	selenium monohydride anion	¹Σ	C_∞v
215	HSe⁺	selenium monohydride cation	³Σ	C_∞v
216	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
217	D₂O	Deuterium oxide	¹A₁	C_2v
218	H₂O	Water	¹A₁	C_2v
219	H₂O^-	water anion	²A₁	C_2v
220	H₂O^-	water anion	²A^'	C_s
221	H₂O⁺	water cation	²B₁	C_2v
222	HDO	Water-d1	¹A₁	C_2v
223	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
224	H₂S	Hydrogen sulfide	¹A₁	C_2v
225	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
226	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
227	H₂Se	Hydrogen selenide	¹A₁	C_2v
228	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
229	H₃O⁺	hydronium cation	¹A₁	C_3v
230	H₃S⁺	Sulfonium cation	¹A₁	C_3v
231	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
232	F	Fluorine atom	²P	K_h
233	F^-	Fluorine atom anion	¹S	K_h
234	F⁺	Fluorine atom cation	³S	K_h
235	F⁺	Fluorine atom cation	¹D	K_h
236	Cl	Chlorine atom	²P	K_h
237	Cl^-	Chlorine atom anion	¹S	K_h
238	Cl⁺	Chlorine atom cation	³P	K_h
239	Cl⁺	Chlorine atom cation	¹D	K_h
240	Br	Bromine atom	²P	K_h
241	Br^-	Bromine atom anion	¹S	K_h
242	Br⁺	Bromine atom cation	³P	K_h
243	DF	Hydrofluoric acid-d	¹Σ	C_∞v
244	HF	Hydrogen fluoride	¹Σ	C_∞v
245	HF^-	hydrogen fluoride anion	²Σ	C_∞v
246	HF⁺	hydrogen fluoride cation	²Π	C_∞v
247	DCl	Hydrochloric acid-d	¹Σ	C_∞v
248	HCl	Hydrogen chloride	¹Σ	C_∞v
249	HCl^-	hydrogen chloride anion	²Σ	C_∞v
250	HCl⁺	hydrogen chloride cation	²Π	C_∞v
251	HBr	hydrogen bromide	¹Σ	C_∞v
252	HBr^-	hydrogen bromide anion	²Σ	C_∞v
253	HBr⁺	hydrogen bromide cation	²Π	C_∞v
254	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
255	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
256	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
257	Ne	Neon atom	¹S	K_h
258	Ne	Neon atom
259	Ne⁺	Neon atom cation	²P	K_h
260	Ar	Argon atom	¹S	K_h
261	Fe	Iron atom	⁵D	K_h
262	Kr	Krypton atom	¹S	K_h
263	Kr⁺	Krypton cation	²P	K_h
264	HeLi⁺	Helium Lithium cation
265	NeH	neon hydrogen	²Σ	C_∞v
266	ArH⁺	Argon hydride cation	¹Σ	C_∞v
267	KrH⁺	Protonated Krypton	¹Σ	C_∞v
268	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
269	Li₂	Lithium diatomic	¹Σ_g	D_∞v
270	Li₂	Lithium diatomic	³Σ_u	D_∞v
271	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
272	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
273	NaLi	lithium sodium	¹Σ	C_∞v
274	NaLi^-	lithium sodium anion	²Σ	C_∞v
275	NaLi⁺	lithium sodium cation	²Σ	C_∞v
276	LiK	Lithium Potassium	¹Σ	C_∞v
277	Na₂	Sodium diatomic	¹Σ_g	D_∞h
278	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
279	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
280	NaK	Sodium Potassium	¹Σ	C_∞v
281	NaK⁺	Sodium Potassium diatomic cation		1
282	K₂	Potassium diatomic	¹Σ_g	D_∞h
283	Cu₂	Copper diatomic	¹Σ_g	D_∞h
284	LiBe	Lithium Beryllium	²Σ	C_∞v
285	LiMg	Lithium magnesium	²Σ	C_∞v
286	NaBe	Sodium Beryllium	²Σ	C_∞v
287	NaMg	Sodium Magnesium	²Σ	C_∞v
288	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
289	Be₂	Beryllium diatomic	³Π_g	D_∞h
290	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
291	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
292	BeMg	Beryllium Magnesium	¹Σ	C_∞v
293	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
294	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
295	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
296	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
297	LiB	Lithium boride	³Π	C_∞v
298	LiAl	Lithium Aluminum
299	NaAl	Sodium aluminum	¹Σ	C_∞v
300	BeB	Beryllium monoboride	²Π	C_∞v
301	B₂	Boron diatomic	³Σ_g	D_∞h
302	B₂	Boron diatomic	¹Σ_g	D_∞h
303	B₂	Boron diatomic	⁵Σ_u	D_∞h
304	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
305	B₂⁺	Boron diatomic cation	²Π	D_∞h
306	BAl	Boron Aluminum	³Σ	C_∞v
307	Al₂	Aluminum diatomic	³Σ_g	D_∞h
308	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
309	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
310	BGa	Boron Gallium	³Σ	C_∞v
311	AlGa	Aluminum Gallium	³Σ	C_∞v
312	AlGa	Aluminum Gallium	¹Σ	C_∞v
313	Ga₂	Gallium diatomic	³P_iu
314	HBBH	Diborane(2)	³Σ_G	D_∞h
315	LiBH₄	Lithium borohydride	¹A₁	C_3v
316	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
317	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
318	B₂H₆	Diborane	¹A_g	D_2h
319	B₂H₆⁺	Diborane cation
320	Al₂H₆	dialane	¹A_G	D_2h
321	Ga₂H₆	digallane	¹A_G	D_2h
322	LiC	Lithium Carbide	⁴Σ	C_∞v
323	BeC	Beryllium Carbide	³Σ^-	C_∞v
324	BeC	Beryllium Carbide
325	CaC	Calcium monocarbide
326	BC	boron monocarbide	⁴Σ^-	C_∞v
327	BC	boron monocarbide	²Π	C_∞v
328	BC^-	boron monocarbide anion	³Π_u	C_∞v
329	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
330	BC⁺	boron monocarbide cation	³Σ	C_∞v
331	BC⁺	boron monocarbide cation	¹Σ	C_∞v
332	AlC	Aluminum carbide	⁴Σ	C_∞v
333	BSi	Boron silicide	⁴Σ	C_∞v
334	BSi	Boron silicide	²Σ	C_∞v
335	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
336	C₂	Carbon diatomic	³Π_u	D_∞h
337	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
338	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
339	SiC	silicon monocarbide	³Σ	C_∞v
340	SiC	silicon monocarbide	¹Σ	C_∞v
341	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
342	SiC⁺	silicon monocarbide cation	²Π	C_∞v
343	Si₂	Silicon diatomic	³Σ_g	D_∞h
344	Si₂	Silicon diatomic	¹Σ_g	D_∞h
345	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
346	Si₂⁺	silcon diatomic cation	²Π	D_∞h
347	GeC	Germanium monocarbide	¹Σ	C_∞v
348	GeC	Germanium monocarbide
349	SiGe	Silicon Germanium
350	Ge₂	Germanium diatomic	³Σ_g	D_∞h
351	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
352	C₂H	Ethynyl radical	²Σ	C_∞v
353	C₂H^-	Ethynyl anion	¹Σ	C_∞v
354	C₂H⁺	Ethynyl cation	³Π	C_∞v
355	ZnCH₂	Zinc methylene	³B₁	C_2v
356	ZnCH₂	Zinc methylene	¹A₁	C_2v
357	ZnCH₂	Zinc methylene	¹A^'	C_s
358	C₂H₂	Acetylene	¹Σ_g	D_∞h
359	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
360	C₂H₂⁺	acetylene cation
361	CCH₂	vinylidene	³B₂	C_2v
362	H₂CC^-	vinylidene anion
363	HCCH^-	acetylene anion
364	HCCH^-	acetylene anion
365	Si₂H₂	disilyne
366	Si₂H₂	disilyne
367	Si₂H₂	disilyne
368	Si₂H₂	disilyne
369	CH₃Li	methyl lithium	¹A₁	C_3v
370	ZnCH₃	Zinc monomethyl	²A₁	C_3v
371	CH₂BH	methyleneborane	¹A₁	C_2v
372	C₂H₃	vinyl	²A^'	C_s
373	C₂H₃^-	vinyl anion	¹A^'	C_s
374	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
375	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
376	C₂H₄	Ethylene	¹A_g	D_2h
377	C₂H₄^-	Ethylene anion	²B_2g	D_2h
378	C₂H₄^-	Ethylene anion	²A_g	C_2h
379	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
380	C₂H₄⁺	Ethylene cation	²B₃	D₂
381	CH₃CH	methylmethylene	³A^"	C_s
382	CH₂SiH₂	silaethylene	¹A₁	C_2v
383	Si₂H₄	Disilene
384	Si₂H₄	Disilene
385	Si₂H₄	Disilene
386	CH₃BH₂	methylborane	¹A^'	C_s
387	C₂H₅	Ethyl radical	²A^'	C_s
388	C₂H₅^-	Ethyl anion	¹A^'	C_s
389	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
390	C₂H₆	Ethane	¹A_1g	D_3d
391	C₂H₆	Ethane	¹A₁^'	D_3h
392	C₂H₆⁺	ethane cation	²B_g	C_2h
393	C₂H₆⁺	ethane cation	²A_g	C_i
394	CH₃SiH₃	methyl silane	¹A₁	C₃
395	Si₂H₆	disilane	¹E_u	D_3d
396	C₂H₇⁺	Ethane, protonated	¹A	C₂
397	LiN	Lithium Nitride	³Σ	C_∞v
398	LiP	Lithium monophosphide
399	LiP	Lithium monophosphide
400	BeN	Beryllium mononitride	⁴Σ	C_∞v
401	BeN	Beryllium mononitride	²Π	C_∞v
402	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
403	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
404	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
405	MgN	Magnesium Nitride
406	MgN	Magnesium Nitride
407	BN^-	boron nitride anion	²Σ	C_∞v
408	AlN⁺	aluminum mononitride cation	²Π	C_∞v
409	BP	Boron monophosphide	³Π	C_∞v
410	BP	Boron monophosphide	¹Σ	C_∞v
411	AlP	Aluminum monophosphide	³Σ	C_∞v
412	AlP	Aluminum monophosphide	³Π	C_∞v
413	AlP	Aluminum monophosphide	¹Σ	C_∞v
414	GaN	Gallium mononitride	³Π	C_∞v
415	GaN	Gallium mononitride	¹Σ	C_∞v
416	GaP	Gallium monophosphide	³Σ	C_∞v
417	GaP	Gallium monophosphide	¹Σ	C_∞v
418	GaAs	Gallium arsenide	³Π
419	GaAs	Gallium arsenide	¹Σ
420	BN	boron nitride	³Π	C_∞v
421	BN	boron nitride	¹Σ	C_∞v
422	BN⁺	boron nitride cation	²Π	C_∞v
423	AlN	Aluminum nitride	³Π_i	C_∞v
424	AlN	Aluminum nitride	¹Σ	C_∞v
425	CN	Cyano radical	²Σ	C_∞v
426	CN^-	cyanide anion	¹Σ	C_∞v
427	CN⁺	Cyano cation	¹Σ	C_∞v
428	CP	Carbon monophosphide	²Σ	C_∞v
429	CP^-	carbon monophosphide anion	¹Σ	C_∞v
430	CP⁺	carbon monophosphide cation	³Σ	C_∞v
431	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
432	SiN	Silicon nitride	²Σ	C_∞v
433	SiN^-	silicon mononitride anion	¹Σ	C_∞v
434	SiN⁺	silicon mononitride cation	³Π	C_∞v
435	SiP	Silicon monophosphide	²Π	C_∞v
436	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
437	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
438	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
439	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
440	N₂	Nitrogen diatomic
441	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
442	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
443	PN	Phosphorus mononitride	¹Σ	C_∞v
444	PN^-	phosphorus nitride anion	²Π	C_∞v
445	PN⁺	phosphorus nitride cation	²Π	C_∞v
446	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
447	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
448	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
449	AsN	Arsenic mononitride	¹Σ	C_∞v
450	AsP	Arsenic monophosphide	¹Σ	C_∞v
451	HNB	hydrogen nitrogen boron	²Σ	C_∞v
452	HNC	hydrogen isocyanide	¹Σ	C_∞v
453	HCN	Hydrogen cyanide	¹Σ	C_∞v
454	HCN^-	Hydrogen cyanide anion	²A^'	C_s
455	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
456	HNC⁺	hydrogen isocyanide cation
457	HCP	Phosphaethyne	¹Σ	C_∞v
458	HCP⁺	Phosphaethyne cation
459	NNH	Dinitrogen monohydride	²A^'	C_s
460	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
461	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
462	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
463	LiNH₂	lithium amide
464	HBNH	Boranimine	¹Σ	C_∞v
465	CNH₂	Aminomethylidyne radical	²B₂	C_2v
466	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
467	HCNH	methyleneazane	²A^'	CS cis
468	HCNH	methyleneazane	²A^'	CS trans
469	H₂NN	Isodiazene
470	N₂H₂	(E)-diazene	¹A_g	C_2h
471	N₂H₂	(Z)-Diazene	¹A₁	C_2v
472	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
473	CH₂NH	Methanimine	¹A^'	C_s
474	CH₂NH⁺	Methanimine cation
475	CHNH₂	aminomethylene
476	CHNH₂⁺	Aminocarbene cation
477	CH₂PH	Phosphaethene	¹A^'	C_s
478	BH₂NH₂	Boranamine
479	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
480	N₂H₄	Hydrazine	¹A	C₂
481	N₂H₄⁺	hydrazine cation	²A_G	C_2h
482	P₂H₄	Diphosphine	¹A	C₂
483	CH₃NH₂	methyl amine	¹A^'	C_s
484	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
485	CH₃PH₂	Methyl phosphine	¹A^'	C_s
486	SiH₃NH₂	Silane, amino
487	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
488	BH₃PH₃	borane phosphine
489	BH₃NH₃	borane ammonia	¹A₁	C_3v
490	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
491	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
492	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
493	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
494	N₂H₇⁺	ammonia ammonium dimer
495	LiO	lithium oxide	²Σ	C_∞v
496	LiO^-	lithium oxide anion	¹Σ	C_∞v
497	LiO⁺	lithium oxide cation	³Σ	C_∞v
498	LiO⁺	lithium oxide cation	¹Σ	C_∞v
499	LiS	Lithium monosulfide	²Π	C_∞v
500	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
501	NaO	sodium monoxide	²Σ	C_∞v
502	NaO^-	sodium oxide anion	¹Σ	C_∞v
503	NaO⁺	sodium oxide cation	³Σ	C_∞v
504	KO	Potassium monoxide	²Σ	C_∞v
505	KO⁺	Potassium monoxide cation	³Σ	C_∞v
506	NaS	Sodium sulfide	²Π	C_∞v
507	CuO	Copper Monoxide	²Π	C_∞v
508	LiSe	Lithium monoselenide
509	BeO	beryllium oxide	¹Σ	C_∞v
510	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
511	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
512	BeS	beryllium sulfide	¹Σ	C_∞v
513	MgO	magnesium oxide	¹Σ⁺	C_∞v
514	MgO^-	magnesium oxide anion	²Σ	C_∞v
515	MgO⁺	magnesium oxide cation	²Π	C_∞v
516	CaO	Calcium monoxide	¹Σ	C_∞v
517	MgS	magnesium sulfide	¹Σ	C_∞v
518	MgS^-	magnesium sulfide anion	²Σ	C_∞v
519	MgS⁺	magnesium sulfide cation	²Π	C_∞v
520	CaS	Calcium sulfide	¹Σ	C_∞v
521	ZnO	zinc monoxide	¹Σ	C_∞v
522	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
523	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
524	BO	boron monoxide	²Σ	C_∞v
525	BO^-	boron monoxide anion	¹Σ	C_∞v
526	AlO	Aluminum monoxide	²Σ	C_∞v
527	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
528	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
529	BS	boron sulfide	²Σ	C_∞v
530	BS^-	boron monosulfide anion	¹Σ	C_∞v
531	BS⁺	boron monosulfide cation	¹Σ	C_∞v
532	AlS	Aluminum sulfide	²Σ	C_∞v
533	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
534	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
535	ScO	Scandium monoxide	²Σ	C_∞v
536	GaO	Gallium monoxide	²Σ	C_∞v
537	GaS	Gallium monosulfide
538	BO⁺	boron monoxide cation	¹Σ	C_∞v
539	CO	Carbon monoxide	¹Σ	C_∞v
540	CO	Carbon monoxide	³Π	C_∞v
541	CO^-	carbon monoxide anion	²Π	C_∞v
542	CO⁺	carbon monoxide cation	²Σ	C_∞v
543	CS	carbon monosulfide	¹Σ	C_∞v
544	CS^-	carbon monosulfide anion	²Π	C_∞v
545	CS⁺	carbon monosulfide cation	²Σ	C_∞v
546	SiO	Silicon monoxide	¹Σ	C_∞v
547	SiO^-	silicon monoxide anion	²Π	C_∞v
548	SiO⁺	silicon monoxide cation	²Σ	C_∞v
549	SiS	silicon monosulfide	¹Σ	C_∞v
550	SiS^-	silicon monosulfide anion	²Π	C_∞v
551	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
552	TiO	Titanium monoxide	³Δ	C_∞v
553	CSe	Carbon monoselenide	¹Σ	C_∞v
554	CSe^-	Carbon monoselenide anion	²Π	C_∞v
555	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
556	GeO	Germanium monoxide	¹Σ	C_∞v
557	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
558	GeS	Germanium monosulfide	¹Σ	C_∞v
559	SiSe	Silicon Monoselenide
560	SiSe⁺	Silicon Monoselenide cation
561	GeSe	Germanium monoselenide
562	NO	Nitric oxide	²Π	C_∞v
563	NO^-	nitric oxide anion	³Σ	C_∞v
564	NO^-	nitric oxide anion	¹Δ	C_∞v
565	NO⁺	nitric oxide cation	¹Σ	C_∞v
566	NS	Mononitrogen monosulfide	²Π	C_∞v
567	NS^-	nitrogen sulfide anion	³Σ	C_∞v
568	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
569	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
570	PO	Phosphorus monoxide	²Π	C_∞v
571	PO^-	phosphorus monoxide anion	³Σ	C_∞v
572	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
573	PS	phosphorus sulfide	²Σ	C_∞v
574	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
575	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
576	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
577	VO	Vanadium monoxide	⁴Σ^-
578	NSe	Nitrogen monoselenide	²Π	C_∞v
579	AsS	Arsenic monosulfide	²Π	C_∞v
580	PSe	Phosphorus monoselenide	²Π	C_∞v
581	AsSe	Arsenic monoselenide	²Π	C_∞v
582	O₂	Oxygen diatomic	³Σ_g	D_∞h
583	O₂	Oxygen diatomic	¹Δ_g	D_∞h
584	O₂^-	oxygen diatomic anion	²Π	D_∞h
585	O₂^--	dioxygen dianion
586	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
587	SO	Sulfur monoxide	³Σ	C_∞v
588	SO	Sulfur monoxide	¹Σ	C_∞v
589	SO^-	sulfur monoxide anion	²Π	C_∞v
590	SO⁺	sulfur monoxide cation	²Π	C_∞v
591	S₂	Sulfur diatomic	³Σ_g	D_∞h
592	S₂	Sulfur diatomic	¹Σ	D_∞h
593	S₂^-	sulfur diatomic anion	²Π	D_∞h
594	S₂⁺	sulfur diatomic cation	²Π	D_∞h
595	SeO	Selenium monoxide	³Σ	C_∞v
596	SeO	Selenium monoxide	¹?	C_∞v
597	SeO^-	selenium monoxide anion	²Π	C_∞v
598	SeO⁺	selenium monoxide cation	²Π	C_∞v
599	SeS	Selenium monosulfide	³Σ	C_∞v
600	SeS^-	selenium monosulfide anion	²Π	C_∞v
601	SeS⁺	selenium monosulfide cation	²Π	C_∞v
602	Se₂	Selenium diatomic	³Σ_g	D_∞h
603	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
604	Se₂^-	selenium diatomic anion	²Π	D_∞h
605	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
606	LiOH	lithium hydroxide	¹Σ	C_∞v
607	NaOH	sodium hydroxide	¹Σ	C_∞v
608	KOH	Potassium hydroxide	¹Σ	C_∞v
609	BeOH	beryllium monohydroxide	²A^'	C_s
610	BeOH	beryllium monohydroxide	²Σ	C_∞v
611	MgOH	magnesium hydroxide	²A^'	C_s
612	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
613	HBO	Boron hydride oxide	¹Σ	C_∞v
614	HBS	hydrogen boron sulfide	¹Σ	C_∞v
615	COH	Hydroxymethylidyne
616	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
617	HCO	Formyl radical	²A^'	C_s
618	HCO^-	formyl anion	¹A^'	C_s
619	HCO⁺	Formyl cation	¹Σ	C_∞v
620	HCS	Thioformyl radical	²A^'	C_s
621	HNO	Nitrosyl hydride	¹A^'	C_s
622	HNO^-	Nitrosyl hydride anion	²A^"	C_s
623	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
624	NOH	Hydroxyimidogen	³A^"	C_s
625	NOH⁺	O-protonated nitric oxide	²A^'	C_s
626	HO₂	Hydroperoxy radical	²A^"	C_s
627	HO₂^-	Hydroperoxy anion	¹A^'	C_s
628	HO₂⁺	Hydroperoxy cation	³A^"	C_s
629	HSO⁺	Sulfur Monoxide, S-protonated
630	SOH	Sulfur Hydroxide
631	SOH⁺	Sulfur Monoxide, protonated
632	HS₂	Thiosulfeno radical	²A^"	C_s
633	H₂CO	Formaldehyde	¹A₁	C_2v
634	H₂CO^-	formaldehyde anion	²A^'	C_s
635	H₂CO^-	formaldehyde anion
636	H₂CO⁺	formaldehyde cation	²B₂	C_2v
637	HOCH	hydroxycarbene	¹A^'	CS trans
638	HOCH	hydroxycarbene	¹A^'	CS cis
639	H₂CS	Thioformaldehyde	¹A₁	C_2v
640	H₂CS^-	thioformaldehyde anion
641	H₂CS^-	thioformaldehyde anion
642	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
643	H₂CSe	Selenoformaldehyde
644	H₂NO	nitroxide	²B₁	C_2v
645	H₂NO	nitroxide	²A^'	C_s
646	H₂O₂	Hydrogen peroxide	¹A	C₂
647	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
648	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
649	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
650	H₂OO	water oxide
651	HOSH	hydrogen thioperoxide
652	H₂S₂	Disulfane	¹A	C₂
653	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
654	H₂Se₂	hydrogen diselenide
655	CH₂OH	Hydroxymethyl radical	²A	C₁
656	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
657	CH₃O	Methoxy radical	²A^'	C₁
658	CH₃O^-	methoxy anion	¹A₁	C_3v
659	CH₃O⁺	Methoxy cation	³A₁	C_3v
660	CH₃S	thiomethoxy	²A^'	C_3v
661	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
662	NH₂OH	hydroxylamine	¹A^'	C_s
663	NH₂OH⁺	Hydroxylamine cation
664	NH₃O	Ammonia Oxide	¹A₁	C_3v
665	H₂POH	Phosphinous acid	¹A₁^'	CS trans
666	H₂POH	Phosphinous acid	¹A₁^'	CS cis
667	H₃PO	Phosphine oxide	¹A₁	C_3v
668	NH₂SH	Thiohydroxylamine
669	NH₂SH	Thiohydroxylamine
670	NH₃S	sulfidoazane
671	CH₃OH	Methyl alcohol	¹A^'	C_s
672	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
673	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
674	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
675	CH₃OH⁺	Methyl alcohol cation	²A	C₁
676	CH₃SH	Methanethiol	¹A^'	C_s
677	CH₃SH⁺	Methanethiol cation	²A^"	C_s
678	SiH₃OH	silanol
679	CH₃SeH	Methane selenol	¹A^'	C_s
680	NH₂OH₂⁺	protonated hydroxylamine
681	NH₃OH⁺	N-protonated hydroxylamine
682	H₂OH₂O	water dimer	¹A^'	C_s
683	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
684	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
685	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
686	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
687	LiF	lithium fluoride	¹Σ	C_∞v
688	LiCl	lithium chloride	¹Σ	C_∞v
689	LiCl^-	lithium chloride anion	²Σ	C_∞v
690	LiCl⁺	lithium chloride cation	²Π	C_∞v
691	NaF	sodium fluoride	¹Σ	C_∞v
692	NaF^-	sodium fluoride anion	²Σ	C_∞v
693	NaF⁺	sodium fluoride cation	²Σ	C_∞v
694	KF	Potassium Fluoride	¹Σ	C_∞v
695	NaCl	Sodium Chloride	¹Σ	C_∞v
696	NaCl^-	sodium chloride anion	²Σ	C_∞v
697	NaCl⁺	sodium chloride cation	²Π	C_∞v
698	KCl	Potassium Chloride	¹Σ	C_∞v
699	CuF	Copper monofluoride	¹Σ	C_∞v
700	LiBr	Lithium Bromide	¹Σ	C_∞v
701	LiBr^-	lithium bromide anion	²Σ	C_∞v
702	LiBr⁺	lithium bromide cation	²Π	C_∞v
703	CuCl	Copper monochloride	¹Σ	C_∞v
704	NaBr	Sodium Bromide	¹Σ	C_∞v
705	NaBr^-	sodium bromide anion	²Σ	C_∞v
706	NaBr⁺	sodium bromide cation	²Π	C_∞v
707	KBr	Potassium Bromide	¹Σ	C_∞v
708	LiF^-	lithium fluoride anion	²Σ	C_∞v
709	LiF⁺	lithium fluoride cation	²Π	C_∞v
710	BeF	Beryllium monofluoride	²Σ	C_∞v
711	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
712	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
713	BeCl	beryllium monochloride	²Σ	C_∞v
714	MgF	Magnesium monofluoride	²Σ	C_∞v
715	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
716	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
717	CaF	Calcium monofluoride	²Σ	C_∞v
718	MgCl	magnesium monochloride	²Σ	C_∞v
719	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
720	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
721	CaCl	calcium monochloride	²Σ	C_∞v
722	TiCl	Titanium Monochloride	⁴Σ	C_∞v
723	ZnF	Zinc monofluoride	²Σ	C_∞v
724	ZnCl	Zinc monochloride	²Σ	C_∞v
725	CaBr	Calcium monobromide
726	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
727	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
728	BF	Boron monofluoride	¹Σ	C_∞v
729	BF^-	Boron monofluoride anion	²Π	C_∞v
730	BF⁺	Boron monofluoride cation	²Σ	C_∞v
731	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
732	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
733	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
734	BCl	boron monochloride	¹Σ	C_∞v
735	BCl^-	boron monochloride anion	²Π	C_∞v
736	BCl⁺	boron monochloride cation	²Σ	C_∞v
737	AlCl	Aluminum monochloride	¹Σ	C_∞v
738	AlCl^-	aluminum monochloride anion	²Π	C_∞v
739	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
740	ScF	Scandium monofluoride	¹Σ	C_∞v
741	BBr	Boron monobromide	¹Σ	C_∞v
742	GaF	Gallium monofluoride	¹Σ	C_∞v
743	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
744	AlBr	Aluminum monobromide
745	GaCl	Gallium monochloride	¹Σ_G	C_∞v
746	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
747	GaBr	Gallium monobromide
748	CF	Fluoromethylidyne	²Π	C_∞v
749	CF^-	carbon monofluoride anion	³Σ	C_∞v
750	CF^-	carbon monofluoride anion	¹Σ	C_∞v
751	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
752	CCl	carbon monochloride	²Π	C_∞v
753	CCl^-	carbon monochloride anion	³Σ	C_∞v
754	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
755	SiF	silicon monofluoride	²Π	C_∞v
756	SiF^-	silicon monofluoride anion	³Σ	C_∞v
757	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
758	SiCl	Clorosilylidyne	²Π	C_∞v
759	SiCl^-	silicon monochloride anion	³Σ	C_∞v
760	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
761	CBr	Carbon monobromide	²Π	C_∞v
762	GeF	Germanium monofluoride	²Π	C_∞v
763	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
764	GeCl	Germanium monochloride	²Π	C_∞v
765	GeCl⁺	Germanium monochloride cation
766	SiBr	Silicon monobromide	²Π	C_∞v
767	SiBr⁺	Silicon monobromide cation
768	NF	nitrogen fluoride	³Σ	C_∞v
769	NF	nitrogen fluoride	¹Σ	C_∞v
770	NF^-	nitrogen monofluorine anion	²Π	C_∞v
771	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
772	NCl	nitrogen monochloride	³Σ	C_∞v
773	NCl	nitrogen monochloride	¹Σ	C_∞v
774	NCl^-	nitrogen monochloride anion	²Π	C_∞v
775	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
776	PF	phosphorus monofluoride	³Σ	C_∞v
777	PF	phosphorus monofluoride	¹Δ	C_∞v
778	PF^-	phosphorus monofluoride anion	²Π	C_∞v
779	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
780	PCl	phosphorus chloride	³Σ	C_∞v
781	PCl	phosphorus chloride	¹Σ	C_∞v
782	PCl^-	phosphorus monochloride anion	²Π	C_∞v
783	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
784	AsF	Arsenic monofluoride	³Σ	C_∞v
785	AsF	Arsenic monofluoride	¹Δ	C_∞v
786	NBr	nitrogen monobromide	³Σ^-	C_∞v
787	AsCl	Arsenic monochloride	³Σ	C_∞v
788	PBr	Phosphorus monobromide
789	FO	Oxygen monofluoride	²Π	C_∞v
790	FO^-	flourine oxide anion	¹Σ	C_∞v
791	FO⁺	fluorine monoxide cation	³Σ	C_∞v
792	ClO	Monochlorine monoxide	²Π	C_∞v
793	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
794	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
795	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
796	SF	Monosulfur monofluoride	²Π	C_∞v
797	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
798	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
799	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
800	SCl	sulfur monochloride	²Π	C_∞v
801	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
802	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
803	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
804	BrO	Bromine monoxide	²Π	C_∞v
805	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
806	BrO⁺	Bromine monoxide cation
807	SeF	Selenium monofluoride	²Π	C_∞v
808	SBr	Sulfur monobromide radical
809	SBr⁺	Sulfur monobromide cation
810	SeCl	Selenium monochloride	²Π	C_∞v
811	SeBr	Selenium monobromide
812	BrCl	Bromine monochloride	¹Σ	C_∞v
813	F₂	Fluorine diatomic	¹Σ_g	D_∞h
814	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
815	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
816	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
817	ClF^-	clorine monofluoride anion	²Σ	C_∞v
818	ClF⁺	clorine monofluoride cation	²Π	C_∞v
819	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
820	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
821	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
822	BrF	Bromine monofluoride	¹Σ	C_∞v
823	BrF^-	bromine fluoride anion	²Σ	C_∞v
824	BrF⁺	bromine fluoride cation	²Π	C_∞v
825	BrCl^-	bromine chloride anion	²Σ	C_∞v
826	BrCl⁺	bromine chloride cation	²Π	C_∞v
827	Br₂	Bromine diatomic	¹Σ_g	D_∞h
828	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
829	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
830	HCF	Fluoromethylene	¹A^'	C_s
831	HCF	Fluoromethylene	³A^"	C_s
832	HCCl	Chloromethylene	¹A^'	C_s
833	HCCl	Chloromethylene	³A^"	C_s
834	HSiF	fluorosilylene
835	HSiCl	Chlorosilylene
836	HSiBr	monobromosilylene
837	CHBr	bromomethylene	¹A^'	C_s
838	CHBr	bromomethylene	³A^"	C_s
839	HOF	Hypofluorous acid	¹A^'	C_s
840	DOCl	Hypochlorous acid-d	¹A^'	C_s
841	HOCl	hypochlorous acid	¹A^'	C_s
842	HOCl⁺	hypochlorous acid cation
843	HOBr	Hypobromous acid	¹A^'	C_s
844	HOBr⁺	Hypobromous acid cation	²A^"	C_s
845	F₂H⁺	Fluorine, protonated	¹A^'	C_s
846	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
847	ClFH⁺	Chlorine fluoride, F-protonated
848	FClH⁺	Chlorine fluoride, Cl-protonated
849	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
850	CH₂Br	bromomethyl radical	²A^'	C_s
851	CH₂Br	bromomethyl radical
852	CH₂F	fluoromethyl radical	²A	C_s
853	CH₂F⁺	fluoromethyl cation
854	CH₂Cl⁺	chloromethyl cation
855	CH₂Cl	chloromethyl radical	²A^'	C_s
856	CH₂Cl	chloromethyl radical	²B₁	C_2v
857	NH₂F	monofluoroamine	¹A^'	C_s
858	NH₂Cl	chloramine	¹A^'	C_s
859	CH₃F⁺	methyl fluoride cation
860	CD₃F	methylfluoride-d3	¹A₁	C_3v
861	CH₃F	Methyl fluoride	¹A₁	C_3v
862	CD₃Cl	methyl chloride d3	¹A₁	C_3v
863	CH₃Cl	Methyl chloride	¹A₁	C_3v
864	CH₃Cl⁺	Methyl chloride cation
865	SiH₃F	monofluorosilane	¹A₁	C_3v
866	SiH₃Cl	chlorosilane	¹A₁	C₁
867	CH₃Br	methyl bromide	¹A₁	C_3v
868	GeH₃F	monofluorogermane
869	GeH₃Cl	monochlorogermane
870	SiH₃Br	bromosilane	¹A₁	C_3v
871	NH₃Cl⁺	protonated monochloroammonia
872	CH₃ClH⁺	methyl chloride, protonated
873	NH₄Cl	Ammonium chloride
874	LiNe⁺	Lithium Neon cation
875	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
876	Ar₂	Argon diatomic	¹S_g	D_∞h
877	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
878	Li₃	Lithium trimer	²B₂	C_2v
879	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
880	C₃	carbon trimer	¹Σ_g	D_∞h
881	C₃	carbon trimer	¹A₁	C_2v
882	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
883	SiC₂	Silicon dicarbide
884	C₃H₃	cyclopropenyl radical	²A^'	C_s
885	C₃H₃	Propargyl radical	²B₁	C_s
886	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
887	C₃H₄	cyclopropene	¹A₁	C_2v
888	CH₂CCH₂	allene	¹A₁	D_2d
889	CH₃CCH	propyne	¹A^'	C_3v
890	C₃H₅	Allyl radical	²A₂	C_2v
891	C₃H₅⁺	Allyl cation	¹A₁	C_2v
892	CH₃CHCH	1-propenyl radical	²A^'	C_s
893	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
894	C₃H₆	Cyclopropane	¹A₁^'	D_3h
895	CH₂CHCH₃	Propene	¹A^'	C_s
896	C₃H₇	n-Propyl radical	²A^"	C₁
897	C₃H₇⁺	cyclopropane, protonated
898	CH₃CHCH₃	Isopropyl radical	²A	C₂
899	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
900	C₃H₈	Propane	¹A₁	C_2v
901	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
902	Si₃H₈	trisilane
903	LiCN	lithium cyanide	¹Σ	C*V LiCN
904	LiCN	lithium cyanide	¹A^'	C_s
905	LiCN	lithium cyanide	¹Σ	C*V LiNC
906	NaCN	Sodium Cyanide	¹Σ	C_∞v
907	NaCN	Sodium Cyanide	¹A	C_s
908	NaCN	Sodium Cyanide	¹Σ	C_∞v
909	KCN	Potassium cyanide	¹Σ	C_∞v
910	KCN	Potassium cyanide	¹Σ	C_∞v
911	KCN	Potassium cyanide	¹A^'	C_s
912	ZnCN	Zinc monocyanide	²Σ	C_∞v
913	ZnNC	Zinc isocyanide	²Σ	C_∞v
914	AlCN	Aluminum monocyanide
915	AlNC	Aluminum isocyanide
916	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
917	CNN	Diazocarbene
918	NCN	Cyanoimidogen	³Σ_g	D_∞h
919	NCN	Cyanoimidogen	¹Σ_g	D_∞h
920	N₃	azide radical	²Π_g	D_∞h
921	N₃⁺	azide cation	³Σ_g	D_∞h
922	N₃⁺	azide cation	³Σ	C_∞v
923	HCCN	cyanomethylene	³A^"	C_s
924	HCCN	cyanomethylene	³Σ	C_∞v
925	HCCN	cyanomethylene
926	HN₃	hydrogen azide	¹A^'	C_s
927	HN₃⁺	Hydrazoic acid cation
928	HNCNH	diiminomethane	¹A	C₂
929	CH₂N₂	diazirine	¹A₁	C_2v
930	CH₂NN	diazomethane	¹A₁	C_2v
931	NH₂CN	cyanamide	¹A^'	C_s
932	NH₂CN	cyanamide	¹A₁	C_2v
933	HNNNH⁺	1,2-Triazadienium
934	NH₂NN⁺	hydrazoic acid, protonated
935	CH₃CN	Acetonitrile	¹A₁	C_3v
936	CH₃CN^-	acetonitrile anion	²E	C_3v
937	CH₃CN^-	acetonitrile anion	²A^'	C_s
938	CH₃CN⁺	Acetonitrile cation	²E	C_3v
939	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
940	CH₃NC	methyl isocyanide	¹A₁	C_3v
941	CHNCH₂	2H-Azirine
942	CHNHCH	1H-Azirine
943	H₂CCNH	Ethenimine
944	H₂CNCH	methyleneaminomethylene
945	HCCNH₂	Ethynamine
946	HCNCH₂⁺	2H-Azirine cation
947	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
948	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
949	NH₂CNH⁺	cyanamide, cn protonated
950	NH₃CN⁺	cyanamide, amine protonated
951	CH₂CHNH	vinylazine	²A^"	CS cis
952	CH₂CHNH	vinylazine	²A^"	CS trans
953	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
954	NHCHNH₂	aminomethanimine	¹A	C₁
955	C₂H₅N	Aziridine	¹A^'	C₁
956	CH₂CHNH₂	aminoethene	¹A	C₁
957	CH₃CHNH	ethanimine	¹A^'	CS NH up
958	CH₃CHNH	ethanimine	¹A^'	CS NH down
959	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
960	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
961	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
962	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
963	CH₃CH₂NH₂	Ethylamine
964	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
965	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
966	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
967	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
968	Li₂O	dilithium oxide	¹Σ_g	D_∞h
969	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
970	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
971	Li₂S	dilithium sulfide	¹A₁	C_2v
972	Na₂O	disodium monoxide	¹Σ_g	Linear
973	Na₂O	disodium monoxide	¹A₁	C_2v
974	Na₂S	Sodium sulfide
975	Na₂S	Sodium sulfide
976	LiO₂	Lithium dioxide
977	NaO₂	Sodium superoxide
978	CCO	Dicarbon monoxide	³Σ	C_∞v
979	CCO	Dicarbon monoxide	¹Π	C_∞v
980	NCO	isocyanato radical	²Π	C_∞v
981	SCN	thiocyanato radical	²Π	C_∞v
982	BO₂	Boron dioxide	²A^'	D_∞h
983	N₂O	Nitrous oxide	¹Σ	C_∞v
984	N₂O^-	Nitrous oxide anion	²A^'	C_s
985	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
986	NNS	Nitrogen sulfide	¹Σ	C_∞v
987	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
988	CO₂	Carbon dioxide	¹Σ_g	D_∞h
989	CO₂^-	Carbon dioxide anion	²A₁	C_2v
990	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
991	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
992	OCS	Carbonyl sulfide	¹Σ	C_∞v
993	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
994	SiO₂	silicon dioxide	¹Σ_g	D_∞h
995	CS₂	Carbon disulfide	¹Σ_g	D_∞h
996	CS₂^-	Carbon disulfide anion	²A₁	C_2v
997	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
998	TiO₂	Titanium dioxide	¹A₁	C_2v
999	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1000	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1001	OCSe	Carbonyl selenide	¹Σ	C_∞v
1002	SCSe	Carbon sulfide selenide
1003	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1004	CSe₂	Carbon diselenide	¹A₁	D_∞h
1005	NO₂	Nitrogen dioxide	²A₁	C_2v
1006	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1007	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1008	NSO	sulfinyl amidogen
1009	PO₂	Phosphorus dioxide	²A₁	C_2v
1010	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1011	SNO	Nitrogen oxide sulfide
1012	AsO₂	Aresenic dioxide	²A₁	C_2v
1013	O₃	Ozone	¹A₁	C_s
1014	O₃^-	Ozone anion	²B₁	C_2v
1015	O₃⁺	Ozone cation	²A₁	C_2v
1016	SO₂	Sulfur dioxide	¹A₁	C_2v
1017	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1018	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1019	SSO	Disulfur monoxide	¹A^'	C_s
1020	S₃	Sulfur trimer	¹A₁	C_2v
1021	S₃	Sulfur trimer
1022	S₃^-	Sulfur trimer anion	²B₁	C_2v
1023	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1024	SeO₂	Selenium dioxide	¹A₁	C_2v
1025	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1026	HCCO	ketenyl radical	²Π	C_∞v
1027	HCCO	ketenyl radical	²A^"	C_s
1028	HCNO	fulminic acid	¹Σ	C_∞v
1029	HCNO	fulminic acid	¹A^'	C_s
1030	HNCO	Isocyanic acid	¹A^'	C_s
1031	HOCN	cyanic acid	¹A^'	C_s
1032	HNCS	Isothiocyanic acid
1033	HNCS	Isothiocyanic acid
1034	HSCN	thiocyanic acid	¹A^'	C_s
1035	HCO₂^-	formate anion	¹A₁	C_2v
1036	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1037	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1038	HCOO	formate neutral radical	²A^'	C_s
1039	HOCO	Hydrocarboxyl radical	¹A^'	cis
1040	HOCO	Hydrocarboxyl radical	¹A^'	trans
1041	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1042	HNO₂	Nitrous acid	¹A^'	C_s
1043	HNO₂⁺	nitrous acid cation	²A^'	C_s
1044	O₃H⁺	protonated ozone	¹A^'	C_s
1045	O₃H⁺	protonated ozone
1046	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1047	C₂H₂O	Oxirene	¹A₁	C_2v
1048	CH₂CO	Ketene	¹A₁	C_2v
1049	CH₂CO⁺	Ketene cation	²B₁	C_2v
1050	HCCOH	ethynol	¹A^'	C_s
1051	CH₂CS	Thioketene
1052	Be(OH)₂	Beryllium hydroxide
1053	Be(OH)₂	Beryllium hydroxide
1054	Be(OH)₂	Beryllium hydroxide
1055	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1056	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1057	NH₂NO	Nitrosamide	¹A	C₁
1058	CH₂O₂	Dioxirane	¹A₁	C_2v
1059	H₂COO	Dioxymethyl radical	²A^'	C_s
1060	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1061	HCOOH	Formic acid	¹A^'	C_s
1062	HCOOH	Formic acid
1063	H₂O₃	Hydrogen trioxide	¹A	C₂
1064	HSSSH	trisulfane	¹A	C₂
1065	HSSSH	trisulfane	¹A^'	C_s
1066	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1067	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1068	BH₃CO	Borane carbonyl	¹A₁	C_3v
1069	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1070	CH₂COH⁺	ketene, protonated
1071	CH₃CO	Acetyl radical	²A^'	C_s
1072	CH₃CO^-	Acetyl anion	¹A^'	C_s
1073	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1074	CH₂NOH	formaldoxime	¹A^'	C_s
1075	CH₃NO	nitrosomethane	¹A^'	C_s
1076	CHONH₂	formamide	¹A^'	Planar
1077	CHONH₂	formamide	¹A	Non-Planar
1078	CNOH₃	1,2-oxaziridine	¹A	C₁
1079	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1080	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1081	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1082	CHSNH₂	thioformamide
1083	NHCHSH	Methanimidothioic acid
1084	CH₃OO	methylperoxy radical	²A^"	C_s
1085	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1086	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1087	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1088	C₂H₄O⁺	ethylene oxide cation
1089	CH₂CHOH	ethenol	¹A^'	C_s
1090	CH₃CHO	Acetaldehyde	¹A^'	C_s
1091	CH₃CHO⁺	acetaldehyde cation
1092	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1093	C₂H₄S	Thiirane	¹A₁	C_2v
1094	CH₂CHSH	Ethenethiol
1095	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1096	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1097	NH₂CHOH⁺	Formamide, O-protonated
1098	CH₂(OH)₂	methanediol	¹A	C₂
1099	CH₃OOH	Methyl peroxide	¹A	C₁
1100	CH₃SSH	Hydrogen methyl disulfide
1101	HSCH₂SH	Methanedithiol
1102	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1103	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1104	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1105	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1106	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1107	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1108	CH₃OCH₂	methoxymethyl radical	²A	C₁
1109	NH₂CH₂OH	aminomethanol
1110	CH₃CH₂OH	Ethanol	¹A^'	C_s
1111	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1112	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1113	CH₃CH₂SH	ethanethiol	¹A	C₁
1114	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1115	CH₃SCH₃⁺	dimethyl sulfide cation
1116	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1117	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1118	H₂OCH₃OH	water methanol dimer	¹A	C₁
1119	CuF₂	Copper difluoride	²Π_g	D_∞h
1120	CuF₂	Copper difluoride
1121	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1122	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1123	FCN	Cyanogen fluoride	¹Σ	C_∞v
1124	ClCN	chlorocyanogen	¹Σ	C_∞v
1125	BrCN	Cyanogen bromide	¹Σ	C_∞v
1126	FBO	Boron monofluoride monoxide
1127	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1128	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1129	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1130	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1131	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1132	BeBr₂	Beryllium bromide
1133	CaBr₂	Calcium dibromide
1134	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1135	FCO	Carbonyl fluoride	²A^'	C_s
1136	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1137	ClCO	carbonyl monochloride	²A^'	C_s
1138	BF₂	Boron difluoride radical	²A₁	C_2v
1139	FNO	Nitrosyl fluoride	¹A^'	C_s
1140	ClNO	Nitrosyl chloride	¹A^'	C_s
1141	FNS	Thionitrosyl fluoride	¹A^'	C_s
1142	FSN	Thiazyl fluoride	¹A^'	C_s
1143	OPCl	Phosphorus oxychloride
1144	CF₂	Difluoromethylene	¹A₁	D_∞h
1145	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1146	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1147	CFCl	chlorofluoromethylene	¹A^'	C_s
1148	SiF₂	Silicon difluoride	¹A₁	C_2v
1149	SiF₂	Silicon difluoride	³B₁	C_2v
1150	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1151	CCl₂	dichloromethylene	¹A₁	C_2v
1152	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1153	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1154	GeF₂	Germanium difluoride	¹A₁	C_2v
1155	GeCl₂	Germanium dichloride	¹A₁	C_2v
1156	CBr₂	dibromomethylene	¹A₁	C_2v
1157	CBr₂	dibromomethylene	³B₁	C_2v
1158	FOO	Dioxygen monofluoride radical	²A^"	C_s
1159	FOO⁺	Fluorine dioxide cation
1160	ClOO	chloroperoxy radical	²A^"	C_s
1161	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1162	OClO	Chlorine dioxide	²B₁	D_∞h
1163	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1164	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1165	ClSO	Sulfur chloride oxide	²A^"	C_s
1166	ClS₂	Sulfur chloride	²A^"	C_s
1167	BrOO	Bromine dioxide
1168	OBrO	Bromine dioxide radical	²B₁	C_2v
1169	NF₂	Difluoroamino radical	²B₁	C_2v
1170	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1171	PF₂	Phosphorus difluoride
1172	PF₂⁺	Phosphorus difluoride cation
1173	FClO	chlorosyl fluoride	¹A^'	C_s
1174	F₂O	Difluorine monoxide	¹A₁	C_2v
1175	ClOF	Chlorine hypofluorite	¹A^'	C_s
1176	SF₂	sulfur difluoride	¹A₁	C_2v
1177	SF₂^-	sulfur difluoride anion	²A^'	C_s
1178	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1179	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1180	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1181	SCl₂	Sulfur dichloride	¹A₁	C_2v
1182	SeF₂	Selenium difluoride
1183	SeCl₂	Selenium Dichloride
1184	SBr₂	Sulfur dibromide
1185	SeBr₂	Selenium dibromide
1186	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1187	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1188	Br₃^-	tribromide anion
1189	SFCl	Sulfur chloride fluoride
1190	HCCF	Fluoroacetylene	¹Σ	C_∞v
1191	HCCCl	Chloroacetylene	¹Σ	C_∞v
1192	HCCBr	bromoacetylene	¹Σ	C_∞v
1193	HFCO	formyl fluoride	¹A^'	C_s
1194	HFCO⁺	formyl fluoride cation	²A^'	C_s
1195	BHF₂	Difluoroborane	¹A₁	C_2v
1196	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1197	CHCl₂	dichloromethyl radical	²B₁	C_2v
1198	CHCl₂	dichloromethyl radical	²A^'	C_s
1199	CHF₂	difluoromethyl radical	²A	C_s
1200	CHF₂⁺	difluoromethyl cation
1201	CHFCl	Chlorofluoromethyl radical
1202	CHFCl⁺	Chlorofluoromethyl cation
1203	CHCl₂⁺	dichloromethyl cation
1204	CHBr₂	dibromomethyl radical
1205	NHF₂	difluoramine
1206	NHCl₂	dichloroamine
1207	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1208	CH₂FCl	fluorochloromethane	¹A^'	C_s
1209	SiH₂F₂	difluorosilane
1210	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1211	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1212	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1213	CH₂Br₂	dibromomethane	¹A₁	C_2v
1214	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1215	CH₃MgBr	Methyl Magnesium Bromide
1216	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1217	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1218	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1219	C₂H₃Br	vinyl bromide	¹A^'	C_s
1220	CH₂FOH	fluoromethanol
1221	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1222	CHClCH₃	1-chloroethyl radical	²A	C₁
1223	C₂H₅F	fluoroethane	¹A^'	C_s
1224	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1225	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1226	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1227	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1228	C₄	Carbon tetramer	³Σ_g	D_∞h
1229	C₄	Carbon tetramer
1230	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1231	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1232	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1233	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1234	C₄H₄	cyclobutadiene	¹A_g	D_2h
1235	C₄H₄	Tetrahedrane
1236	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1237	C₄H₆	1-Methylcyclopropene	¹A	C₁
1238	C₄H₆	Cyclobutene	¹A₁	C_2v
1239	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1240	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1241	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1242	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1243	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1244	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1245	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1246	C₄H₈	methylcyclopropane	¹A^'	C_s
1247	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1248	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1249	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1250	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1251	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1252	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1253	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1254	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1255	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1256	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1257	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1258	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1259	Li₃N	trilithium nitride	¹A^'	D_3h
1260	Li₃N	trilithium nitride	¹A₁	C_3v
1261	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1262	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1263	P₄	Phosphorus tetramer	¹A₁	T_d
1264	As₄	Arsenic tetramer	¹A₁	T_d
1265	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1266	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1267	H₂CNCN	cyanamide, methylene
1268	HNCCNH	Ethenediimine
1269	C₃H₃N	acrylonitrile	¹A^'	C_s
1270	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1271	CH₃N₃	methyl azide	¹A^'	C_s
1272	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1273	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1274	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1275	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1276	CH₅N₃	Guanidine	¹A	C₁
1277	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1278	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1279	H₂NCHCHNH₂	diaminoethylene
1280	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1281	CH₆N₃⁺	guanidinium	¹A₁	D₃
1282	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1283	CH₇N₃	triaminomethane
1284	C₄H₈	cyclobutane	¹A₁	D_2d
1285	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1286	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1287	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1288	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1289	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1290	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1291	N(SiH₃)₃	trisilylamine
1292	(CH₃)₃NH⁺	protonated trimethyl amine
1293	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1294	Na₂O₂	disodium dioxide
1295	K₂O₂	dipotassium dioxide
1296	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1297	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1298	ONNO	NO dimer	¹A_g	trans C2H
1299	ONNO	NO dimer	¹A₁	cis C2V
1300	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1301	CO₃^--	carbonate	¹A₁^'	D_3h
1302	CS₃^--	Carbonotrithioate
1303	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1304	NO₃^-	nitrate anion	¹A₁^'	D_3h
1305	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1306	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1307	SO₃^--	Sulfate dianion
1308	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1309	SeO₃	selenium trioxide	¹A₁^'	D_3h
1310	S₄	Sulfur tetramer
1311	S₄	Sulfur tetramer
1312	S₄	Sulfur tetramer
1313	HCO₃^-	bicarbonate anion	¹A^'	C_s
1314	HCO₃^-	bicarbonate anion
1315	HNO₃	Nitric acid	¹A^'	C_s
1316	HSO₃	Hydroxysulfonyl radical	²A	C₁
1317	NH₂NO₂	nitramide	¹A^'	C_s
1318	C₃H₂O	Propadienal
1319	C₃H₂O	Propadienal
1320	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1321	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1322	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1323	H₂SO₃	Sulfurous acid	¹A^'	C_s
1324	C₂H₃NO	Nitrosoethylene
1325	CH₃NCO	methylisocyante
1326	HOCH₂CN	cyanomethanol
1327	CH₃COO^-	acetate anion	¹A^'	eclipsed
1328	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1329	CH₃ONO	Methyl nitrite	¹A^'	C₁
1330	NH₂COOH	Carbamic acid	¹A^'	C_s
1331	NH₂COOH	Carbamic acid	¹A	C₁
1332	H₃BO₃	Boric acid	¹A^'	C_3h
1333	H₃AlO₃	Aluminum hydroxide
1334	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1335	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1336	C₃H₄O	allenol	¹A^'	C_s
1337	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1338	C₃H₄O	Methylketene	¹A^'	C_s
1339	CH₂CHCHO	Acrolein	¹A^'	C_s
1340	CH₂CHCHO	Acrolein
1341	NH₂CONH₂	Urea	¹A	C₂
1342	NH₂CONH₂	Urea	¹A^'	C_s
1343	NH₂CONH₂	Urea	¹A₁	C_2v
1344	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1345	NH₂CSNH₂	Thiourea	¹A	C₂
1346	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1347	CH₃COOH	Acetic acid	¹A^'	C_s
1348	CH₃OCHO	methyl formate	¹A^'	C_s
1349	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1350	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1351	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1352	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1353	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1354	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1355	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1356	CH₂C(OH)NH₂	1-amino vinyl alchohol
1357	CH₃C(OH)=NH	Ethaninidic acid
1358	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1359	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1360	CH₃CONH₂	Acetamide	¹A^'	C₁
1361	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1362	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1363	CH₃CSNH₂	Ethanethioamide
1364	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1365	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1366	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1367	C₃H₅OH	Cyclopropanol	¹A	C₁
1368	C₃H₆O	2-Propen-1-ol	¹A	C₁
1369	C₃H₆O	Acetone enol	¹A^'	C_s
1370	C₃H₆O	Oxetane	¹A₁	C_2v
1371	C₃H₆O	Oxetane	¹A^'	C_s
1372	C₃H₆O	Propylene oxide	¹A	C₁
1373	CH₃CH₂CHO	Propanal	¹A^'	C_s
1374	CH₃COCH₃	Acetone	¹A₁	C_2v
1375	CH₃COCH₃	Acetone	³A^"	C_s
1376	CH₃COCH₃^-	acetone anion	²A^'	C_s
1377	C₃H₆S	Thietane	¹A^'	C_s
1378	C₃H₆S	Thiirane, methyl-	¹A	C₁
1379	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1380	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1381	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1382	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1383	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1384	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1385	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1386	C₃H₇OH	1-Propanol	¹A^'	C_s
1387	C₃H₇OH	1-Propanol
1388	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1389	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1390	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1391	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1392	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1393	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1394	Li₂F₂	Lithium fluoride dimer
1395	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1396	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1397	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1398	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1399	FNO₂	Nitryl fluoride	¹A₁	C_2v
1400	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1401	ClNO₂	Nitryl chloride	¹A₁	C_2v
1402	ClONO	chlorine nitrite	¹A^'	CS cis
1403	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1404	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1405	CF₂O	Carbonic difluoride	¹A₁	C_2v
1406	CF₂O⁺	Carbonic difluoride cation
1407	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1408	CCl₂O	Phosgene	¹A₁	C_2v
1409	Cl₂CS	Thiophosgene	¹A₁	C_2v
1410	BF₃	Borane, trifluoro-	¹A^'	D_3h
1411	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1412	BF₃⁺	boron trifluoride cation
1413	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1414	BClF₂	Chlorodifluoroborane
1415	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1416	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1417	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1418	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1419	BCl₃⁺	Boron Trichloride cation
1420	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1421	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1422	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1423	BBr₃	Boron tribromide	¹A₁^'	D_3h
1424	ClO₃^-	chlorate anion	¹A₁	C_3v
1425	CF₃	Trifluoromethyl radical	²A₁	C_3v
1426	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1427	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1428	CF₂Cl	difluorochloromethyl radical
1429	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1430	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1431	CFCl₂	dichlorofluoromethyl radical
1432	CCl₃	Trichloromethyl radical	²A₁	C₃
1433	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1434	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1435	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1436	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1437	CBr₃	tribromomethyl radical
1438	FOOF	Perfluoroperoxide	¹A	C₂
1439	ClO₂F	Chloryl fluoride	¹A^'	C_s
1440	F₂SO	Thionyl Fluoride	¹A^'	C_s
1441	ClOOCl	Dichlorine dioxide	¹A	C₂
1442	FSSF	Difluorodisulfane	¹A	C₂
1443	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1444	SOCl₂	thionyl chloride	¹A^'	C_s
1445	SSCl₂	Thiothionyl chloride
1446	SeOCl₂	selenium oxychloride	¹A^'	C_s
1447	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1448	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1449	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1450	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1451	NCl₃	nitrogen trichloride	¹A₁	C_3v
1452	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1453	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1454	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1455	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1456	ClSSCl	Disulfur dichloride	¹A	C₂
1457	SF₃	Sulfur trifluoride	²A^'	C_s
1458	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1459	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1460	BrF₃	Bromine trifluoride	¹A₁	C_2v
1461	HClO₃	Chloric Acid	¹A^'	C_s
1462	HClO₃	Chloric Acid	¹A	C₁
1463	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1464	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1465	SiHF₃	trifluorosilane
1466	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1467	CDCl₃	trichloromethane-d	¹A₁	C_3v
1468	CHCl₃	Chloroform	¹A₁	C_3v
1469	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1470	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1471	CHFClBr	fluorochlorobromomethane	¹A	C₁
1472	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1473	CHBr₂F	dibromofluoromethane
1474	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1475	CHBr₃	bromoform	¹A₁	C_3v
1476	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1477	AsF₃H⁺	Arsenic trifluoride, protonated
1478	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1479	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1480	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1481	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1482	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1483	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1484	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1485	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1486	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1487	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1488	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1489	CH₃COF	Acetyl fluoride	¹A^'	NULL
1490	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1491	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1492	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1493	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1494	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1495	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1496	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1497	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1498	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1499	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1500	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1501	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1502	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1503	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1504	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1505	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1506	CH₂CHCH₂F	Allyl Fluoride
1507	CH₂CHCH₂F	Allyl Fluoride
1508	CH₃CHCHF	trans-1-Fluoro-1-propene
1509	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1510	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1511	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1512	CH₂FCH₂OH	2-fluoroethanol
1513	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1514	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1515	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1516	CH₂FCH₂CH₃	1-Fluoropropane
1517	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1518	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1519	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1520	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1521	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1522	B₅H₉	pentaborane9
1523	C₅H₄	pentatetraene
1524	C₅H₅	cyclopentadienyl radical	²E₁^"	D_5h
1525	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1526	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1527	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1528	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1529	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1530	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1531	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1532	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1533	C₅H₆	Propellane	¹A₁	D_3h
1534	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1535	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1536	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1537	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1538	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1539	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1540	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1541	C₅H₈	1,4-Pentadiene	¹A	C₂
1542	C₅H₈	1-pentyne	¹A^'	C_s
1543	C₅H₈	2,3-Pentadiene	¹A	C₁
1544	C₅H₈	Bicyclo[1.1.1]pentane
1545	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1546	C₅H₈	Cyclopentene	¹A^'	C_s
1547	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1548	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1549	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1550	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1551	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1552	C₅H₁₀	Cyclopentane	¹A	C₁
1553	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1554	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1555	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1556	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1557	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1558	C₅H₁₂	Pentane	¹A₁	C_2v
1559	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1560	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1561	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1562	C₃H₂N₂	Malononitrile	¹A₁	C_s
1563	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1564	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1565	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1566	C₄H₄N	pyrrolide radical	²A₂	C_2v
1567	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1568	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1569	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1570	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1571	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1572	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1573	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1574	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1575	C₄H₅N	Pyrrole	¹A₁	C_2v
1576	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1577	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1578	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1579	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1580	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1581	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1582	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1583	C₅H₈	Spiropentane	¹A₁	D_2d
1584	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1585	C₄H₉N	Pyrrolidine	¹A^'	C_s
1586	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1587	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1588	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1589	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1590	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1591	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1592	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1593	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1594	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1595	B₂O₃	diboron trioxide
1596	B₂O₃	diboron trioxide
1597	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1598	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1599	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1600	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1601	PO₄^---	phosphate	¹A₁	T_d
1602	SO₄^--	sulfate	¹A₁	T_d
1603	HOONO₂	peroxy nitric acid	¹A	C₁
1604	HSO₄^-	bisulfate anion	¹A^'	C_s
1605	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1606	CHOCOOH	oxo acetic acid	¹A^'	C_s
1607	CHOOCHO	diformyl ether
1608	H₂SO₄	Sulfuric acid	¹A	C₁
1609	H₂SeO₄	Selenic acid	¹A	C₂
1610	C₃H₃NO	Isoxazole	¹A^'	C_s
1611	C₃H₃NO	Oxazole	¹A^'	C_s
1612	C₃H₃NS	Thiazole
1613	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1614	H₃PO₄	Phosphoric Acid	¹A	C₃
1615	C₄H₄O	Furan	¹A₁	C₂
1616	C₄H₄O⁺	Furan cation	¹A₁	C₂
1617	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1618	C₄H₄S	Thiophene	¹A₁	C_2v
1619	C₄H₄Se	selenophene
1620	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1621	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1622	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1623	C₃H₄O₂	propanedial	¹A	C₁
1624	C₃H₄O₂	propenalol	¹A^'	C_s
1625	HOCHCCHOH	allenediol	¹A	C₂
1626	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1627	C₂H₄O₃	trioxolane124	¹A	C₂
1628	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1629	CH₂CHCONH₂	Acrylamide	¹A	C_s
1630	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1631	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1632	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1633	H₂NCH₂COOH	Glycine	¹A^'	C_s
1634	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1635	C₄H₆O	cis-2-butenal	¹A	C_s
1636	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1637	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1638	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1639	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1640	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1641	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1642	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1643	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1644	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1645	CH₂CHSCHCH₂	Divinyl sulfide
1646	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1647	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1648	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1649	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1650	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1651	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1652	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1653	C₃H₇NO	dimethylformamide	¹A^'	C_s
1654	C₃H₇NO	Propanamide	¹A^'	C₁
1655	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1656	C₄H₈O	Cyclobutanol	¹A^'	C₁
1657	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1658	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1659	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1660	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1661	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1662	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1663	C₃H₈O₂	1,3-Propanediol	¹A	C₁
1664	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1665	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1666	C₃H₈O₂	Propylene glycol	¹A	C₁
1667	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1668	C₄H₁₀O	1-Butanol	¹A^'	C_s
1669	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1670	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1671	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1672	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1673	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1674	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1675	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1676	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1677	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1678	C₄H₉SH	1-Butanethiol
1679	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1680	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-
1681	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1682	FNO₃	Fluorine nitrate	¹A^'	C_s
1683	ClONO₂	Chlorine nitrate	¹A^'	C_s
1684	BrONO₂	Bromine nitrate	¹A^'	C_s
1685	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1686	ClO₄^-	perchlorate anion	¹A₁	T_d
1687	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1688	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1689	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1690	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1691	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1692	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1693	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1694	CF₄	Carbon tetrafluoride	¹A₁	T_d
1695	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1696	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1697	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1698	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1699	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1700	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1701	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1702	CCl₄	Carbon tetrachloride	¹A₁	T_d
1703	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1704	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1705	CBrCl₂F	bromodichlorofluoromethane
1706	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1707	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1708	CBr₂ClF	dibromochlorofluoromethane
1709	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1710	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1711	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1712	CBr₄	Carbon tetrabromide	¹A₁	T_d
1713	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1714	GeBr₄	Germanium tetrabromide
1715	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1716	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1717	SeF₄	Selenium tetrafluoride
1718	SCl₄	Sulfur tetrachloride
1719	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1720	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1721	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1722	HClO₄	perchloric acid	¹A	C_s
1723	HSO₃F	Fluorosulfonic acid	¹A	C₁
1724	CF₃OH	trifluoromethanol	¹A^'	C_s
1725	CH₂ClCCCl	1,3-dichloropropyne
1726	CHCl₂CCH	3,3-dichloropropyne
1727	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1728	CHCl₂CHO	dichloroacetaldehyde
1729	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1730	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1731	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1732	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1733	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1734	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1735	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1736	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1737	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1738	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1739	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1740	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1741	CH₂FCH₂CH₂F	1,3-difluoropropane
1742	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1743	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1744	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1745	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1746	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1747	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1748	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1749	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1750	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1751	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1752	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1753	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1754	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1755	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1756	C₂H₂N₂O	Furazan
1757	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1758	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1759	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1760	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1761	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1762	C₆H₄	Benzyne	¹A₁	C_2v
1763	C₆H₅^-	phenyl anion	¹A₁	C_2v
1764	C₆H₆	Prismane
1765	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1766	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1767	C₆H₆	Benzene	¹A_1g	D_6h
1768	C₆H₆	Benzvalene	¹A₁	C_2v
1769	C₆H₆	Dewar Benzene
1770	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1771	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1772	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1773	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1774	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1775	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1776	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1777	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1778	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1779	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1780	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1781	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1782	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1783	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1784	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1785	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1786	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1787	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1788	C₆H₁₀	1-Hexyne	¹A^'	C_s
1789	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1790	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1791	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1792	C₆H₁₀	2-Hexyne	¹A^'	C₁
1793	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1794	C₆H₁₀	cyclohexene	¹A	C₂
1795	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1796	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1797	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1798	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1799	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1800	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1801	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1802	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1803	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1804	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1805	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1806	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1807	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1808	C₆H₁₂	3-methylenepentane	¹A	C₁
1809	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1810	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1811	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1812	C₆H₁₂	Cyclohexane	¹A	twist boat
1813	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1814	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1815	C₆H₁₂	hex-1-ene	¹A^'	C_s
1816	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1817	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1818	C₆H₁₄	Hexane	¹A_g	C_2h
1819	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1820	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1821	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1822	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1823	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1824	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1825	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1826	CH₃N₅	5-Aminotetrazole	¹A	C₁
1827	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1828	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1829	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1830	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1831	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1832	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1833	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1834	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1835	C₅H₅N	Pyridine	¹A₁	C_2v
1836	B₃N₃H₆	borazine	¹A₁^'	D_3h
1837	C₆H₆	Fulvene	¹A₁	C_2v
1838	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1839	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1840	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1841	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1842	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1843	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1844	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1845	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1846	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1847	C₅H₉N	Pentanenitrile	¹A^'	C_s
1848	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1849	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1850	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1851	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1852	C₅H₁₁N	Piperidine	¹A^'	NH axial
1853	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1854	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1855	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1856	C₂O₄^--	oxalate anion	¹A_g	D_2h
1857	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1858	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1859	C₃H₂O₃	vinylene carbonate
1860	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1861	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1862	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1863	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1864	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1865	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1866	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1867	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1868	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1869	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1870	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1871	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1872	C₄H₅NS	4-Methylthiazole	¹A	C₁
1873	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1874	C₅H₆O	2H-Pyran
1875	C₅H₆O	2-methylfuran	¹A^'	C_s
1876	C₅H₆O	3-Methylfuran	¹A^'	C_s
1877	C₅H₆O	Pentadienal
1878	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1879	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1880	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1881	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1882	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1883	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1884	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1885	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1886	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1887	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1888	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1889	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1890	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1891	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1892	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1893	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1894	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1895	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1896	C₄H₇NO	Methacrylamide	¹A	C₁
1897	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1898	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1899	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1900	C₃H₇ONO	Propyl nitrite	¹A	C₁
1901	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1902	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1903	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1904	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1905	NH₂COOC₂H₅	Urethane	¹A	C₁
1906	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1907	C₅H₈O	Cyclopentanone	¹A	C₂
1908	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1909	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1910	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1911	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1912	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1913	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1914	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1915	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1916	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1917	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1918	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1919	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1920	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1921	C₄H₉NO	Butanamide	¹A	C₁
1922	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1923	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1924	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1925	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1926	C₅H₁₀O	2-Pentanone	¹A^'	C_s
1927	C₅H₁₀O	2-Pentanone	¹A	C₁
1928	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1929	C₅H₁₀O	Cyclopentanol	¹A	C₁
1930	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1931	C₅H₁₀O	Pentanal	¹A^'	C₁
1932	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1933	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1934	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1935	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1936	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1937	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1938	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1939	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1940	C₄H₁₀O₂	1,4-Butanediol
1941	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1942	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1943	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1944	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1945	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1946	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1947	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1948	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1949	C₅H₁₂O	2-Pentanol	¹A	C₁
1950	C₅H₁₂O	3-Pentanol	¹A	C₁
1951	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1952	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1953	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1954	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1955	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1956	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1957	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
1958	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1959	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1960	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1961	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1962	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1963	C₄F₂	difluorobutadiyne
1964	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1965	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1966	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
1967	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
1968	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1969	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1970	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
1971	C₂ClF₃	Ethene, chlorotrifluoro-
1972	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1973	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1974	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1975	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1976	C₂Br₄	tetrabromoethene
1977	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1978	SiF₅^-	silicon pentafluoride anion
1979	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1980	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1981	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1982	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1983	SF₅	Sulfur pentafluoride	²A₁	C_4v
1984	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1985	BrF₅	bromine pentafluoride	¹A₁	C_4v
1986	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1987	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1988	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1989	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1990	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1991	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1992	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1993	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1994	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1995	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1996	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1997	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1998	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1999	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2000	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2001	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2002	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2003	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2004	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2005	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2006	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2007	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2008	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2009	C₄H₈O₂	Butanoic acid	¹A	C₁
2010	C₆H₅CH₂	benzyl radical	²B₁	C_s
2011	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2012	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2013	C₆H₅CH₃	toluene	¹A^'	C_s
2014	C₇H₈	Norbornadiene	¹A₁	C_2v
2015	C₇H₁₂	Norbornane	¹A₁	C_2v
2016	C₇H₁₄	cycloheptane	¹A	C₂
2017	C₇H₁₆	3-methylhexane	¹A	C₁
2018	C₇H₁₆	heptane	¹A₁	C_2v
2019	CH(CN)₃	tricyanomethane
2020	HN=C=C(CN)₂	Dicyanoketenimine
2021	C₆H₇N	2-Methylpyridine	¹A^'	C_s
2022	C₆H₅NH₂	aniline	¹A^'	C_s
2023	C₆H₁₃N	cyclohexanamine	¹A	C₁
2024	C₆H₁₅N	triethylamine	¹A	C₃
2025	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
2026	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2027	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2028	C₅H₄O₂	furfural	¹A^'	OCCO cis
2029	C₅H₄O₂	furfural	¹A^'	OCCO trans
2030	C₆H₅O	phenoxy radical	²B₁	C_2v
2031	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
2032	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
2033	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
2034	C₅H₅NO	2-Pyridinol	¹A^'	C_s
2035	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
2036	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
2037	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
2038	C₅H₅NO	3-Pyridinol	¹A^'	C_s
2039	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
2040	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
2041	C₅H₅NO	4-Pyridinol	¹A^'	C_s
2042	C₆H₅OH	phenol	¹A^'	C_s
2043	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2044	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2045	C₅H₈O₂	Acetylacetone	¹A	C₂
2046	C₅H₈O₂	Acetylacetone
2047	C₇H₁₀	Norbornene
2048	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2049	C₆H₁₂O	Oxepane
2050	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2051	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2052	F₂CCCF₂	tetrafluoroallene
2053	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2054	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2055	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2056	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2057	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2058	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2059	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2060	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2061	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2062	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2063	C₆H₅Br	bromobenzene	¹A₁	C_2v
2064	C₈H₆	Calicene	¹A₁	C_2v
2065	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2066	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2067	C₈H₆	Pentalene	¹A_g	C_2h
2068	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2069	C₈H₈	cubane	¹A_1G	O_h
2070	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2071	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2072	CH₃C₆H₄CH₃	meta-xylene	¹A^'	C_s
2073	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2074	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2075	C₈H₁₆	cyclooctane	¹A₁	D_4d
2076	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2077	C₈H₁₈	Octane	¹A_G	C_2h
2078	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2079	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2080	S₄N₄	Tetrasulfur tetranitride
2081	S₈	Octasulfur	¹A₁	D_4d
2082	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2083	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2084	C₆H₅OCH₃	Anisole	¹A^'	C_s
2085	C₅H₉NO₂	Proline	¹A	C₁
2086	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2087	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2088	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2089	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2090	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2091	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2092	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2093	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2094	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2095	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2096	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2097	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2098	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2099	C₆H₄Cl₂	1,4-dichlorobenzene
2100	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2101	C₉H₈	Indene	¹A^'	C_s
2102	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2103	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2104	C₉H₂₀	Nonane	¹A₁	C_2v
2105	C(CN)₄	tetracyanomethane	¹A₁	T_d
2106	C₅H₄N₄	purine	¹A	C_s
2107	C₈H₇N	Indole	¹A^'	C_s
2108	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2109	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2110	C₆H₅COOH	benzoic acid	¹A^'	C_s
2111	CH₃COC₆H₅	acetophenone	¹A	C₁
2112	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2113	C₃F₆	hexafluoropropene
2114	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2115	C₈H₁₈O	1-Octanol
2116	C₁₀H₈	Azulene	¹A₁	C_2v
2117	C₁₀H₈	naphthalene	¹A_g	D_2h
2118	C₁₀H₁₀	bullvalene
2119	C₁₀H₁₆	adamantane	¹A₁	T_d
2120	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2121	C₁₀H₂₂	Decane	¹A_G	C_2h
2122	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2123	C₄F₆	perfluorobutadiene	¹A	C₂
2124	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2125	C₃F₈	perfluoropropane	¹A₁	C_2v
2126	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2127	C₁₂H₈	biphenylene	¹A_g	D_2h
2128	C₁₂H₁₀	biphenyl	¹A	D₂
2129	C₁₂H₁₀	Heptalene	¹A	C₂
2130	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2131	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2132	S₂F₁₀	disulphur decafluoride
2133	C₁₃H₁₀	Fluorene
2134	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2135	C₁₄H₁₄	Bibenzyl	¹A	C₂
2136	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2137	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2138	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2139	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2140	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2141	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	He^-	Helium atom anion	he-
6	HeH⁺	Helium hydride cation	heh+
7	Na^-	Sodium atom anion	na-
8	K^-	Potassium atom anion	k-
9	K⁺	Potassium atom cation	k+
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	Be^-	Beryllium atom anion	be-
13	Mg^-	Magnesium atom anion	mg-
14	Ca^-	Calcium atom anion	ca-
15	Ca⁺	Calcium atom cation	ca+
16	Zn^-	Zinc atom anion	zn-
17	Zn⁺	Zinc atom cation	zn+
18	CaH₂	Calcium Hydride	cah2
19	B^-	Boron atom anion	b-
20	BH₃^-	boron trihydride anion	bh3-
21	C^-	Carbon atom anion	c-
22	Ti^-	Titanium atom anion	ti-
23	Ti⁺	Titanium atom cation	ti+
24	Sn	Tin atom	sn
25	Sn⁺	Tin cation	sn+
26	CH⁺	Methylidyne cation	ch+
27	SnH₄	Stannane	snh4
28	N^-	Nitrogen atom anion	n-
29	P^-	Phosphorus atom anion	p-
30	P⁺	Phosphorus atom cation	p+
31	Sb	Antimony atom	sb
32	SbH	Antimony monohydride	sbh
33	SbH₃	Stibine	sbh3
34	O^-	Oxygen atom anion	o-
35	Cr	Chromium atom	cr
36	Te	Tellurium atom	te
37	Te⁺	Tellurium atom cation	te+
38	TeH	Telluryl radical	teh
39	H₂Te	Hydrogen Telluride	h2te
40	Mn	Manganese atom	mn
41	I	Iodine atom	iodine
42	I^-	Iodine atom anion	iodine-
43	I⁺	Iodine atom cation	iodine+
44	HI	Hydrogen iodide	hi
45	HI⁺	Hydrogen iodide cation	hi+
46	H₂I⁺	Iodonium	h2i+
47	Ne^-	Neon atom anion	ne-
48	Ar^-	Argon atom anion	ar-
49	Ar⁺	Argon atom cation	ar+
50	Xe	Xenon atom	xe
51	NeH⁺	neon hydrogen cation	neh+
52	XeH⁺	Xenon, protonated	xeh+
53	Co	Cobalt atom	cobalt
54	Ni	Nickel atom	ni
55	CCH₂	vinylidene	vinylidene
56	CuCH₃	monomethyl copper	cuch3
57	GeH₃CH₃	methyl germane	geh3ch3
58	LiN⁺	Lithium Nitride cation	lin+
59	AlN^-	aluminum mononitride anion	aln-
60	TiN	Titanium mononitride	tin
61	SbN	Antimony nitride	sbn
62	As₂	Arsenic diatomic	as2
63	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
64	H₂CN⁺	hydrocyanonium cation	h2cn+
65	HCNH⁺	N-protonated HCN	hcnh+
66	CH₃NH₃⁺	protonated methylamine	ch3nh3+
67	ZnS	Zinc sulfide	zns
68	AsO	Arsenic monoxide	aso
69	TeO	Tellurium monoxide	teo
70	Te₂	Tellurium diatomic	te2
71	HCS^-	Thioformyl anion	hcs-
72	HCS⁺	Thioformyl cation	hcs+
73	HNS	Sulfur imide	hns
74	HNS^-	Sulfur imide anion	hns-
75	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
76	LiI	Lithium Iodide	lii
77	NaI	Sodium Iodide	nai
78	KI	Potassium Iodide	ki
79	ZnF^-	Zinc monofluoride anion	znf-
80	ZnF⁺	Zinc monofluoride cation	znf+
81	AlI	Aluminum monoiodide	ali
82	SbF	Antimony monofluoride	sbf
83	SbCl	Antimony monochloride	sbcl
84	IO	Iodine monoxide	io
85	IF	Iodine monofluoride	if
86	ICl	Iodine monochloride	icl
87	IBr	Iodine monobromide	ibr
88	I₂	Iodine diatomic	i2
89	I₂⁺	Iodine diatomic cation	i2+
90	HOI	Hypoiodous acid	hoi
91	FHF	Hydrogen difluoride	fhf
92	H₂F₂	Hydrogen fluoride dimer	h2f2
93	CH₃I	methyl iodide	ch3i
94	SiH₃I	Silyl Iodide	sih3i
95	Ne₂	Neon diatomic	ne2
96	C₃H₃^-	Propargyl anion	c3h3-
97	C₃H₃⁺	cyclopropenyl cation	cpr+
98	CuCN	Copper cyanide	cucn
99	N₃^-	azide anion	n3-
100	HCNN	diazomethyl radical	hcnn
101	CH₂NCH₃	N-methylmethanimine	nmm
102	NH₂BHNH₂	diaminoborane	nh2bhnh2
103	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
104	CNO^-	fulminate	cno-
105	NCO^-	cyanate	nco-
106	SCN^-	thiocyanide anion	scn-
107	BO₂^-	Boron dioxide anion	bo2-
108	BO₂⁺	Boron dioxide cation	bo2+
109	SCTe	Carbon sulfide Telluride	scte
110	PO₂^-	Phosphorus dioxide anion	po2-
111	TeO₂	Tellurium Dioxide	teo2
112	CS₂H⁺	Carbon disulfide, protonated	cs2h+
113	HNNO	nitrosoazane	hnno
114	CH₂CHO	Vinyloxy radical	ch2cho
115	CH₂OOH	CH2OOH radical	ch2ooh
116	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
117	CH₃CH₂O	Ethoxy radical	ethoxy
118	ICN	Cyanogen iodide	icn
119	ZnCl₂	Zinc dichloride	zncl2
120	BrNO	Nitrosyl bromide	brno
121	INO	Nitrosyl iodide	ino
122	CCl₂^-	dichloromethylene anion	ccl2-
123	BrOCl	Bromine hypochlorite	brocl
124	BrOBr	Bromine oxide	brobr
125	I₃^-	triiodide	i3-
126	HCCF⁺	fluoroacetylene cation	hccf+
127	COHCl	Formyl chloride	cohcl
128	COHBr	Formyl bromide	cohbr
129	HOClO	Chlorous acid	hoclo
130	CH₂FI	fluoroiodomethane	ch2fi
131	CH₂ClI	chloroiodomethane	ch2cli
132	CH₂BrI	bromoiodomethane	ch2bri
133	CH₂I₂	Diiodomethane	ch2i2
134	C₂H₃I	Vinyl iodide	c2h3i
135	CH₃OCl	methyl hypochlorite	ch3ocl
136	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
137	C₂H₅I	Ethyl iodide	c2h5i
138	XeF₂	Xenon difluoride	xef2
139	B(CH₃)₃	trimethylborane	bme3
140	C₃H₇N	Azetidine	azet
141	As(CH₃)₃	trimethyl arsine	tmas
142	Li₂O₂	dilithium dioxide	li2o2
143	CO₃	Carbon trioxide	co3
144	SO₃^-	Sulfur trioxide anion	so3-
145	TeO₃	Tellurium trioxide	teo3
146	C₂H₂CO	cyclopropenone	c2h2co
147	HCCCHO	2-propynal	hcccho
148	H₂CO₃	Carbonic acid	h2co3
149	H₂CS₃	thiocarbonic acid	h2cs3
150	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
151	C₂H₅OO	ethylperoxy radical	c2h5oo
152	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
153	Na₂F₂	Sodium Fluoride Dimer	na2f2
154	BrONO	Bromine nitrite	brono
155	COBr₂	Carbonic dibromide	cobr2
156	BF₃^-	Borane, trifluoro- anion	bf3-
157	AlBr₃	Aluminum Bromide	albr3
158	ClO₃	Chlorine trioxide	clo3
159	BrO₃^-	Bromate anion	bro3-
160	AsF₃	Arsenic trifluoride	asf3
161	SbF₃	Antimony Trifluoride	sbf3
162	SbCl₃	Antimony Trichloride	sbcl3
163	AsBr₃	Arsenic tribromide	asbr3
164	NI₃	Nitrogen triiodide	ni3
165	PI₃	Phosphorus triiodide	pi3
166	IF₃	iodone trifluoride	if3
167	CHF₂I	difluoroiodomethane	chf2i
168	CHFClI	fluorochloroiodomethane	chfcli
169	CHCl₂I	dichloroiodomethane	chcl2i
170	CHI₃	Iodoform	chi3
171	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
172	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
173	CH₂CFCH₃	2-fluoropropene	2fpro
174	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
175	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
176	C₂H₃N₃	1H-1,2,4-Triazole	c288880
177	C₄H₅N	2H-pyrrole	pyrrole2
178	C₄H₅N	3H-pyrrole	pyrrole3
179	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
180	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
181	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
182	C₄H₈O	Furan, tetrahydro-	thf
183	C₄H₁₀O⁺	1-Butanol cation	butanol1+
184	CCl₄⁺	Carbon tetrachloride cation	ccl4+
185	CF₃I	trifluoroiodomethane	cf3i
186	GeCl₄	Germanium Tetrachloride	gecl4
187	CCl₃I	trichloroiodomethane	ccl3i
188	CFClBrI	fluorochlorobromoiodomethane	cfclbri
189	CF₂I₂	difluorodiiodomethane	cf2i2
190	CCl₂I₂	dichlorodiiodomethane	ccl2i2
191	CBr₃I	tribromoiododmethane	cbr3i
192	CI₄	tetraiodomethane	ci4
193	SiI₄	silicon tetraiodide	sii4
194	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
195	CHClCCHCl	1,3-dichloroallene	chclcchcl
196	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
197	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
198	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
199	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
200	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
201	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
202	C₄H₉F	1-fluorobutane	butaf1
203	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
204	XeF₄	Xenon tetrafluoride	xef4
205	C₆H₅	phenyl	phenyl
206	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
207	C₆H₆⁺	Benzene cation	c6h6+
208	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
209	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
210	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
211	C₅H₅N	E-2,4-pentadienenitrile	bdcn
212	Li₂CO₃	Lithium Carbonate	li2co3
213	C₄H₄O₂	2(5H)-Furanone	furanone
214	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
215	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
216	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
217	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
218	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
219	C₂FCl₃	fluorotrichloroethene	c2fcl3
220	SbCl₅	Antimony pentachloride	sbcl5
221	IF₅	pentafluoroiodine	if5
222	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
223	C₇H₈	cycloheptatriene	cht
224	C₇H₈	Quadricyclane	qucy
225	C₇H₁₆	2-methylhexane	2mhex
226	C₆H₁₃N	2-Methylpiperidine	pip2m
227	C₆H₆O	2,4-Cyclohexadienone	c24599573
228	C₆H₅SH	Benzenethiol	phsh
229	C₄H₈O₂S	Sulfolane	sulfolane
230	CH(C₂H₃)₃	trivinyl methane	tvm
231	C₆H₁₂O	hexanal	c6h12o
232	CF₃COCl	trifluoroacetyl chloride	cf3cocl
233	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
234	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
235	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
236	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
237	CH₃C₆H₄CH₃	paraxylene	pxylene
238	C₄O₄^--	squarate dianion	c4o4--
239	C₄H₄N₂O₂	Uracil	uracil
240	C₆H₁₂O₂	Methyl pivalate	c598981
241	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
242	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
243	IF₇	Iodine heptafluoride	if7
244	C₆H₄F₂	metadifluorobenzene	mdfb
245	C₆N₄^-	tetracyanoethylene anion	tcne-
246	Fe(CO)₅	Iron pentacarbonyl	ipc
247	Fe(C₅H₅)₂	ferrocene	fecp2
248	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
249	C₁₂H₈	Acenaphthylene	acenaph
250	C₁₄H₁₀	Phenanthrene	phenanthrene
251	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