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

List of which calculations are completed at QCISD /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	Be	Beryllium atom	¹S	K_h
38	Be^-	Beryllium atom anion	²P	K_h
39	Be⁺	Beryllium atom cation	²S	K_h
40	Mg	Magnesium atom	¹S	K_h
41	Mg^-	Magnesium atom anion	²P	K_h
42	Mg⁺	Magnesium atom cation	²S	K_h
43	Ca	Calcium atom	¹S	K_h
44	Ca^-	Calcium atom anion	²D	K_h
45	Ca⁺	Calcium atom cation	²S	K_h
46	Zn	Zinc atom	¹S	K_h
47	BeH	beryllium monohydride	²Σ	C_∞v
48	BeH^-	berylium monohydride anion	¹Σ	C_∞v
49	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
50	MgH	magnesium monohydride	²Σ	C_∞v
51	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
52	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
53	CaH	Calcium monohydride	²Σ	C_∞v
54	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
55	TiH	Titanium monohydride	⁴Φ	C_∞v
56	ZnH	Zinc monohydride	²Σ	C_∞v
57	ZnH⁺	Zinc, protonated
58	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
59	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
60	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
61	BeH₂⁺	Beryllium dihydride cation
62	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
63	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
64	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
65	B	Boron atom	²P	K_h
66	B	Boron atom	⁴P	K_h
67	B^-	Boron atom anion	³P	K_h
68	B⁺	Boron atom cation	¹S	K_h
69	Al	Aluminum atom	²P	K_h
70	Al^-	Aluminum atom anion	³P	K_h
71	Al⁺	Aluminum atom cation	¹S	K_h
72	Sc	Scandium atom	²D	K_h
73	Sc⁺	Scandium cation	³D	K_h
74	Ga	Gallium atom	²P
75	Ga^-	Gallium atom anion	³P	O_h
76	Ga⁺	Gallium atom cation	¹S
77	BH	Boron monohydride	¹Σ	C_∞v
78	BH	Boron monohydride	³Π	C_∞v
79	BH^-	boron monohydride anion	²Π	C_∞v
80	BH^-	boron monohydride anion	⁴Σ	C_∞v
81	BH⁺	boron monohydride cation	²Σ	C_∞v
82	AlH^-	aluminum monohydride anion	²Π	C_∞v
83	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
84	ScH	Scandium monohydride	¹Σ	C_∞v
85	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
86	GaH	Gallium monohydride	¹Σ	C_∞v
87	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
88	BH₂^-	boron dihydride anion	³B₁	C_2v
89	BH₂^-	boron dihydride anion	¹A₁	C_2v
90	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
91	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
92	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
93	BH₃	boron trihydride	¹A₁^'	D_3h
94	BH₃^-	boron trihydride anion	²A₂^"	D_3h
95	BH₃⁺	boron trihydride cation	²E^'	D_3h
96	BH₃⁺	boron trihydride cation	²B₂	C_2v
97	BH₃⁺	boron trihydride cation		C_2v
98	AlH₃	aluminum trihydride	¹A₁^'	D_3h
99	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
100	AlH₃^-	aluminum trihydride anion		C_3v
101	AlH₃⁺	aluminum trihydride cation	²E	D_3h
102	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
103	ScH₃	Scandium trihydride	¹A₁^'	D_3h
104	ScH₃	Scandium trihydride	¹A₁	C_3v
105	GaH₃	Gallium trihydride	¹A₁^'	D_3h
106	BH₄	borohydride	²B₂	C_2v
107	BH₄^-	borohydride anion	¹A₁	T_d
108	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
109	C	Carbon atom	³P₀	K_h
110	C	Carbon atom	³P₁	K_h
111	C^-	Carbon atom anion	⁴S	K_h
112	C^-	Carbon atom anion	²D	K_h
113	C⁺	Carbon atom cation	²P	K_h
114	Si	Silicon atom	³P	K_h
115	Si	Silicon atom	¹S	K_h
116	Si^-	Silicon atom anion	⁴S	K_h
117	Si⁺	Silicon atom cation	²P	K_h
118	Ti	Titanium atom	³F	K_h
119	Ge	Germanium atom	³P	K_h
120	Ge^-	Germanium anion	⁴S	K_h
121	Ge⁺	Germanium cation	²P	K_h
122	CH	Methylidyne	²Π_1/2	C_∞v
123	CH	Methylidyne	⁴Σ^-	C_∞v
124	CH^-	methylidyne anion	³Σ	C_∞v
125	CH⁺	Methylidyne cation	¹Σ	C_∞v
126	SiH	Silylidyne	²Π	C_∞v
127	SiH^-	silicon monohydride anion	³Σ	C_∞v
128	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
129	GeH	germylidene	²Π	C_∞v
130	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
131	CH₂	Methylene	³B₁	C_2v
132	CH₂	Methylene	³Σ_G	D_∞h
133	CH₂	Methylene	¹A₁	C_2v
134	CH₂^-	methylene anion	²B₁	C_2v
135	CH₂⁺	methylene cation	²A₁	C_2v
136	CH₂⁺	methylene cation	²Π	D_∞h
137	SiH₂	silicon dihydride	³B₁	C_2v
138	SiH₂^-	silicon dihydride anion	²B₁	C_2v
139	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
140	GeH₂	germylene	¹A₁	C_2v
141	GeH₂^-	germylene anion	²B₁	C_2v
142	CH₃	Methyl radical	²A₁	D_3h
143	CH₃^-	methyl anion	¹A₁	C_3v
144	CH₃⁺	methyl cation	¹A₁^'	D_3h
145	SiH₃	Silyl radical	²A₁	C_3v
146	SiH₃^-	Silyl anion	¹A₁	C_3v
147	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
148	GeH₃	Germyl radical	²A₁	C_3v
149	GeH₃⁺	germyl cation	¹A₁^'	D_3h
150	CD₄	methane-d4	¹A₁	T_d
151	CH₂D₂	methane-d2	¹A₁	C_2v
152	CH₃D	methane-d	¹A₁	C_3v
153	CH₄	Methane	¹A₁	T_d
154	CH₄^-	Methane anion	²A₁	T_d
155	CH₄^-	Methane anion	²A₁	C_3v
156	CH₄⁺	Methane cation	²B₁	C_2v
157	CH₄⁺	Methane cation	²T₂	T_d
158	CH₄⁺	Methane cation	²B₂	D_2d
159	CHD₃	methane-d3	¹A₁	C_3v
160	SiH₂D₂	silane-d2
161	SiH₄	Silane	¹A₁	T_d
162	GeH₄	Germane	¹A₁	T_d
163	SiH₅⁺	Silane, protonated
164	N	Nitrogen atom	⁴S	K_h
165	N^-	Nitrogen atom anion	³S	K_h
166	N⁺	Nitrogen atom cation	³P	K_h
167	P	Phosphorus atom	⁴S	K_h
168	P^-	Phosphorus atom anion	³P	K_h
169	P⁺	Phosphorus atom cation	³P	K_h
170	V	Vanadium atom	⁴F	K_h
171	V⁺	Vanadium atom cation	⁵D	K_h
172	As	Arsenic atomic	⁴S	K_h
173	As^-	Arsenic anion	³P	K_h
174	As⁺	Arsenic cation	³P	K_h
175	NH	Imidogen	¹Σ⁺	C_∞v
176	NH^-	Imidogen anion	²Π	C_∞v
177	NH⁺	imidogen cation	²Π	C_∞v
178	PH	phosphorus monohydride	³Σ^-	C_∞v
179	PH	phosphorus monohydride	¹Δ	C_∞v
180	PH^-	phosphorus monohydride anion	²Π	C_∞v
181	PH⁺	phosphorus monohydride cation	²Π	C_∞v
182	AsH	Arsenic monohydride	³Σ	C_∞v
183	AsH	Arsenic monohydride	¹Σ	C_∞v
184	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
185	NH₂	Amino radical	²B₁	C_2v
186	NH₂^-	amino anion	¹A₁	C_2v
187	NH₂⁺	Amino cation	³B₁	C_2v
188	NH₂⁺	Amino cation	¹A₁	C_2v
189	PH₂^-	Phosphino anion	¹A₁	C_2v
190	PH₂⁺	Phosphino cation	¹A₁	C_2v
191	AsH₂	Arsenic dihydride	²A₁	C_2v
192	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
193	NH₃	Ammonia	¹A₁	C_3v
194	NH₃^-	Ammonia anion	²A₁	C_3v
195	NH₃⁺	ammonia cation	²A₂^"	D_3h
196	PH₃	Phosphine	¹A₁	C_3v
197	PH₃⁺	Phosphine cation	²A₁	C_3v
198	AsH₃	Arsine	¹A₁	C_3v
199	AsH₃⁺	Arsine cation	²A₁	C_3v
200	AsH₄⁺	Arsonium
201	NH₄	Ammonium radical
202	NH₄⁺	ammonium cation	¹A₁	T_d
203	PH₄	Phosphoranyl radical
204	PH₄⁺	phosphonium cation
205	O	Oxygen atom	³S	K_h
206	O^-	Oxygen atom anion	²P	K_h
207	O⁺	Oxygen atom cation	⁴S	K_h
208	S	Sulfur atom	³P	K_h
209	S	Sulfur atom
210	S^-	Sulfur atom anion	²P	K_h
211	S⁺	Sulfur atom cation	⁴S	K_h
212	Se	Selenium atom	³P	K_h
213	Se^-	Selenium atom anion	²P	K_h
214	Se⁺	Selenium atom cation	⁴S	K_h
215	OH	Hydroxyl radical	²Π	C_∞v
216	OH^-	hydroxide anion	¹Σ	C_∞v
217	OH⁺	hydoxyl cation	³Σ	C_∞v
218	OH⁺	hydoxyl cation	¹Σ	C_∞v
219	HS	Mercapto radical	²Π	C_∞v
220	HS^-	mercapto anion	¹Σ	C_∞v
221	HS⁺	sulfur monohydride cation	³Σ	C_∞v
222	CrH	Chromium hydride	⁶Σ	C_∞v
223	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
224	HSe	Selenium monohydride	²Π	C_∞v
225	HSe^-	selenium monohydride anion	¹Σ	C_∞v
226	HSe⁺	selenium monohydride cation	³Σ	C_∞v
227	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
228	H₂O	Water	¹A₁	C_2v
229	H₂O^-	water anion	²A₁	C_2v
230	H₂O^-	water anion	²A^'	C_s
231	H₂O⁺	water cation	²B₁	C_2v
232	HDO	Water-d1	¹A₁	C_2v
233	H₂S	Hydrogen sulfide	¹A₁	C_2v
234	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
235	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
236	H₂Se	Hydrogen selenide	¹A₁	C_2v
237	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
238	H₃O⁺	hydronium cation	¹A₁	C_3v
239	H₃S⁺	Sulfonium cation	¹A₁	C_3v
240	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
241	F	Fluorine atom	²P	K_h
242	F^-	Fluorine atom anion	¹S	K_h
243	F⁺	Fluorine atom cation	³S	K_h
244	F⁺	Fluorine atom cation	¹D	K_h
245	Cl	Chlorine atom	²P	K_h
246	Cl^-	Chlorine atom anion	¹S	K_h
247	Cl⁺	Chlorine atom cation	³P	K_h
248	Cl⁺	Chlorine atom cation	¹D	K_h
249	Br	Bromine atom	²P	K_h
250	Br^-	Bromine atom anion	¹S	K_h
251	Br⁺	Bromine atom cation	³P	K_h
252	DF	Hydrofluoric acid-d	¹Σ	C_∞v
253	HF	Hydrogen fluoride	¹Σ	C_∞v
254	HF^-	hydrogen fluoride anion	²Σ	C_∞v
255	HF⁺	hydrogen fluoride cation	²Π	C_∞v
256	HCl	Hydrogen chloride	¹Σ	C_∞v
257	HCl^-	hydrogen chloride anion	²Σ	C_∞v
258	HCl⁺	hydrogen chloride cation	²Π	C_∞v
259	HBr	hydrogen bromide	¹Σ	C_∞v
260	HBr^-	hydrogen bromide anion	²Σ	C_∞v
261	HBr⁺	hydrogen bromide cation	²Π	C_∞v
262	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
263	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
264	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
265	Ne	Neon atom	¹S	K_h
266	Ne	Neon atom
267	Ne^-	Neon atom anion	²S	K_h
268	Ne⁺	Neon atom cation	²P	K_h
269	Ar	Argon atom	¹S	K_h
270	Ar^-	Argon atom anion	²S	K_h
271	Ar⁺	Argon atom cation	²P	K_h
272	Kr	Krypton atom	¹S	K_h
273	Kr⁺	Krypton cation	²P	K_h
274	HeLi⁺	Helium Lithium cation
275	NeH	neon hydrogen	²Σ	C_∞v
276	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
277	ArH⁺	Argon hydride cation	¹Σ	C_∞v
278	KrH⁺	Protonated Krypton	¹Σ	C_∞v
279	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
280	Li₂	Lithium diatomic	¹Σ_g	D_∞v
281	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
282	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
283	NaLi	lithium sodium	¹Σ	C_∞v
284	NaLi^-	lithium sodium anion	²Σ	C_∞v
285	NaLi⁺	lithium sodium cation	²Σ	C_∞v
286	LiK	Lithium Potassium	¹Σ	C_∞v
287	Na₂	Sodium diatomic	¹Σ_g	D_∞h
288	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
289	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
290	NaK	Sodium Potassium	¹Σ	C_∞v
291	NaK⁺	Sodium Potassium diatomic cation		1
292	K₂	Potassium diatomic	¹Σ_g	D_∞h
293	LiBe	Lithium Beryllium	²Σ	C_∞v
294	LiMg	Lithium magnesium	²Σ	C_∞v
295	NaBe	Sodium Beryllium	²Σ	C_∞v
296	NaMg	Sodium Magnesium	²Σ	C_∞v
297	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
298	Be₂	Beryllium diatomic	³Π_g	D_∞h
299	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
300	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
301	BeMg	Beryllium Magnesium	¹Σ	C_∞v
302	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
303	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
304	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
305	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
306	LiB	Lithium boride	³Π	C_∞v
307	LiAl	Lithium Aluminum
308	NaAl	Sodium aluminum	¹Σ	C_∞v
309	BeB	Beryllium monoboride	²Π	C_∞v
310	B₂	Boron diatomic	³Σ_g	D_∞h
311	B₂	Boron diatomic	¹Σ_g	D_∞h
312	B₂	Boron diatomic	⁵Σ_u	D_∞h
313	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
314	B₂⁺	Boron diatomic cation	²Π	D_∞h
315	BAl	Boron Aluminum	³Σ	C_∞v
316	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
317	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
318	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
319	BGa	Boron Gallium	³Σ	C_∞v
320	AlGa	Aluminum Gallium	³Σ	C_∞v
321	AlGa	Aluminum Gallium	¹Σ	C_∞v
322	Ga₂	Gallium diatomic	³P_iu
323	HBBH	Diborane(2)	³Σ_G	D_∞h
324	LiBH₄	Lithium borohydride	¹A₁	C_3v
325	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
326	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
327	B₂H₆	Diborane	¹A_g	D_2h
328	B₂H₆⁺	Diborane cation
329	Al₂H₆	dialane	¹A_G	D_2h
330	Ga₂H₆	digallane	¹A_G	D_2h
331	LiC	Lithium Carbide	⁴Σ	C_∞v
332	BeC	Beryllium Carbide	³Σ^-	C_∞v
333	BeC	Beryllium Carbide
334	CaC	Calcium monocarbide
335	BC	boron monocarbide	⁴Σ^-	C_∞v
336	BC	boron monocarbide	²Π	C_∞v
337	BC^-	boron monocarbide anion	³Π_u	C_∞v
338	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
339	BC⁺	boron monocarbide cation	³Σ	C_∞v
340	BC⁺	boron monocarbide cation	¹Σ	C_∞v
341	AlC	Aluminum carbide	⁴Σ	C_∞v
342	BSi	Boron silicide	⁴Σ	C_∞v
343	BSi	Boron silicide	²Σ	C_∞v
344	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
345	C₂	Carbon diatomic	³Π_u	D_∞h
346	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
347	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
348	C₂⁺	carbon diatomic cation	²Π	D_∞h
349	SiC	silicon monocarbide	³Σ	C_∞v
350	SiC	silicon monocarbide	¹Σ	C_∞v
351	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
352	SiC⁺	silicon monocarbide cation	²Π	C_∞v
353	Si₂	Silicon diatomic	³Σ_g	D_∞h
354	Si₂	Silicon diatomic	¹Σ_g	D_∞h
355	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
356	Si₂⁺	silcon diatomic cation	²Π	D_∞h
357	GeC	Germanium monocarbide	¹Σ	C_∞v
358	GeC	Germanium monocarbide
359	SiGe	Silicon Germanium
360	Ge₂	Germanium diatomic	³Σ_g	D_∞h
361	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
362	C₂H	Ethynyl radical	²Σ	C_∞v
363	C₂H^-	Ethynyl anion	¹Σ	C_∞v
364	C₂H⁺	Ethynyl cation	³Π	C_∞v
365	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
366	ZnCH₂	Zinc methylene	³B₁	C_2v
367	ZnCH₂	Zinc methylene	¹A₁	C_2v
368	ZnCH₂	Zinc methylene	¹A^'	C_s
369	C₂H₂	Acetylene	¹Σ_g	D_∞h
370	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
371	C₂H₂⁺	acetylene cation
372	CCH₂	vinylidene	¹A₁	C_2v
373	CCH₂	vinylidene	³B₂	C_2v
374	H₂CC^-	vinylidene anion
375	HCCH^-	acetylene anion
376	HCCH^-	acetylene anion
377	Si₂H₂	disilyne
378	Si₂H₂	disilyne
379	Si₂H₂	disilyne
380	Si₂H₂	disilyne
381	CH₃Li	methyl lithium	¹A₁	C_3v
382	CuCH₃	monomethyl copper	¹A₁	C_3v
383	ZnCH₃	Zinc monomethyl	²A₁	C_3v
384	CH₂BH	methyleneborane	¹A₁	C_2v
385	C₂H₃	vinyl	²A^'	C_s
386	C₂H₃^-	vinyl anion	¹A^'	C_s
387	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
388	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
389	C₂H₄	Ethylene	¹A_g	D_2h
390	C₂H₄^-	Ethylene anion	²B_2g	D_2h
391	C₂H₄^-	Ethylene anion	²A_g	C_2h
392	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
393	C₂H₄⁺	Ethylene cation	²B₃	D₂
394	CH₃CH	methylmethylene	³A^"	C_s
395	CH₂SiH₂	silaethylene	¹A₁	C_2v
396	Si₂H₄	Disilene
397	Si₂H₄	Disilene
398	Si₂H₄	Disilene
399	CH₃BH₂	methylborane	¹A^'	C_s
400	C₂H₅	Ethyl radical	²A^'	C_s
401	C₂H₅^-	Ethyl anion	¹A^'	C_s
402	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
403	C₂H₆	Ethane	¹A_1g	D_3d
404	C₂H₆	Ethane	¹A₁^'	D_3h
405	C₂H₆⁺	ethane cation	²B_g	C_2h
406	C₂H₆⁺	ethane cation	²A_g	C_i
407	Si₂H₆	disilane	¹E_u	D_3d
408	GeH₃CH₃	methyl germane	¹A₁	C_3v
409	C₂H₇⁺	Ethane, protonated	¹A	C₂
410	LiN	Lithium Nitride	³Σ	C_∞v
411	LiN	Lithium Nitride	¹Σ	C_∞v
412	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
413	LiP	Lithium monophosphide
414	LiP	Lithium monophosphide
415	BeN	Beryllium mononitride	⁴Σ	C_∞v
416	BeN	Beryllium mononitride	²Π	C_∞v
417	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
418	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
419	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
420	MgN	Magnesium Nitride
421	MgN	Magnesium Nitride
422	BN^-	boron nitride anion	²Σ	C_∞v
423	AlN^-	aluminum mononitride anion	²Σ	C_∞v
424	AlN⁺	aluminum mononitride cation	²Π	C_∞v
425	BP	Boron monophosphide	³Π	C_∞v
426	BP	Boron monophosphide	¹Σ	C_∞v
427	AlP	Aluminum monophosphide	³Σ	C_∞v
428	AlP	Aluminum monophosphide	³Π	C_∞v
429	AlP	Aluminum monophosphide	¹Σ	C_∞v
430	GaN	Gallium mononitride	³Π	C_∞v
431	GaN	Gallium mononitride	¹Σ	C_∞v
432	GaP	Gallium monophosphide	³Σ	C_∞v
433	GaP	Gallium monophosphide	¹Σ	C_∞v
434	GaAs	Gallium arsenide	³Π
435	GaAs	Gallium arsenide	¹Σ
436	BN	boron nitride	³Π	C_∞v
437	BN	boron nitride	¹Σ	C_∞v
438	BN⁺	boron nitride cation	²Π	C_∞v
439	AlN	Aluminum nitride	³Π_i	C_∞v
440	AlN	Aluminum nitride	¹Σ	C_∞v
441	CN	Cyano radical	²Σ	C_∞v
442	CN^-	cyanide anion	¹Σ	C_∞v
443	CN⁺	Cyano cation	¹Σ	C_∞v
444	CP^-	carbon monophosphide anion	¹Σ	C_∞v
445	CP⁺	carbon monophosphide cation	³Σ	C_∞v
446	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
447	SiN^-	silicon mononitride anion	¹Σ	C_∞v
448	SiN⁺	silicon mononitride cation	³Π	C_∞v
449	SiP	Silicon monophosphide	²Π	C_∞v
450	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
451	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
452	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
453	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
454	N₂	Nitrogen diatomic
455	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
456	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
457	PN	Phosphorus mononitride	¹Σ	C_∞v
458	PN^-	phosphorus nitride anion	²Π	C_∞v
459	PN⁺	phosphorus nitride cation	²Π	C_∞v
460	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
461	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
462	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
463	AsN	Arsenic mononitride	¹Σ	C_∞v
464	AsP	Arsenic monophosphide	¹Σ	C_∞v
465	As₂	Arsenic diatomic	¹Σ_g	D_∞h
466	HNB	hydrogen nitrogen boron	²Σ	C_∞v
467	HNC	hydrogen isocyanide	¹Σ	C_∞v
468	HCN	Hydrogen cyanide	¹Σ	C_∞v
469	HCN^-	Hydrogen cyanide anion	²A^'	C_s
470	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
471	HNC⁺	hydrogen isocyanide cation
472	HCP⁺	Phosphaethyne cation
473	NNH	Dinitrogen monohydride	²A^'	C_s
474	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
475	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
476	LiNH₂	lithium amide
477	HBNH	Boranimine	¹Σ	C_∞v
478	CNH₂	Aminomethylidyne radical	²B₂	C_2v
479	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
480	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
481	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
482	HCNH	methyleneazane	²A^'	CS cis
483	HCNH	methyleneazane	²A^'	CS trans
484	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
485	H₂NN	Isodiazene
486	N₂H₂	(E)-diazene	¹A_g	C_2h
487	N₂H₂	(Z)-Diazene	¹A₁	C_2v
488	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
489	CH₂NH	Methanimine	¹A^'	C_s
490	CH₂NH⁺	Methanimine cation
491	CHNH₂	aminomethylene
492	CHNH₂⁺	Aminocarbene cation
493	CH₂PH	Phosphaethene	¹A^'	C_s
494	BH₂NH₂	Boranamine
495	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
496	N₂H₄	Hydrazine	¹A	C₂
497	N₂H₄⁺	hydrazine cation	²A_G	C_2h
498	CH₃NH₂	methyl amine	¹A^'	C_s
499	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
500	SiH₃NH₂	Silane, amino
501	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
502	BH₃PH₃	borane phosphine
503	BH₃NH₃	borane ammonia	¹A₁	C_3v
504	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
505	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
506	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
507	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
508	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
509	N₂H₇⁺	ammonia ammonium dimer
510	LiO	lithium oxide	²Σ	C_∞v
511	LiO^-	lithium oxide anion	³Σ	C_∞v
512	LiO⁺	lithium oxide cation	³Σ	C_∞v
513	LiO⁺	lithium oxide cation	¹Σ	C_∞v
514	LiS	Lithium monosulfide	²Π	C_∞v
515	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
516	NaO	sodium monoxide	²Σ	C_∞v
517	NaO⁺	sodium oxide cation	³Σ	C_∞v
518	KO	Potassium monoxide	²Σ	C_∞v
519	KO⁺	Potassium monoxide cation	³Σ	C_∞v
520	NaS	Sodium sulfide	²Π	C_∞v
521	LiSe	Lithium monoselenide
522	BeO	beryllium oxide	¹Σ	C_∞v
523	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
524	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
525	MgO⁺	magnesium oxide cation	²Π	C_∞v
526	CaO	Calcium monoxide	¹Σ	C_∞v
527	MgS^-	magnesium sulfide anion	²Σ	C_∞v
528	MgS⁺	magnesium sulfide cation	²Π	C_∞v
529	CaS	Calcium sulfide	¹Σ	C_∞v
530	ZnO	zinc monoxide	¹Σ	C_∞v
531	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
532	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
533	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
534	BO	boron monoxide	²Σ	C_∞v
535	BO^-	boron monoxide anion	¹Σ	C_∞v
536	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
537	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
538	BS^-	boron monosulfide anion	¹Σ	C_∞v
539	BS⁺	boron monosulfide cation	¹Σ	C_∞v
540	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
541	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
542	ScO	Scandium monoxide	²Σ	C_∞v
543	GaO	Gallium monoxide	²Σ	C_∞v
544	GaS	Gallium monosulfide
545	BO⁺	boron monoxide cation	¹Σ	C_∞v
546	CO	Carbon monoxide	¹Σ	C_∞v
547	CO	Carbon monoxide	³Π	C_∞v
548	CO^-	carbon monoxide anion	²Π	C_∞v
549	CO⁺	carbon monoxide cation	²Σ	C_∞v
550	CS	carbon monosulfide	¹Σ	C_∞v
551	CS^-	carbon monosulfide anion	²Π	C_∞v
552	CS⁺	carbon monosulfide cation	²Σ	C_∞v
553	SiO	Silicon monoxide	¹Σ	C_∞v
554	SiO^-	silicon monoxide anion	²Π	C_∞v
555	SiO⁺	silicon monoxide cation	²Σ	C_∞v
556	SiS	silicon monosulfide	¹Σ	C_∞v
557	SiS^-	silicon monosulfide anion	²Π	C_∞v
558	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
559	TiO	Titanium monoxide	³Δ	C_∞v
560	CSe	Carbon monoselenide	¹Σ	C_∞v
561	CSe^-	Carbon monoselenide anion	²Π	C_∞v
562	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
563	GeO	Germanium monoxide	¹Σ	C_∞v
564	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
565	GeS	Germanium monosulfide	¹Σ	C_∞v
566	SiSe	Silicon Monoselenide
567	SiSe⁺	Silicon Monoselenide cation
568	GeSe	Germanium monoselenide
569	NO	Nitric oxide	²Π	C_∞v
570	NO^-	nitric oxide anion	³Σ	C_∞v
571	NO^-	nitric oxide anion	¹Δ	C_∞v
572	NO⁺	nitric oxide cation	¹Σ	C_∞v
573	NS	Mononitrogen monosulfide	²Π	C_∞v
574	NS^-	nitrogen sulfide anion	³Σ	C_∞v
575	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
576	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
577	PO	Phosphorus monoxide	²Π	C_∞v
578	PO^-	phosphorus monoxide anion	³Σ	C_∞v
579	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
580	PS	phosphorus sulfide	²Σ	C_∞v
581	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
582	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
583	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
584	VO	Vanadium monoxide	⁴Σ^-
585	AsO	Arsenic monoxide	²Π	C_∞v
586	NSe	Nitrogen monoselenide	²Π	C_∞v
587	AsS	Arsenic monosulfide	²Π	C_∞v
588	PSe	Phosphorus monoselenide	²Π	C_∞v
589	AsSe	Arsenic monoselenide	²Π	C_∞v
590	O₂	Oxygen diatomic	³Σ_g	D_∞h
591	O₂	Oxygen diatomic	¹Δ_g	D_∞h
592	O₂^-	oxygen diatomic anion	²Π	D_∞h
593	O₂^--	dioxygen dianion
594	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
595	SO	Sulfur monoxide	³Σ	C_∞v
596	SO	Sulfur monoxide	¹Σ	C_∞v
597	SO^-	sulfur monoxide anion	²Π	C_∞v
598	SO⁺	sulfur monoxide cation	²Π	C_∞v
599	S₂	Sulfur diatomic	³Σ_g	D_∞h
600	S₂	Sulfur diatomic	¹Σ	D_∞h
601	S₂^-	sulfur diatomic anion	²Π	D_∞h
602	S₂⁺	sulfur diatomic cation	²Π	D_∞h
603	SeO	Selenium monoxide	³Σ	C_∞v
604	SeO	Selenium monoxide	¹?	C_∞v
605	SeO^-	selenium monoxide anion	²Π	C_∞v
606	SeO⁺	selenium monoxide cation	²Π	C_∞v
607	SeS	Selenium monosulfide	³Σ	C_∞v
608	SeS^-	selenium monosulfide anion	²Π	C_∞v
609	SeS⁺	selenium monosulfide cation	²Π	C_∞v
610	Se₂	Selenium diatomic	³Σ_g	D_∞h
611	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
612	Se₂^-	selenium diatomic anion	²Π	D_∞h
613	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
614	LiOH	lithium hydroxide	¹Σ	C_∞v
615	KOH	Potassium hydroxide	¹Σ	C_∞v
616	BeOH	beryllium monohydroxide	²A^'	C_s
617	BeOH	beryllium monohydroxide	²Σ	C_∞v
618	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
619	HBO	Boron hydride oxide	¹Σ	C_∞v
620	HBS	hydrogen boron sulfide	¹Σ	C_∞v
621	COH	Hydroxymethylidyne
622	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
623	HCO	Formyl radical	²A^'	C_s
624	HCO^-	formyl anion	¹A^'	C_s
625	HCO⁺	Formyl cation	¹Σ	C_∞v
626	HCS	Thioformyl radical	²A^'	C_s
627	HCS^-	Thioformyl anion	¹A^'	C_s
628	HCS⁺	Thioformyl cation	¹Σ	C_∞v
629	HNO	Nitrosyl hydride	¹A^'	C_s
630	HNO^-	Nitrosyl hydride anion	²A^"	C_s
631	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
632	NOH	Hydroxyimidogen	³A^"	C_s
633	NOH⁺	O-protonated nitric oxide	²A^'	C_s
634	HNS	Sulfur imide	¹A^'	C_s
635	HNS^-	Sulfur imide anion	²A	C_s
636	HO₂	Hydroperoxy radical	²A^"	C_s
637	HO₂^-	Hydroperoxy anion	¹A^'	C_s
638	HO₂⁺	Hydroperoxy cation	³A^"	C_s
639	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
640	HSO⁺	Sulfur Monoxide, S-protonated
641	SOH	Sulfur Hydroxide
642	SOH⁺	Sulfur Monoxide, protonated
643	HS₂	Thiosulfeno radical	²A^"	C_s
644	H₂CO	Formaldehyde	¹A₁	C_2v
645	H₂CO^-	formaldehyde anion	²A^'	C_s
646	H₂CO^-	formaldehyde anion
647	H₂CO⁺	formaldehyde cation	²B₂	C_2v
648	HOCH	hydroxycarbene	¹A^'	CS trans
649	HOCH	hydroxycarbene	¹A^'	CS cis
650	H₂CS	Thioformaldehyde	¹A₁	C_2v
651	H₂CS^-	thioformaldehyde anion
652	H₂CS^-	thioformaldehyde anion
653	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
654	H₂CSe	Selenoformaldehyde
655	H₂NO	nitroxide	²B₁	C_2v
656	H₂NO	nitroxide	²A^'	C_s
657	H₂O₂	Hydrogen peroxide	¹A	C₂
658	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
659	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
660	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
661	H₂OO	water oxide
662	HOSH	hydrogen thioperoxide
663	H₂S₂	Disulfane	¹A	C₂
664	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
665	H₂Se₂	hydrogen diselenide
666	CH₂OH	Hydroxymethyl radical	²A	C₁
667	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
668	CH₃O^-	methoxy anion	¹A₁	C_3v
669	CH₃O⁺	Methoxy cation	³A₁	C_3v
670	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
671	NH₂OH	hydroxylamine	¹A^'	C_s
672	NH₂OH⁺	Hydroxylamine cation
673	NH₃O	Ammonia Oxide	¹A₁	C_3v
674	H₂POH	Phosphinous acid	¹A₁^'	CS trans
675	H₂POH	Phosphinous acid	¹A₁^'	CS cis
676	H₃PO	Phosphine oxide	¹A₁	C_3v
677	NH₂SH	Thiohydroxylamine
678	NH₂SH	Thiohydroxylamine
679	NH₃S	sulfidoazane
680	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
681	CH₃OH	Methyl alcohol	¹A^'	C_s
682	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
683	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
684	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
685	CH₃OH⁺	Methyl alcohol cation	²A	C₁
686	CH₃SH	Methanethiol	¹A^'	C_s
687	CH₃SH⁺	Methanethiol cation	²A^"	C_s
688	SiH₃OH	silanol
689	CH₃SeH	Methane selenol	¹A^'	C_s
690	NH₂OH₂⁺	protonated hydroxylamine
691	NH₃OH⁺	N-protonated hydroxylamine
692	H₂OH₂O	water dimer	¹A^'	C_s
693	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
694	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
695	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
696	LiF	lithium fluoride	¹Σ	C_∞v
697	LiCl	lithium chloride	¹Σ	C_∞v
698	LiCl^-	lithium chloride anion	²Σ	C_∞v
699	LiCl⁺	lithium chloride cation	²Π	C_∞v
700	NaF	sodium fluoride	¹Σ	C_∞v
701	NaF^-	sodium fluoride anion	²Σ	C_∞v
702	NaF⁺	sodium fluoride cation	²Σ	C_∞v
703	KF	Potassium Fluoride	¹Σ	C_∞v
704	NaCl	Sodium Chloride	¹Σ	C_∞v
705	NaCl^-	sodium chloride anion	²Σ	C_∞v
706	NaCl⁺	sodium chloride cation	²Π	C_∞v
707	KCl	Potassium Chloride	¹Σ	C_∞v
708	CuF	Copper monofluoride	¹Σ	C_∞v
709	LiBr	Lithium Bromide	¹Σ	C_∞v
710	LiBr^-	lithium bromide anion	²Σ	C_∞v
711	LiBr⁺	lithium bromide cation	²Π	C_∞v
712	CuCl	Copper monochloride	¹Σ	C_∞v
713	NaBr	Sodium Bromide	¹Σ	C_∞v
714	NaBr^-	sodium bromide anion	²Σ	C_∞v
715	NaBr⁺	sodium bromide cation	²Π	C_∞v
716	KBr	Potassium Bromide	¹Σ	C_∞v
717	LiF^-	lithium fluoride anion	²Σ	C_∞v
718	LiF⁺	lithium fluoride cation	²Π	C_∞v
719	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
720	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
721	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
722	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
723	CaF	Calcium monofluoride	²Σ	C_∞v
724	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
725	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
726	CaCl	calcium monochloride	²Σ	C_∞v
727	TiCl	Titanium Monochloride	⁴Σ	C_∞v
728	ZnF	Zinc monofluoride	²Σ	C_∞v
729	ZnCl	Zinc monochloride	²Σ	C_∞v
730	CaBr	Calcium monobromide
731	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
732	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
733	BF	Boron monofluoride	¹Σ	C_∞v
734	BF^-	Boron monofluoride anion	²Π	C_∞v
735	BF⁺	Boron monofluoride cation	²Σ	C_∞v
736	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
737	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
738	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
739	BCl^-	boron monochloride anion	²Π	C_∞v
740	BCl⁺	boron monochloride cation	²Σ	C_∞v
741	AlCl	Aluminum monochloride	¹Σ	C_∞v
742	AlCl^-	aluminum monochloride anion	²Π	C_∞v
743	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
744	ScF	Scandium monofluoride	¹Σ	C_∞v
745	BBr	Boron monobromide	¹Σ	C_∞v
746	GaF	Gallium monofluoride	¹Σ	C_∞v
747	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
748	AlBr	Aluminum monobromide
749	GaCl	Gallium monochloride	¹Σ_G	C_∞v
750	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
751	GaBr	Gallium monobromide
752	CF	Fluoromethylidyne	²Π	C_∞v
753	CF^-	carbon monofluoride anion	³Σ	C_∞v
754	CF^-	carbon monofluoride anion	¹Σ	C_∞v
755	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
756	CCl^-	carbon monochloride anion	³Σ	C_∞v
757	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
758	SiF	silicon monofluoride	²Π	C_∞v
759	SiF^-	silicon monofluoride anion	³Σ	C_∞v
760	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
761	SiCl	Clorosilylidyne	²Π	C_∞v
762	SiCl^-	silicon monochloride anion	³Σ	C_∞v
763	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
764	CBr	Carbon monobromide	²Π	C_∞v
765	GeF	Germanium monofluoride	²Π	C_∞v
766	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
767	GeCl	Germanium monochloride	²Π	C_∞v
768	GeCl⁺	Germanium monochloride cation
769	SiBr	Silicon monobromide	²Π	C_∞v
770	SiBr⁺	Silicon monobromide cation
771	NF	nitrogen fluoride	¹Σ	C_∞v
772	NF^-	nitrogen monofluorine anion	²Π	C_∞v
773	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
774	NCl	nitrogen monochloride	³Σ	C_∞v
775	NCl	nitrogen monochloride	¹Σ	C_∞v
776	NCl^-	nitrogen monochloride anion	²Π	C_∞v
777	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
778	PF	phosphorus monofluoride	¹Δ	C_∞v
779	PF^-	phosphorus monofluoride anion	²Π	C_∞v
780	PF⁺	phosphorus monofluoride cation	²Π	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	SF	Monosulfur monofluoride	²Π	C_∞v
796	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
797	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
798	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
799	SCl	sulfur monochloride	²Π	C_∞v
800	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
801	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
802	BrO	Bromine monoxide	²Π	C_∞v
803	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
804	BrO⁺	Bromine monoxide cation
805	SeF	Selenium monofluoride	²Π	C_∞v
806	SBr	Sulfur monobromide radical
807	SBr⁺	Sulfur monobromide cation
808	SeCl	Selenium monochloride	²Π	C_∞v
809	SeBr	Selenium monobromide
810	BrCl	Bromine monochloride	¹Σ	C_∞v
811	F₂	Fluorine diatomic	¹Σ_g	D_∞h
812	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
813	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
814	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
815	ClF^-	clorine monofluoride anion	²Σ	C_∞v
816	ClF⁺	clorine monofluoride cation	²Π	C_∞v
817	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
818	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
819	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
820	BrF	Bromine monofluoride	¹Σ	C_∞v
821	BrF^-	bromine fluoride anion	²Σ	C_∞v
822	BrF⁺	bromine fluoride cation	²Π	C_∞v
823	BrCl^-	bromine chloride anion	²Σ	C_∞v
824	BrCl⁺	bromine chloride cation	²Π	C_∞v
825	Br₂	Bromine diatomic	¹Σ_g	D_∞h
826	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
827	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
828	HCF	Fluoromethylene	¹A^'	C_s
829	HCF	Fluoromethylene	³A^"	C_s
830	HCCl	Chloromethylene	¹A^'	C_s
831	HCCl	Chloromethylene	³A^"	C_s
832	HSiF	fluorosilylene
833	HSiCl	Chlorosilylene
834	HSiBr	monobromosilylene
835	CHBr	bromomethylene	¹A^'	C_s
836	CHBr	bromomethylene	³A^"	C_s
837	HOF	Hypofluorous acid	¹A^'	C_s
838	HOCl	hypochlorous acid	¹A^'	C_s
839	HOCl⁺	hypochlorous acid cation
840	HOBr	Hypobromous acid	¹A^'	C_s
841	HOBr⁺	Hypobromous acid cation	²A^"	C_s
842	F₂H⁺	Fluorine, protonated	¹A^'	C_s
843	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
844	ClFH⁺	Chlorine fluoride, F-protonated
845	FClH⁺	Chlorine fluoride, Cl-protonated
846	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
847	CH₂Br	bromomethyl radical	²A^'	C_s
848	CH₂Br	bromomethyl radical
849	CH₂F	fluoromethyl radical	²A	C_s
850	CH₂F⁺	fluoromethyl cation
851	CH₂Cl⁺	chloromethyl cation
852	CH₂Cl	chloromethyl radical	²A^'	C_s
853	CH₂Cl	chloromethyl radical	²B₁	C_2v
854	NH₂F	monofluoroamine	¹A^'	C_s
855	NH₂Cl	chloramine	¹A^'	C_s
856	CH₃F⁺	methyl fluoride cation
857	CD₃F	methylfluoride-d3	¹A₁	C_3v
858	CH₃F	Methyl fluoride	¹A₁	C_3v
859	CD₃Cl	methyl chloride d3	¹A₁	C_3v
860	CH₃Cl	Methyl chloride	¹A₁	C_3v
861	CH₃Cl⁺	Methyl chloride cation
862	SiH₃F	monofluorosilane	¹A₁	C_3v
863	SiH₃Cl	chlorosilane	¹A₁	C₁
864	CH₃Br	methyl bromide	¹A₁	C_3v
865	GeH₃F	monofluorogermane
866	GeH₃Cl	monochlorogermane
867	SiH₃Br	bromosilane	¹A₁	C_3v
868	NH₃Cl⁺	protonated monochloroammonia
869	CH₃ClH⁺	methyl chloride, protonated
870	NH₄Cl	Ammonium chloride
871	LiNe⁺	Lithium Neon cation
872	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
873	Ar₂	Argon diatomic	¹S_g	D_∞h
874	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
875	Li₃	Lithium trimer	²B₂	C_2v
876	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
877	C₃	carbon trimer	¹Σ_g	D_∞h
878	C₃	carbon trimer	¹A₁	C_2v
879	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
880	SiC₂	Silicon dicarbide
881	C₃H₃	cyclopropenyl radical	²A^'	C_s
882	C₃H₃^-	Propargyl anion	¹A^'	C_s
883	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
884	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
885	C₃H₄	cyclopropene	¹A₁	C_2v
886	CH₂CCH₂	allene	¹A₁	D_2d
887	CH₃CCH	propyne	¹A^'	C_3v
888	C₃H₅	Allyl radical	²A₂	C_2v
889	C₃H₅	Allyl radical	²A^"	C_s
890	C₃H₅⁺	Allyl cation	¹A₁	C_2v
891	CH₃CHCH	1-propenyl radical	²A^'	C_s
892	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
893	C₃H₆	Cyclopropane	¹A₁^'	D_3h
894	CH₂CHCH₃	Propene	¹A^'	C_s
895	C₃H₇	n-Propyl radical	²A^"	C₁
896	C₃H₇⁺	cyclopropane, protonated
897	CH₃CHCH₃	Isopropyl radical	²A	C₂
898	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
899	C₃H₈	Propane	¹A₁	C_2v
900	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
901	Si₃H₈	trisilane
902	LiCN	lithium cyanide	¹Σ	C*V LiCN
903	LiCN	lithium cyanide	¹A^'	C_s
904	LiCN	lithium cyanide	¹Σ	C*V LiNC
905	NaCN	Sodium Cyanide	¹Σ	C_∞v
906	NaCN	Sodium Cyanide	¹A	C_s
907	NaCN	Sodium Cyanide	¹Σ	C_∞v
908	KCN	Potassium cyanide	¹Σ	C_∞v
909	KCN	Potassium cyanide	¹Σ	C_∞v
910	KCN	Potassium cyanide	¹A^'	C_s
911	ZnCN	Zinc monocyanide	²Σ	C_∞v
912	ZnNC	Zinc isocyanide	²Σ	C_∞v
913	AlCN	Aluminum monocyanide
914	AlNC	Aluminum isocyanide
915	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
916	CNN	Diazocarbene
917	NCN	Cyanoimidogen	³Σ_g	D_∞h
918	NCN	Cyanoimidogen	¹Σ_g	D_∞h
919	N₃	azide radical	²Π_g	D_∞h
920	N₃^-	azide anion	¹Σ_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	²A^"	C_s
939	CH₃NC	methyl isocyanide	¹A₁	C_3v
940	CHNCH₂	2H-Azirine
941	CHNHCH	1H-Azirine
942	H₂CCNH	Ethenimine
943	H₂CNCH	methyleneaminomethylene
944	HCCNH₂	Ethynamine
945	HCNCH₂⁺	2H-Azirine cation
946	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
947	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
948	NH₂CNH⁺	cyanamide, cn protonated
949	NH₃CN⁺	cyanamide, amine protonated
950	CH₂CHNH	vinylazine	²A^"	CS cis
951	CH₂CHNH	vinylazine	²A^"	CS trans
952	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
953	NHCHNH₂	aminomethanimine	¹A	C₁
954	CH₂CHNH₂	aminoethene	¹A	C₁
955	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
956	CH₃CHNH	ethanimine	¹A^'	CS NH up
957	CH₃CHNH	ethanimine	¹A^'	CS NH down
958	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
959	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
960	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
961	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
962	CH₃CH₂NH₂	Ethylamine
963	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
964	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
965	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
966	Li₂O	dilithium oxide	¹Σ_g	D_∞h
967	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
968	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
969	Li₂S	dilithium sulfide	¹A₁	C_2v
970	Na₂O	disodium monoxide	¹Σ_g	Linear
971	Na₂O	disodium monoxide	¹A₁	C_2v
972	Na₂S	Sodium sulfide
973	Na₂S	Sodium sulfide
974	LiO₂	Lithium dioxide
975	NaO₂	Sodium superoxide
976	CCO	Dicarbon monoxide	³Σ	C_∞v
977	CCO	Dicarbon monoxide	¹Π	C_∞v
978	CNO^-	fulminate	¹Σ	C_∞v
979	NCO	isocyanato radical	²Π	C_∞v
980	NCO^-	cyanate	¹Σ	C_∞v
981	SCN	thiocyanato radical	²Π	C_∞v
982	SCN^-	thiocyanide anion	¹Σ	C_∞v
983	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
984	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
985	N₂O	Nitrous oxide	¹Σ	C_∞v
986	N₂O^-	Nitrous oxide anion	²A^'	C_s
987	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
988	NNS	Nitrogen sulfide	¹Σ	C_∞v
989	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
990	CO₂	Carbon dioxide	¹Σ_g	D_∞h
991	CO₂^-	Carbon dioxide anion	²A₁	C_2v
992	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
993	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
994	OCS	Carbonyl sulfide	¹Σ	C_∞v
995	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
996	CS₂	Carbon disulfide	¹Σ_g	D_∞h
997	CS₂^-	Carbon disulfide anion	²A₁	C_2v
998	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
999	TiO₂	Titanium dioxide	¹A₁	C_2v
1000	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1001	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1002	OCSe	Carbonyl selenide	¹Σ	C_∞v
1003	SCSe	Carbon sulfide selenide
1004	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1005	CSe₂	Carbon diselenide	¹A₁	D_∞h
1006	NO₂	Nitrogen dioxide	²A₁	C_2v
1007	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1008	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1009	NSO	sulfinyl amidogen
1010	PO₂	Phosphorus dioxide	²A₁	C_2v
1011	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1012	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1013	SNO	Nitrogen oxide sulfide
1014	AsO₂	Aresenic dioxide	²A₁	C_2v
1015	O₃	Ozone	¹A₁	C_s
1016	O₃^-	Ozone anion	²B₁	C_2v
1017	SO₂	Sulfur dioxide	¹A₁	C_2v
1018	SO₂^-	Sulfur dioxide anion	²B₁	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	CH₂CHO	Vinyloxy radical	²A^"	C_s
1071	CH₂COH⁺	ketene, protonated
1072	CH₃CO	Acetyl radical	²A^'	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	CH₂OOH	CH2OOH radical	²A	C₁
1085	CH₃OO	methylperoxy radical	²A^"	C_s
1086	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1087	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1088	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1089	C₂H₄O⁺	ethylene oxide cation
1090	CH₂CHOH	ethenol	¹A^'	C_s
1091	CH₃CHO	Acetaldehyde	¹A^'	C_s
1092	CH₃CHO⁺	acetaldehyde cation
1093	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1094	C₂H₄S	Thiirane	¹A₁	C_2v
1095	CH₂CHSH	Ethenethiol
1096	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1097	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1098	NH₂CHOH⁺	Formamide, O-protonated
1099	CH₂(OH)₂	methanediol	¹A	C₂
1100	CH₃OOH	Methyl peroxide	¹A	C₁
1101	CH₃SSH	Hydrogen methyl disulfide
1102	HSCH₂SH	Methanedithiol
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	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1107	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1108	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1109	CH₃OCH₂	methoxymethyl radical	²A	C₁
1110	NH₂CH₂OH	aminomethanol
1111	CH₃CH₂OH	Ethanol	¹A^'	C_s
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	CuF₂	Copper difluoride	²Π_g	D_∞h
1118	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1119	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1120	FCN	Cyanogen fluoride	¹Σ	C_∞v
1121	BrCN	Cyanogen bromide	¹Σ	C_∞v
1122	FBO	Boron monofluoride monoxide
1123	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1124	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1125	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1126	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1127	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1128	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1129	BeBr₂	Beryllium bromide
1130	CaBr₂	Calcium dibromide
1131	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1132	FCO	Carbonyl fluoride	²A^'	C_s
1133	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1134	ClCO	carbonyl monochloride	²A^'	C_s
1135	BF₂	Boron difluoride radical	²A₁	C_2v
1136	FNO	Nitrosyl fluoride	¹A^'	C_s
1137	ClNO	Nitrosyl chloride	¹A^'	C_s
1138	FNS	Thionitrosyl fluoride	¹A^'	C_s
1139	FSN	Thiazyl fluoride	¹A^'	C_s
1140	OPCl	Phosphorus oxychloride
1141	BrNO	Nitrosyl bromide	¹A^'	C_s
1142	CF₂	Difluoromethylene	¹A₁	D_∞h
1143	CF₂	Difluoromethylene	³B₁	C_2v
1144	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1145	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1146	CFCl	chlorofluoromethylene	¹A^'	C_s
1147	SiF₂	Silicon difluoride	¹A₁	C_2v
1148	SiF₂	Silicon difluoride	³B₁	C_2v
1149	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1150	CCl₂	dichloromethylene	¹A₁	C_2v
1151	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1152	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1153	GeF₂	Germanium difluoride	¹A₁	C_2v
1154	GeCl₂	Germanium dichloride	¹A₁	C_2v
1155	CBr₂	dibromomethylene	¹A₁	C_2v
1156	CBr₂	dibromomethylene	³B₁	C_2v
1157	FOO⁺	Fluorine dioxide cation
1158	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1159	OClO	Chlorine dioxide	²B₁	D_∞h
1160	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1161	ClSO	Sulfur chloride oxide	²A^"	C_s
1162	BrOO	Bromine dioxide
1163	OBrO	Bromine dioxide radical	²B₁	C_2v
1164	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1165	PF₂	Phosphorus difluoride
1166	PF₂⁺	Phosphorus difluoride cation
1167	FClO	chlorosyl fluoride	¹A^'	C_s
1168	ClOF	Chlorine hypofluorite	¹A^'	C_s
1169	SF₂	sulfur difluoride	¹A₁	C_2v
1170	SF₂^-	sulfur difluoride anion	²A^'	C_s
1171	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1172	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1173	SCl₂	Sulfur dichloride	¹A₁	C_2v
1174	SeF₂	Selenium difluoride
1175	BrOCl	Bromine hypochlorite	¹A^'	C_s
1176	SeCl₂	Selenium Dichloride
1177	SBr₂	Sulfur dibromide
1178	SeBr₂	Selenium dibromide
1179	BrOBr	Bromine oxide	¹A₁	C_2v
1180	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1181	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1182	Br₃^-	tribromide anion
1183	SFCl	Sulfur chloride fluoride
1184	HCCF	Fluoroacetylene	¹Σ	C_∞v
1185	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1186	HCCCl	Chloroacetylene	¹Σ	C_∞v
1187	HCCBr	bromoacetylene	¹Σ	C_∞v
1188	HFCO	formyl fluoride	¹A^'	C_s
1189	HFCO⁺	formyl fluoride cation	²A^'	C_s
1190	COHCl	Formyl chloride	¹A^'	C_s
1191	COHBr	Formyl bromide	¹A^'	C_s
1192	CHCl₂	dichloromethyl radical	²B₁	C_2v
1193	CHCl₂	dichloromethyl radical	²A^'	C_s
1194	CHF₂	difluoromethyl radical	²A	C_s
1195	CHF₂⁺	difluoromethyl cation
1196	CHFCl	Chlorofluoromethyl radical
1197	CHFCl⁺	Chlorofluoromethyl cation
1198	CHCl₂⁺	dichloromethyl cation
1199	CHBr₂	dibromomethyl radical
1200	HOClO	Chlorous acid	¹A	C₁
1201	HOClO	Chlorous acid	¹A^'	C_s
1202	NHF₂	difluoramine
1203	NHCl₂	dichloroamine
1204	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1205	CH₂FCl	fluorochloromethane	¹A^'	C_s
1206	SiH₂F₂	difluorosilane
1207	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1208	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1209	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1210	CH₂Br₂	dibromomethane	¹A₁	C_2v
1211	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1212	CH₃MgBr	Methyl Magnesium Bromide
1213	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1214	C₂H₃Br	vinyl bromide	¹A^'	C_s
1215	CH₂FOH	fluoromethanol
1216	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1217	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1218	CHClCH₃	1-chloroethyl radical	²A	C₁
1219	C₂H₅F	fluoroethane	¹A^'	C_s
1220	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1221	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1222	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1223	C₄	Carbon tetramer	³Σ_g	D_∞h
1224	C₄	Carbon tetramer
1225	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1226	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1227	C₄H₂	Diacetylene	¹A_G	C_∞v
1228	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1229	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1230	C₄H₄	cyclobutadiene	¹A_g	D_2h
1231	C₄H₄	Tetrahedrane
1232	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1233	C₄H₆	1-Methylcyclopropene	¹A	C₁
1234	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1235	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1236	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1237	C₄H₈	methylcyclopropane	¹A^'	C_s
1238	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1239	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1240	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1241	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1242	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1243	Li₃N	trilithium nitride	¹A^'	D_3h
1244	Li₃N	trilithium nitride	¹A₁	C_3v
1245	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1246	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1247	As₄	Arsenic tetramer	¹A₁	T_d
1248	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1249	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1250	HCCCN⁺	Cyanoacetylene cation
1251	H₂CNCN	cyanamide, methylene
1252	HNCCNH	Ethenediimine
1253	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1254	CH₃N₃	methyl azide	¹A^'	C_s
1255	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1256	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1257	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1258	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1259	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1260	CH₅N₃	Guanidine	¹A	C₁
1261	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1262	H₂NCHCHNH₂	diaminoethylene
1263	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1264	CH₆N₃⁺	guanidinium	¹A₁	D₃
1265	CH₇N₃	triaminomethane
1266	C₄H₈	cyclobutane	¹A₁	D_2d
1267	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1268	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1269	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1270	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1271	N(SiH₃)₃	trisilylamine
1272	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1273	(CH₃)₃NH⁺	protonated trimethyl amine
1274	K₂O₂	dipotassium dioxide
1275	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1276	ONNO	NO dimer	¹A_g	trans C2H
1277	ONNO	NO dimer	¹A₁	cis C2V
1278	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1279	CO₃^--	carbonate	¹A₁^'	D_3h
1280	CS₃^--	Carbonotrithioate
1281	NO₃	Nitrogen trioxide	²B₂	one long, two short
1282	NO₃^-	nitrate anion	¹A₁^'	D_3h
1283	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1284	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1285	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1286	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1287	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1288	SO₃^--	Sulfate dianion
1289	SeO₃	selenium trioxide	¹A₁^'	D_3h
1290	S₄	Sulfur tetramer
1291	S₄	Sulfur tetramer
1292	S₄	Sulfur tetramer
1293	HCO₃^-	bicarbonate anion
1294	HNO₃	Nitric acid	¹A^'	C_s
1295	HSO₃	Hydroxysulfonyl radical	²A	C₁
1296	NH₂NO₂	nitramide	¹A^'	C_s
1297	C₃H₂O	Propadienal
1298	C₃H₂O	Propadienal
1299	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1300	H₂CO₃	Carbonic acid	¹A₁	C_2v
1301	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1302	H₂SO₃	Sulfurous acid	¹A^'	C_s
1303	CH₃NCO	methylisocyante
1304	HOCH₂CN	cyanomethanol
1305	CH₃COO^-	acetate anion	¹A^'	eclipsed
1306	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1307	NH₂COOH	Carbamic acid	¹A^'	C_s
1308	NH₂COOH	Carbamic acid	¹A	C₁
1309	H₃BO₃	Boric acid	¹A^'	C_3h
1310	H₃AlO₃	Aluminum hydroxide
1311	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1312	C₃H₄O	allenol	¹A^'	C_s
1313	CH₂CHCHO	Acrolein	¹A^'	C_s
1314	CH₂CHCHO	Acrolein
1315	NH₂CONH₂	Urea	¹A	C₂
1316	NH₂CONH₂	Urea	¹A₁	C_2v
1317	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1318	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1319	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1320	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1321	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1322	CH₂C(OH)NH₂	1-amino vinyl alchohol
1323	CH₃C(OH)=NH	Ethaninidic acid
1324	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1325	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1326	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1327	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1328	CH₃CSNH₂	Ethanethioamide
1329	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1330	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1331	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1332	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1333	C₃H₅OH	Cyclopropanol	¹A	C₁
1334	C₃H₆O	2-Propen-1-ol	¹A	C₁
1335	C₃H₆O	Acetone enol	¹A^'	C_s
1336	C₃H₆O	Oxetane	¹A₁	C_2v
1337	C₃H₆O	Oxetane	¹A^'	C_s
1338	CH₃CH₂CHO	Propanal	¹A^'	C_s
1339	CH₃COCH₃^-	acetone anion	²A^'	C_s
1340	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1341	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1342	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1343	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1344	C₃H₇OH	1-Propanol	¹A^'	C_s
1345	C₃H₇OH	1-Propanol
1346	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1347	Li₂F₂	Lithium fluoride dimer
1348	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1349	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1350	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1351	FNO₂	Nitryl fluoride	¹A₁	C_2v
1352	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1353	ClONO	chlorine nitrite	¹A^'	CS cis
1354	BrONO	Bromine nitrite	¹A^'	CS trans
1355	CF₂O	Carbonic difluoride	¹A₁	C_2v
1356	CF₂O⁺	Carbonic difluoride cation
1357	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1358	Cl₂CS	Thiophosgene	¹A₁	C_2v
1359	COBr₂	Carbonic dibromide	¹A₁	C_2v
1360	BF₃	Borane, trifluoro-	¹A^'	D_3h
1361	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1362	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1363	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1364	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1365	BF₃⁺	boron trifluoride cation
1366	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1367	BClF₂	Chlorodifluoroborane
1368	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1369	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1370	BCl₃⁺	Boron Trichloride cation
1371	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1372	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1373	BBr₃	Boron tribromide	¹A₁^'	D_3h
1374	ClO₃^-	chlorate anion	¹A₁	C_3v
1375	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1376	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1377	CF₂Cl	difluorochloromethyl radical
1378	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1379	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1380	CFCl₂	dichlorofluoromethyl radical
1381	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1382	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1383	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1384	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1385	CBr₃	tribromomethyl radical
1386	FOOF	Perfluoroperoxide	¹A	C₂
1387	ClO₂F	Chloryl fluoride	¹A^'	C_s
1388	F₂SO	Thionyl Fluoride	¹A^'	C_s
1389	ClOOCl	Dichlorine dioxide	¹A	C₂
1390	FSSF	Difluorodisulfane	¹A	C₂
1391	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1392	SSCl₂	Thiothionyl chloride
1393	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1394	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1395	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1396	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1397	NCl₃	nitrogen trichloride	¹A₁	C_3v
1398	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1399	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1400	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1401	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1402	ClSSCl	Disulfur dichloride	¹A	C₂
1403	SF₃	Sulfur trifluoride	²A^'	C_s
1404	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1405	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1406	BrF₃	Bromine trifluoride	¹A₁	C_2v
1407	HClO₃	Chloric Acid	¹A^'	C_s
1408	HClO₃	Chloric Acid	¹A	C₁
1409	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1410	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1411	SiHF₃	trifluorosilane
1412	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1413	CDCl₃	trichloromethane-d	¹A₁	C_3v
1414	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1415	CHFClBr	fluorochlorobromomethane	¹A	C₁
1416	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1417	CHBr₂F	dibromofluoromethane
1418	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1419	CHBr₃	bromoform	¹A₁	C_3v
1420	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1421	AsF₃H⁺	Arsenic trifluoride, protonated
1422	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1423	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1424	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1425	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1426	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1427	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1428	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1429	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1430	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1431	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1432	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1433	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1434	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1435	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1436	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1437	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1438	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1439	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1440	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1441	CH₂CHCH₂F	Allyl Fluoride
1442	CH₂CHCH₂F	Allyl Fluoride
1443	CH₃CHCHF	trans-1-Fluoro-1-propene
1444	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1445	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1446	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1447	CH₂FCH₂OH	2-fluoroethanol
1448	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1449	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1450	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1451	CH₂FCH₂CH₃	1-Fluoropropane
1452	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1453	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1454	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1455	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1456	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1457	B₅H₉	pentaborane9
1458	C₅H₄	pentatetraene
1459	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1460	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1461	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1462	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1463	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1464	C₅H₆	Propellane	¹A₁	D_3h
1465	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1466	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1467	C₅H₈	1,4-Pentadiene	¹A	C₂
1468	C₅H₈	1-pentyne	¹A^'	C_s
1469	C₅H₈	Bicyclo[1.1.1]pentane
1470	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1471	C₅H₈	Cyclopentene	¹A^'	C_s
1472	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1473	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1474	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1475	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1476	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1477	C₃H₂N₂	Malononitrile	¹A₁	C_s
1478	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1479	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1480	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1481	C₄H₄N	pyrrolide radical	²A₂	C_2v
1482	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1483	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1484	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1485	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1486	C₄H₅N	Pyrrole	¹A₁	C_2v
1487	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1488	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1489	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1490	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1491	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1492	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1493	C₄H₉N	Pyrrolidine	¹A^'	C_s
1494	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1495	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1496	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1497	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1498	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1499	B₂O₃	diboron trioxide
1500	B₂O₃	diboron trioxide
1501	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1502	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1503	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1504	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1505	PO₄^---	phosphate	¹A₁	T_d
1506	SO₄^--	sulfate	¹A₁	T_d
1507	HOONO₂	peroxy nitric acid	¹A	C₁
1508	HSO₄^-	bisulfate anion	¹A^'	C_s
1509	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1510	CHOCOOH	oxo acetic acid	¹A^'	C_s
1511	CHOOCHO	diformyl ether
1512	H₂SeO₄	Selenic acid	¹A	C₂
1513	C₃H₃NO	Isoxazole	¹A^'	C_s
1514	C₃H₃NO	Oxazole	¹A^'	C_s
1515	C₃H₃NS	Thiazole
1516	H₃PO₄	Phosphoric Acid	¹A	C₃
1517	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1518	C₄H₄Se	selenophene
1519	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1520	C₃H₄O₂	propanedial	¹A	C₁
1521	C₃H₄O₂	propenalol	¹A^'	C_s
1522	HOCHCCHOH	allenediol	¹A	C₂
1523	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1524	C₂H₄O₃	trioxolane124	¹A	C₂
1525	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1526	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1527	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1528	H₂NCH₂COOH	Glycine	¹A^'	C_s
1529	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1530	C₄H₆O	cis-2-butenal	¹A	C_s
1531	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1532	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1533	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1534	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1535	CH₂CHSCHCH₂	Divinyl sulfide
1536	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1537	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1538	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1539	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1540	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1541	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1542	C₃H₇NO	dimethylformamide	¹A^'	C_s
1543	C₄H₈O	Cyclobutanol	¹A^'	C₁
1544	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1545	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1546	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1547	C₄H₁₀O	1-Butanol	¹A^'	C_s
1548	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1549	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1550	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1551	C₄H₉SH	1-Butanethiol
1552	ClONO₂	Chlorine nitrate	¹A^'	C_s
1553	BrONO₂	Bromine nitrate	¹A^'	C_s
1554	ClO₄^-	perchlorate anion	¹A₁	T_d
1555	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1556	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1557	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1558	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1559	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1560	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1561	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1562	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1563	CBrCl₂F	bromodichlorofluoromethane
1564	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1565	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1566	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1567	CBr₂ClF	dibromochlorofluoromethane
1568	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1569	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1570	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1571	CBr₄	Carbon tetrabromide	¹A₁	T_d
1572	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1573	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1574	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1575	SeF₄	Selenium tetrafluoride
1576	SCl₄	Sulfur tetrachloride
1577	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1578	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1579	HClO₄	perchloric acid	¹A	C_s
1580	CF₃OH	trifluoromethanol	¹A^'	C_s
1581	CH₂ClCCCl	1,3-dichloropropyne
1582	CHCl₂CCH	3,3-dichloropropyne
1583	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1584	CHCl₂CHO	dichloroacetaldehyde
1585	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1586	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1587	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1588	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1589	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1590	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1591	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1592	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1593	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1594	CH₂FCH₂CH₂F	1,3-difluoropropane
1595	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1596	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1597	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1598	C₂H₂N₂O	Furazan
1599	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1600	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1601	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1602	C₆H₄	Benzyne	¹A₁	C_2v
1603	C₆H₅^-	phenyl anion	¹A₁	C_2v
1604	C₆H₆	Prismane
1605	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1606	C₆H₆	Benzvalene	¹A₁	C_2v
1607	C₆H₆	Dewar Benzene
1608	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1609	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1610	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1611	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1612	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1613	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1614	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1615	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1616	C₆H₁₀	cyclohexene	¹A	C₂
1617	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1618	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1619	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1620	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1621	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1622	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1623	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1624	C₆H₁₂	Cyclohexane	¹A	twist boat
1625	C₆H₁₂	hex-1-ene	¹A^'	C_s
1626	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1627	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1628	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1629	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1630	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1631	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1632	B₃N₃H₆	borazine	¹A₁^'	D_3h
1633	C₆H₆	Fulvene	¹A₁	C_2v
1634	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1635	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1636	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1637	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1638	C₂O₄^--	oxalate anion	¹A₁	D_2d
1639	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1640	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1641	C₃H₂O₃	vinylene carbonate
1642	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1643	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1644	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1645	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1646	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1647	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1648	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1649	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1650	C₅H₆O	2H-Pyran
1651	C₅H₆O	2-methylfuran	¹A^'	C_s
1652	C₅H₆O	3-Methylfuran	¹A^'	C_s
1653	C₅H₆O	Pentadienal
1654	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1655	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1656	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1657	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1658	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1659	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1660	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1661	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1662	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1663	C₃H₇ONO	Propyl nitrite	¹A	C₁
1664	C₅H₈O	Cyclopentanone	¹A	C₂
1665	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1666	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1667	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1668	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1669	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1670	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1671	C₅H₁₀O	Pentanal	¹A^'	C₁
1672	C₄F₂	difluorobutadiyne
1673	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1674	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1675	C₂ClF₃	Ethene, chlorotrifluoro-
1676	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1677	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1678	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1679	C₂Br₄	tetrabromoethene
1680	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1681	SiF₅^-	silicon pentafluoride anion
1682	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1683	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1684	SF₅	Sulfur pentafluoride	²A₁	C_4v
1685	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1686	BrF₅	bromine pentafluoride	¹A₁	C_4v
1687	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1688	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1689	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1690	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1691	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1692	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1693	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1694	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1695	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1696	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1697	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1698	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1699	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1700	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1701	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1702	C₄H₈O₂	Butanoic acid	¹A	C₁
1703	C₆H₅CH₂	benzyl radical	²B₁	C_s
1704	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1705	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1706	C₆H₅CH₃	toluene	¹A^'	C_s
1707	C₇H₈	Norbornadiene	¹A₁	C_2v
1708	C₇H₁₂	Norbornane	¹A₁	C_2v
1709	C₇H₁₄	cycloheptane	¹A	C₂
1710	C₇H₁₆	2-methylhexane	¹A	C₁
1711	C₇H₁₆	heptane	¹A₁	C_2v
1712	CH(CN)₃	tricyanomethane
1713	HN=C=C(CN)₂	Dicyanoketenimine
1714	C₆H₁₃N	cyclohexanamine	¹A	C₁
1715	C₆H₁₅N	triethylamine	¹A	C₃
1716	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1717	C₅H₄O₂	furfural	¹A^'	OCCO cis
1718	C₅H₄O₂	furfural	¹A^'	OCCO trans
1719	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1720	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1721	C₅H₈O₂	Acetylacetone	¹A	C₂
1722	C₇H₁₀	Norbornene
1723	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1724	C₆H₁₂O	Oxepane
1725	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1726	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1727	F₂CCCF₂	tetrafluoroallene
1728	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1729	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1730	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1731	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1732	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1733	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1734	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1735	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1736	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1737	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1738	C₈H₆	Calicene	¹A₁	C_2v
1739	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1740	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1741	C₈H₆	Pentalene	¹A_g	C_2h
1742	C₈H₈	cubane	¹A_1G	O_h
1743	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1744	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1745	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1746	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1747	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1748	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1749	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1750	S₄N₄	Tetrasulfur tetranitride
1751	S₈	Octasulfur	¹A₁	D_4d
1752	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1753	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1754	C₆H₅OCH₃	Anisole	¹A^'	C_s
1755	C₅H₉NO₂	Proline	¹A	C₁
1756	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1757	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1758	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1759	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1760	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1761	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1762	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1763	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1764	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1765	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1766	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1767	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1768	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1769	C₆H₄Cl₂	1,4-dichlorobenzene
1770	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1771	C₉H₈	Indene	¹A^'	C_s
1772	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1773	C₉H₂₀	Nonane	¹A₁	C_2v
1774	C(CN)₄	tetracyanomethane	¹A₁	T_d
1775	C₅H₄N₄	purine	¹A	C_s
1776	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1777	C₆H₅COOH	benzoic acid	¹A^'	C_s
1778	CH₃COC₆H₅	acetophenone	¹A	C₁
1779	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1780	C₃F₆	hexafluoropropene
1781	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1782	C₈H₁₈O	1-Octanol
1783	C₁₀H₈	Azulene	¹A₁	C_2v
1784	C₁₀H₈	naphthalene	¹A_g	D_2h
1785	C₁₀H₁₀	bullvalene
1786	C₁₀H₁₆	adamantane	¹A₁	T_d
1787	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1788	C₁₀H₂₂	Decane	¹A_G	C_2h
1789	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1790	C₄F₆	perfluorobutadiene	¹A	C₂
1791	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1792	C₃F₈	perfluoropropane	¹A₁	C_2v
1793	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1794	C₁₂H₈	biphenylene	¹A_g	D_2h
1795	C₁₂H₁₀	Heptalene	¹A	C₂
1796	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1797	S₂F₁₀	disulphur decafluoride
1798	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1799	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1800	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1801	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	CuH	Copper monohydride	cuh
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	AlH	aluminum monohydride	alh
8	BH₂	boron dihydride	bh2
9	AlH₂	aluminum dihydride	alh2
10	Ti^-	Titanium atom anion	ti-
11	Ti⁺	Titanium atom cation	ti+
12	Sn	Tin atom	sn
13	Sn⁺	Tin cation	sn+
14	SiH₂	silicon dihydride	sih2
15	SiH₄⁺	Silane cation	sih4+
16	SnH₄	Stannane	snh4
17	Sb	Antimony atom	sb
18	NH	Imidogen	nh
19	SbH	Antimony monohydride	sbh
20	ND₂	Amidogen-d2	nd2
21	PH₂	Phosphino radical	ph2
22	ND₃	Ammonia-d3	nd3
23	SbH₃	Stibine	sbh3
24	Cr	Chromium atom	cr
25	Te	Tellurium atom	te
26	Te⁺	Tellurium atom cation	te+
27	DO	Hydroxyl-d	od
28	DS	Mercapto-d	ds
29	TeH	Telluryl radical	teh
30	D₂O	Deuterium oxide	d2o
31	D₂S	Hydrogen sulfide-d2	d2s
32	H₂Te	Hydrogen Telluride	h2te
33	Mn	Manganese atom	mn
34	I	Iodine atom	iodine
35	I^-	Iodine atom anion	iodine-
36	I⁺	Iodine atom cation	iodine+
37	DCl	Hydrochloric acid-d	dcl
38	HI	Hydrogen iodide	hi
39	HI⁺	Hydrogen iodide cation	hi+
40	H₂I⁺	Iodonium	h2i+
41	Fe	Iron atom	fe
42	Xe	Xenon atom	xe
43	XeH⁺	Xenon, protonated	xeh+
44	Co	Cobalt atom	cobalt
45	Ni	Nickel atom	ni
46	Cu₂	Copper diatomic	cu2
47	Al₂	Aluminum diatomic	al2
48	CH₃SiH₃	methyl silane	ch3sih3
49	CP	Carbon monophosphide	cp
50	SiN	Silicon nitride	sin
51	TiN	Titanium mononitride	tin
52	SbN	Antimony nitride	sbn
53	HCP	Phosphaethyne	hcp
54	HPO	Hydrogen phosphorus oxide	hpo
55	P₂H₄	Diphosphine	p2h4
56	CH₃PH₂	Methyl phosphine	ch3ph2
57	LiO^-	lithium oxide anion	lio-
58	NaO^-	sodium oxide anion	nao-
59	CuO	Copper Monoxide	cuo
60	BeS	beryllium sulfide	bes
61	MgO	magnesium oxide	mgo
62	MgO^-	magnesium oxide anion	mgo-
63	MgS	magnesium sulfide	mgs
64	AlO	Aluminum monoxide	alo
65	BS	boron sulfide	bs
66	AlS	Aluminum sulfide	als
67	TeO	Tellurium monoxide	teo
68	Te₂	Tellurium diatomic	te2
69	NaOH	sodium hydroxide	naoh
70	MgOH	magnesium hydroxide	mgoh
71	CH₃O	Methoxy radical	ch3o
72	CH₃S	thiomethoxy	ch3s
73	H₂ONH₃	Water Ammonia Dimer	h2onh3
74	LiI	Lithium Iodide	lii
75	NaI	Sodium Iodide	nai
76	KI	Potassium Iodide	ki
77	BeF	Beryllium monofluoride	bef
78	BeCl	beryllium monochloride	becl
79	MgF	Magnesium monofluoride	mgf
80	MgCl	magnesium monochloride	mgcl
81	ZnF^-	Zinc monofluoride anion	znf-
82	ZnF⁺	Zinc monofluoride cation	znf+
83	BCl	boron monochloride	bcl
84	AlI	Aluminum monoiodide	ali
85	CCl	carbon monochloride	ccl
86	NF	nitrogen fluoride	nf
87	PF	phosphorus monofluoride	pf
88	PCl	phosphorus chloride	pcl
89	SbF	Antimony monofluoride	sbf
90	SbCl	Antimony monochloride	sbcl
91	IO	Iodine monoxide	io
92	IF	Iodine monofluoride	if
93	ICl	Iodine monochloride	icl
94	IBr	Iodine monobromide	ibr
95	I₂	Iodine diatomic	i2
96	I₂⁺	Iodine diatomic cation	i2+
97	DOCl	Hypochlorous acid-d	docl
98	HOI	Hypoiodous acid	hoi
99	FHF	Hydrogen difluoride	fhf
100	H₂F₂	Hydrogen fluoride dimer	h2f2
101	CH₃I	methyl iodide	ch3i
102	SiH₃I	Silyl Iodide	sih3i
103	Ne₂	Neon diatomic	ne2
104	C₃H₃	Propargyl radical	propargyl
105	CuCN	Copper cyanide	cucn
106	HCNN	diazomethyl radical	hcnn
107	C₂H₅N	Aziridine	c2h5n
108	NH₂BHNH₂	diaminoborane	nh2bhnh2
109	CH₃NHCH₃	Dimethylamine	ch3nhch3
110	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
111	BO₂	Boron dioxide	bo2
112	SiO₂	silicon dioxide	sio2
113	SCTe	Carbon sulfide Telluride	scte
114	O₃⁺	Ozone cation	o3+
115	SO₂⁺	Sulfur dioxide cation	so2+
116	TeO₂	Tellurium Dioxide	teo2
117	CS₂H⁺	Carbon disulfide, protonated	cs2h+
118	HNNO	nitrosoazane	hnno
119	CH₃CO^-	Acetyl anion	ch3co-
120	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
121	H₂OH₂CO	water formaldehyde dimer	h2oh2co
122	CH₃OCH₃	Dimethyl ether	meome
123	CH₃OHH₂O	methanol water dimer	ch3ohh2o
124	H₂OCH₃OH	water methanol dimer	h2och3oh
125	ClCN	chlorocyanogen	clcn
126	ICN	Cyanogen iodide	icn
127	INO	Nitrosyl iodide	ino
128	SiCl₂	Dichlorosilylene	sicl2
129	FOO	Dioxygen monofluoride radical	foo
130	ClOO	chloroperoxy radical	cloo
131	OClO⁺	Chlorine dioxide cation	oclo+
132	ClS₂	Sulfur chloride	cls2
133	NF₂	Difluoroamino radical	nf2
134	F₂O	Difluorine monoxide	f2o
135	Cl₂O	Dichlorine monoxide	cl2o
136	I₃^-	triiodide	i3-
137	BHF₂	Difluoroborane	bhf2
138	BHCl₂	Borane, dichloro-	bhcl2
139	CH₂FI	fluoroiodomethane	ch2fi
140	CH₂ClI	chloroiodomethane	ch2cli
141	CH₂BrI	bromoiodomethane	ch2bri
142	CH₂I₂	Diiodomethane	ch2i2
143	CH₂CHF⁺	fluoroethene cation	ch2chf+
144	C₂H₃Cl	Ethene, chloro-	ch2chcl
145	C₂H₃I	Vinyl iodide	c2h3i
146	CH₃CH₂Cl	Ethyl chloride	c2h5cl
147	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
148	C₂H₅I	Ethyl iodide	c2h5i
149	XeF₂	Xenon difluoride	xef2
150	C₄H₆	Cyclobutene	c822355
151	C₄H₆	Methylenecyclopropane	c6142730
152	CH₂CCHCH₃	1,2-Butadiene	butad12
153	CH₃CCCH₃	2-Butyne	c503173
154	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
155	B(CH₃)₃	trimethylborane	bme3
156	Al(CH₃)₃	trimethyl aluminum	tma
157	C(CH₃)₃	Tert-butyl radical	tbutyl
158	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
159	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
160	CH₃CH(CH₃)CH₃	Isobutane	isobutane
161	SiH(CH₃)₃	trimethylsilane	trimsi
162	P₄	Phosphorus tetramer	p4
163	C₃H₃N	acrylonitrile	ch2chcn
164	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
165	C₃H₇N	Cyclopropylamine	cpram
166	C₃H₇N	Azetidine	azet
167	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
168	N(CH₃)₃	Trimethylamine	trimeam
169	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
170	Li₂O₂	dilithium dioxide	li2o2
171	Na₂O₂	disodium dioxide	na2o2
172	B₂O₂	Diboron dioxide	b2o2
173	CO₃	Carbon trioxide	co3
174	SO₃⁺	Sulfur trioxide cation	so3+
175	TeO₃	Tellurium trioxide	teo3
176	C₂H₂CO	cyclopropenone	c2h2co
177	HCCCHO	2-propynal	hcccho
178	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
179	H₂CS₃	thiocarbonic acid	h2cs3
180	C₂H₃NO	Nitrosoethylene	c2h3no
181	CH₃ONO	Methyl nitrite	ch3ono
182	C₃H₄O	2-Propyn-1-ol	c107197
183	C₃H₄O	Cyclopropanone	cpone
184	C₃H₄O	Methylketene	c6004440
185	NH₂CONH₂⁺	Urea cation	urea+
186	NH₂CSNH₂	Thiourea	thiourea
187	CH₃COOH	Acetic acid	ch3cooh
188	CH₃OCHO	methyl formate	ch3ocho
189	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
190	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
191	HCOOHH₂O	Formic acid water dimer	hcoohh2o
192	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
193	CH₃CONH₂	Acetamide	acetamide
194	C₃H₆O	Propylene oxide	prox
195	CH₃COCH₃	Acetone	acetone
196	C₃H₆S	Thietane	thietane
197	C₃H₆S	Thiirane, methyl-	methiirane
198	C₂H₆O₂	1,2-Ethanediol	ethdiol
199	CH₃SOCH₃	Dimethyl sulfoxide	dmso
200	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
201	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
202	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
203	C₃H₇SH	1-Propanethiol	prsh
204	CH₃CHSHCH₃	2-Propanethiol	isoprsh
205	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
206	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
207	Na₂F₂	Sodium Fluoride Dimer	na2f2
208	Na₂Cl₂	Disodium dichloride	na2cl2
209	ClNO₂	Nitryl chloride	clno2
210	N₂F₂	(Z)-Difluorodiazene	n2f2_z
211	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
212	CCl₂O	Phosgene	cl2co
213	AlF₂Cl	Aluminum chloride difluoride	alclf2
214	AlFCl₂	Aluminum dichloride fluoride	alcl2f
215	AlCl₃	Aluminum trichloride	alcl3
216	AlBr₃	Aluminum Bromide	albr3
217	ClO₃	Chlorine trioxide	clo3
218	BrO₃^-	Bromate anion	bro3-
219	CF₃	Trifluoromethyl radical	cf3
220	CCl₃	Trichloromethyl radical	ccl3
221	SOCl₂	thionyl chloride	socl2
222	SeOCl₂	selenium oxychloride	seocl2
223	PF₃	Phosphorus trifluoride	pf3
224	PCl₃	Phosphorus trichloride	pcl3
225	SbF₃	Antimony Trifluoride	sbf3
226	SbCl₃	Antimony Trichloride	sbcl3
227	AsBr₃	Arsenic tribromide	asbr3
228	NI₃	Nitrogen triiodide	ni3
229	PI₃	Phosphorus triiodide	pi3
230	IF₃	iodone trifluoride	if3
231	CHCl₃	Chloroform	chcl3
232	SiHCl₃	Trichlorosilane	sihcl3
233	CHF₂I	difluoroiodomethane	chf2i
234	CHFClI	fluorochloroiodomethane	chfcli
235	CHCl₂I	dichloroiodomethane	chcl2i
236	CHI₃	Iodoform	chi3
237	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
238	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
239	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
240	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
241	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
242	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
243	CH₃COF	Acetyl fluoride	ch3cof
244	CH₃COCl	Acetyl Chloride	ch3cocl
245	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
246	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
247	CH₂CFCH₃	2-fluoropropene	2fpro
248	CH₃CHBrCH₃	i-propyl bromide	iprbr
249	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
250	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
251	C₅H₆	3-Penten-1-yne, (E)-	c2004695
252	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
253	C₅H₇	1,3-pentadienyl radical	pdyl
254	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
255	C₅H₈	1,2-Pentadiene	c591957
256	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
257	C₅H₈	1,3-Pentadiene, (E)-	c2004708
258	C₅H₈	2,3-Pentadiene	c591968
259	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
260	C₅H₁₀	1-Butene, 2-methyl-	c563462
261	C₅H₁₀	2-Butene, 2-methyl-	c513359
262	C₅H₁₀	2-Pentene, (E)-	c646048
263	C₅H₁₀	2-Pentene, (Z)-	c627203
264	C₅H₁₀	Cyclopentane	c287923
265	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
266	C₅H₁₂	Butane, 2-methyl-	buta2
267	C₅H₁₂	Pentane	pentane
268	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
269	C₂H₃N₃	1H-1,2,4-Triazole	c288880
270	C₃H₄N₂	1H-Pyrazole	1hpyraz
271	C₄H₅N	(E)-2-Butenenitrile	c627269
272	C₄H₅N	(Z)-2-Butenenitrile	c1190767
273	C₄H₅N	2H-pyrrole	pyrrole2
274	C₄H₅N	3H-pyrrole	pyrrole3
275	C₄H₅N	Cyclopropanecarbonitrile	c5500210
276	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
277	C₃H₆N₂	3-Aminopropionitrile	c151188
278	C₅H₈	Spiropentane	c157404
279	C₄H₉N	Cyclobutylamine	cbam
280	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
281	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
282	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
283	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
284	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
285	H₂SO₄	Sulfuric acid	h2so4
286	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
287	CH₃NO₃	Methyl nitrate	ch3no3
288	C₄H₄O	Furan	furan
289	C₄H₄O⁺	Furan cation	furan+
290	C₄H₄S	Thiophene	furans
291	C₃H₄O₂	β–Propiolactone	beta
292	C₃H₄O₂	2-Propenoic acid	propenoic2
293	CH₂CHCONH₂	Acrylamide	c79061
294	CH₅N₃S	Hydrazinecarbothioamide	c79196
295	C₄H₆O	Furan, 2,3-dihydro-	furan23h
296	CHOCHCHCH₃	2-Butenal	butenal2
297	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
298	C₂H₆N₂O	Urea, methyl-	c598505
299	C₃H₇NO	Propanamide	propanam
300	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
301	C₄H₈O	Furan, tetrahydro-	thf
302	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
303	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
304	CHOCH₂CH₂CH₃	Butanal	butanal
305	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
306	C₃H₈O₂	Methane, dimethoxy-	c109875
307	C₃H₈O₂	Propylene glycol	c57556
308	C₃H₈S₂	1,3-Propanedithiol	c109808
309	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
310	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
311	C₄H₁₀O	Ethoxy ethane	etoet
312	C₄H₁₀O	Propane, 2-methoxy-	c598538
313	C₄H₁₀O⁺	1-Butanol cation	butanol1+
314	C₂H₅SC₂H₅	Diethyl sulfide	etset
315	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
316	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
317	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
318	FNO₃	Fluorine nitrate	fno3
319	TiCl₄	Titanium tetrachloride	ticl4
320	ClFO₃	Perchloryl fluoride	clfo3
321	SO₂Cl₂	Sulfuryl chloride	so2cl2
322	F₃NO	Nitrogen trifluoride oxide	f3no
323	F₃PO	Phosphoryl fluoride	pf3o
324	Cl₃PO	Phosphoryl chloride	pcl3o
325	CF₄	Carbon tetrafluoride	cf4
326	SiF₄	Silicon tetrafluoride	sif4
327	CFCl₃	Trichloromonofluoromethane	cfcl3
328	CCl₄	Carbon tetrachloride	ccl4
329	CCl₄⁺	Carbon tetrachloride cation	ccl4+
330	SiCl₄	Silane, tetrachloro-	sicl4
331	CF₃I	trifluoroiodomethane	cf3i
332	CCl₃I	trichloroiodomethane	ccl3i
333	CFClBrI	fluorochlorobromoiodomethane	cfclbri
334	CF₂I₂	difluorodiiodomethane	cf2i2
335	CCl₂I₂	dichlorodiiodomethane	ccl2i2
336	CBr₃I	tribromoiododmethane	cbr3i
337	GeBr₄	Germanium tetrabromide	gebr4
338	CI₄	tetraiodomethane	ci4
339	SiI₄	silicon tetraiodide	sii4
340	CHClCCl₂	Trichloroethylene	chclccl2
341	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
342	HSO₃F	Fluorosulfonic acid	hso3f
343	CHClCCHCl	1,3-dichloroallene	chclcchcl
344	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
345	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
346	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
347	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
348	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
349	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
350	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
351	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
352	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
353	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
354	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
355	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
356	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
357	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
358	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
359	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
360	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
361	C₄H₉F	1-fluorobutane	butaf1
362	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
363	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
364	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
365	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
366	XeF₄	Xenon tetrafluoride	xef4
367	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
368	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
369	C₆H₅	phenyl	phenyl
370	C₆H₆	2,4-Hexadiyne	hexadiyne
371	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
372	C₆H₆	Benzene	benzene
373	C₆H₆⁺	Benzene cation	c6h6+
374	C₆H₈	(E)-hexa-1,3,5-triene	c821078
375	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
376	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
377	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
378	C₆H₈	3-Methylenecyclopentene	c930267
379	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
380	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
381	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
382	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
383	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
384	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
385	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
386	C₆H₁₀	1-Hexyne	hexyne1
387	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
388	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
389	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
390	C₆H₁₀	2-Hexyne	c764352
391	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
392	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
393	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
394	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
395	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
396	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
397	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
398	C₆H₁₂	3-methylenepentane	c760214
399	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
400	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
401	C₆H₁₂	Cyclopentane, methyl-	c96377
402	C₆H₁₂	Ethylcyclobutane	c4806615
403	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
404	C₆H₁₄	Hexane	hexane
405	C₆H₁₄	Pentane, 2-methyl-	penta2
406	C₆H₁₄	Pentane, 3-methyl-	penta3
407	C₄N₂	2-Butynedinitrile	c4n2
408	C₃H₃N₃	1,3,5-Triazine	triazine135
409	CH₃N₅	5-Aminotetrazole	c4418615
410	C₄H₄N₂	1,3-Diazine	diazine13
411	C₄H₄N₂	Pyridazine	pyridazine
412	C₄H₄N₂	Succinonitrile	c110612
413	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
414	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
415	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
416	C₅H₅N	E-2,4-pentadienenitrile	bdcn
417	C₅H₅N	Pyridine	pyridine
418	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
419	C₅H₇N	(E)-2-Pentenenitrile	c26294984
420	C₅H₇N	(E)-3-Pentenenitrile	c16529661
421	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
422	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
423	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
424	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
425	C₅H₉N	Pentanenitrile	c110598
426	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
427	C₅H₁₁N	Cyclopentanamine	cypentam
428	C₅H₁₁N	Piperidine	piper
429	C₄H₁₂N₂	1,2-Butanediamine	c4426486
430	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
431	Li₂CO₃	Lithium Carbonate	li2co3
432	C₄H₄O₂	2(5H)-Furanone	furanone
433	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
434	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
435	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
436	C₂H₄O₄	Formic acid dimer	fadimer
437	C₄H₅NO	3-Methylisoxazole	isox3m
438	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
439	C₄H₅NS	4-Methylthiazole	c693958
440	C₅H₆S	Thiophene, 2-methyl-	c554143
441	C₅H₆S	Thiophene, 3-methyl-	c616444
442	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
443	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
444	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
445	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
446	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
447	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
448	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
449	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
450	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
451	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
452	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
453	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
454	C₄H₇NO	Methacrylamide	c79390
455	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
456	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
457	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
458	CH₃CH(NH₂)COOH	Alanine	alanine
459	CH₃NHCH₂COOH	Sarcosine	sarcosine
460	NH₂CH₂CH₂COOH	β–alanine	betaalanine
461	NH₂COOC₂H₅	Urethane	urethane
462	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
463	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
464	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
465	NH₂CONHC₂H₅	Urea, ethyl-	c625525
466	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
467	C₄H₈O₂	1,4-Dioxane	dioxan14
468	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
469	C₄H₈OS	s-Ethyl thioacetate	c625605
470	C₃H₈O₃	1,2,3-Propanetriol	glycerin
471	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
472	C₄H₉NO	Butanamide	c541355
473	C₄H₉NO	Propanamide, 2-methyl-	c563837
474	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
475	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
476	C₅H₁₀O	2-Pentanone	mpk
477	C₅H₁₀O	Cyclopentanol	c96413
478	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
479	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
480	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
481	C₅H₁₀S	Cyclopentanethiol	c1679078
482	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
483	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
484	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
485	C₄H₁₀O₂	1,3-Butanediol	budiol13
486	C₄H₁₀O₂	1,4-Butanediol	budiol14
487	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
488	C₄H₁₀OS	Diethyl sulfoxide	c70291
489	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
490	C₄H₁₁NO	Diethylhydroxylamine	c3710847
491	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
492	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
493	C₅H₁₂O	1-Pentanol	pentanol1
494	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
495	C₅H₁₂O	2-Pentanol	peol2
496	C₅H₁₂O	3-Pentanol	pentan3ol
497	C₅H₁₂O	Butane, 1-methoxy-	meobu
498	C₅H₁₂O	Propane, 1-ethoxy-	proet
499	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
500	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
501	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
502	C₅H₁₂S	1-Pentanethiol	c110667
503	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
504	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
505	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
506	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
507	C₅H₁₂S	Ethyl propyl sulfide	c4110503
508	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
509	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
510	CF₃CN	Acetonitrile, trifluoro-	cf3cn
511	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
512	B₂F₄	Diboron tetrafluoride	b2f4
513	C₂F₄	Tetrafluoroethylene	c2f4
514	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
515	C₂FCl₃	fluorotrichloroethene	c2fcl3
516	C₂Cl₄	Tetrachloroethylene	c2cl4
517	PF₅	Phosphorus pentafluoride	pf5
518	PCl₅	Phosphorus pentachloride	pcl5
519	SbCl₅	Antimony pentachloride	sbcl5
520	IF₅	pentafluoroiodine	if5
521	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
522	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
523	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
524	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
525	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
526	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
527	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
528	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
529	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
530	C₇H₈	cycloheptatriene	cht
531	C₇H₈	Quadricyclane	qucy
532	C₇H₁₆	3-methylhexane	hex3m
533	C₆H₇N	2-Methylpyridine	mp
534	C₆H₅NH₂	aniline	aniline
535	C₆H₁₃N	2-Methylpiperidine	pip2m
536	N₂O₅	Dinitrogen pentoxide	n2o5
537	C₄H₂O₃	Maleic Anhydride	malan
538	C₆H₅O	phenoxy radical	phenoxy
539	C₅H₅NO	2(1H)-Pyridinone	c72762006
540	C₅H₅NO	2(3H)-Pyridinone	c9000048
541	C₅H₅NO	2(5H)-Pyridinone	c9000037
542	C₅H₅NO	2-Pyridinol	c109104
543	C₅H₅NO	3(2H)-Pyridinone	c9000004
544	C₅H₅NO	3(4H)-Pyridinone	c9000026
545	C₅H₅NO	3(6H)-Pyridinone	c9000015
546	C₅H₅NO	3-Pyridinol	c109002
547	C₅H₅NO	4(1H)-Pryidinone	c9000060
548	C₅H₅NO	4(3H)-Pryidinone	c9000059
549	C₅H₅NO	4-Pyridinol	c626642
550	C₆H₅OH	phenol	phenol
551	C₆H₆O	2,4-Cyclohexadienone	c24599573
552	C₆H₅SH	Benzenethiol	phsh
553	C₄H₈O₂S	Sulfolane	sulfolane
554	CH(C₂H₃)₃	trivinyl methane	tvm
555	C₆H₁₂O	hexanal	c6h12o
556	CF₃COCl	trifluoroacetyl chloride	cf3cocl
557	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
558	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
559	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
560	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
561	C₆H₅Br	bromobenzene	bzbr
562	C₆H₅CHCH₂	Styrene	styrene
563	C₈H₈	cyclooctatetraene	cot
564	CH₃C₆H₄CH₃	meta-xylene	mxylene
565	CH₃C₆H₄CH₃	paraxylene	pxylene
566	C₈H₁₆	cyclooctane	cyclooct
567	C₈H₁₈	Octane	c8h18
568	C₄O₄^--	squarate dianion	c4o4--
569	C₄H₄N₂O₂	Uracil	uracil
570	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
571	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
572	C₂F₆	hexafluoroethane	c2f6
573	IF₇	Iodine heptafluoride	if7
574	C₆H₄F₂	metadifluorobenzene	mdfb
575	C₉H₁₂	n-propyl benzene	prbz
576	C₈H₇N	Indole	indole
577	C₆H₅NO₂	Nitrobenzene	c6h5no2
578	C₆N₄^-	tetracyanoethylene anion	tcne-
579	Fe(CO)₅	Iron pentacarbonyl	ipc
580	Fe(C₅H₅)₂	ferrocene	fecp2
581	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
582	C₁₂H₈	Acenaphthylene	acenaph
583	C₁₂H₁₀	biphenyl	biphenyl
584	C₆F₆	hexafluorobenzene	c6f6
585	C₁₃H₁₀	Fluorene	fluorene
586	C₁₄H₁₀	Anthracene	anth
587	C₁₄H₁₀	Phenanthrene	phenanthrene
588	C₁₄H₁₄	Bibenzyl	bibenzyl
589	C₁₂H₁₀N₂	azobenzene	azobenzene
590	C₁₈H₁₂	Tetracene	tetracene
591	C₂₄H₁₂	Coronene	coronene

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