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

List of which calculations are completed at CID /3-21G*

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He^-	Helium atom anion	²S	K_h
10	He⁺	Helium atom cation	²S	K_h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
13	Li	Lithium atom	²S	K_h
14	Li^-	Lithium atom anion	¹S	K_h
15	Li⁺	Lithium atom cation	¹S	K_h
16	Na	Sodium atom	²S	K_h
17	Na^-	Sodium atom anion	¹S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	K	Potassium atom	²S	K_h
20	K^-	Potassium atom anion	¹S	K_h
21	K⁺	Potassium atom cation	¹S	K_h
22	Cu	Copper atom	²S	K_h
23	Cu^-	Copper atom anion	¹S	K_h
24	Cu⁺	Copper atom cation	¹S	K_h
25	LiH	Lithium Hydride	¹Σ	C_∞v
26	LiH^-	lithium hydride anion	²Σ	C_∞v
27	LiH⁺	lithium hydride cation	²Σ	C_∞v
28	NaH	sodium hydride	¹Σ	C_∞v
29	NaH^-	sodium hydride anion	²Σ	C_∞v
30	NaH⁺	sodium hydride cation	²Σ	C_∞v
31	KH	Potassium hydride	¹Σ	C_∞v
32	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
33	CuH	Copper monohydride	¹Σ	C_∞v
34	Be	Beryllium atom	¹S	K_h
35	Be^-	Beryllium atom anion	²P	K_h
36	Be⁺	Beryllium atom cation	²S	K_h
37	Mg	Magnesium atom	¹S	K_h
38	Mg^-	Magnesium atom anion	²P	K_h
39	Mg⁺	Magnesium atom cation	²S	K_h
40	Ca^-	Calcium atom anion	²D	K_h
41	Ca⁺	Calcium atom cation	²S	K_h
42	Zn	Zinc atom	¹S	K_h
43	BeH	beryllium monohydride	²Σ	C_∞v
44	BeH^-	berylium monohydride anion	¹Σ	C_∞v
45	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
46	MgH	magnesium monohydride	²Σ	C_∞v
47	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
48	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
49	CaH	Calcium monohydride	²Σ	C_∞v
50	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	BeH₂⁺	Beryllium dihydride cation
58	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
59	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
60	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
61	B	Boron atom	²P	K_h
62	B	Boron atom	⁴P	K_h
63	B^-	Boron atom anion	³P	K_h
64	B⁺	Boron atom cation	¹S	K_h
65	Al	Aluminum atom	²P	K_h
66	Al^-	Aluminum atom anion	³P	K_h
67	Al⁺	Aluminum atom cation	¹S	K_h
68	Sc	Scandium atom	²D	K_h
69	Sc⁺	Scandium cation	³D	K_h
70	Ga	Gallium atom	²P
71	Ga^-	Gallium atom anion	³P	O_h
72	Ga⁺	Gallium atom cation	¹S
73	BH	Boron monohydride	¹Σ	C_∞v
74	BH	Boron monohydride	³Π	C_∞v
75	BH^-	boron monohydride anion	²Π	C_∞v
76	BH^-	boron monohydride anion	⁴Σ	C_∞v
77	BH⁺	boron monohydride cation	²Σ	C_∞v
78	AlH^-	aluminum monohydride anion	²Π	C_∞v
79	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
80	ScH	Scandium monohydride	¹Σ	C_∞v
81	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
82	GaH	Gallium monohydride	¹Σ	C_∞v
83	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
84	BH₂^-	boron dihydride anion	³B₁	C_2v
85	BH₂^-	boron dihydride anion	¹A₁	C_2v
86	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
87	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
88	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
89	BH₃	boron trihydride	¹A₁^'	D_3h
90	BH₃^-	boron trihydride anion	²A₂^"	D_3h
91	BH₃⁺	boron trihydride cation	²E^'	D_3h
92	BH₃⁺	boron trihydride cation	²B₂	C_2v
93	BH₃⁺	boron trihydride cation		C_2v
94	AlH₃	aluminum trihydride	¹A₁^'	D_3h
95	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
96	AlH₃^-	aluminum trihydride anion		C_3v
97	AlH₃⁺	aluminum trihydride cation	²E	D_3h
98	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
99	ScH₃	Scandium trihydride	¹A₁^'	D_3h
100	ScH₃	Scandium trihydride	¹A₁	C_3v
101	GaH₃	Gallium trihydride	¹A₁^'	D_3h
102	BH₄	borohydride	²B₂	C_2v
103	BH₄^-	borohydride anion	¹A₁	T_d
104	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
105	C	Carbon atom	³P₀	K_h
106	C	Carbon atom	³P₁	K_h
107	C^-	Carbon atom anion	⁴S	K_h
108	C^-	Carbon atom anion	²D	K_h
109	C⁺	Carbon atom cation	²P	K_h
110	Si	Silicon atom	³P	K_h
111	Si	Silicon atom	¹S	K_h
112	Si^-	Silicon atom anion	⁴S	K_h
113	Si⁺	Silicon atom cation	²P	K_h
114	Ti	Titanium atom	³F	K_h
115	Ge	Germanium atom	³P	K_h
116	Ge^-	Germanium anion	⁴S	K_h
117	Ge⁺	Germanium cation	²P	K_h
118	Sn	Tin atom
119	Sn⁺	Tin cation
120	CH	Methylidyne	²Π_1/2	C_∞v
121	CH	Methylidyne	⁴Σ^-	C_∞v
122	CH^-	methylidyne anion	³Σ	C_∞v
123	CH⁺	Methylidyne cation	¹Σ	C_∞v
124	SiH	Silylidyne	²Π	C_∞v
125	SiH^-	silicon monohydride anion	³Σ	C_∞v
126	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
127	GeH	germylidene	²Π	C_∞v
128	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
129	CH₂	Methylene	³B₁	C_2v
130	CH₂	Methylene	³Σ_G	D_∞h
131	CH₂	Methylene	¹A₁	C_2v
132	CH₂^-	methylene anion	²B₁	C_2v
133	CH₂⁺	methylene cation	²A₁	C_2v
134	CH₂⁺	methylene cation	²Π	D_∞h
135	SiH₂	silicon dihydride	³B₁	C_2v
136	SiH₂^-	silicon dihydride anion	²B₁	C_2v
137	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
138	GeH₂	germylene	¹A₁	C_2v
139	GeH₂^-	germylene anion	²B₁	C_2v
140	CH₃	Methyl radical	²A₁	D_3h
141	CH₃^-	methyl anion	¹A₁	C_3v
142	CH₃⁺	methyl cation	¹A₁^'	D_3h
143	SiH₃	Silyl radical	²A₁	C_3v
144	SiH₃^-	Silyl anion	¹A₁	C_3v
145	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
146	GeH₃	Germyl radical	²A₁	C_3v
147	GeH₃⁺	germyl cation	¹A₁^'	D_3h
148	CD₄	methane-d4	¹A₁	T_d
149	CH₂D₂	methane-d2	¹A₁	C_2v
150	CH₃D	methane-d	¹A₁	C_3v
151	CH₄	Methane	¹A₁	T_d
152	CH₄^-	Methane anion	²A₁	T_d
153	CH₄^-	Methane anion	²A₁	C_3v
154	CH₄⁺	Methane cation	²B₁	C_2v
155	CH₄⁺	Methane cation	²T₂	T_d
156	CH₄⁺	Methane cation	²B₂	D_2d
157	CHD₃	methane-d3	¹A₁	C_3v
158	SiH₂D₂	silane-d2
159	SiH₄	Silane	¹A₁	T_d
160	GeH₄	Germane	¹A₁	T_d
161	SnH₄	Stannane
162	SiH₅⁺	Silane, protonated
163	N	Nitrogen atom	⁴S	K_h
164	N	Nitrogen atom	²D	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	Sb	Antimony atom
176	NH	Imidogen	¹Σ⁺	C_∞v
177	NH^-	Imidogen anion	²Π	C_∞v
178	NH⁺	imidogen cation	²Π	C_∞v
179	PH	phosphorus monohydride	³Σ^-	C_∞v
180	PH	phosphorus monohydride	¹Δ	C_∞v
181	PH^-	phosphorus monohydride anion	²Π	C_∞v
182	PH⁺	phosphorus monohydride cation	²Π	C_∞v
183	AsH	Arsenic monohydride	³Σ	C_∞v
184	AsH	Arsenic monohydride	¹Σ	C_∞v
185	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
186	SbH	Antimony monohydride
187	NH₂	Amino radical	²B₁	C_2v
188	NH₂^-	amino anion	¹A₁	C_2v
189	NH₂⁺	Amino cation	³B₁	C_2v
190	NH₂⁺	Amino cation	¹A₁	C_2v
191	PH₂^-	Phosphino anion	¹A₁	C_2v
192	PH₂⁺	Phosphino cation	¹A₁	C_2v
193	AsH₂	Arsenic dihydride	²A₁	C_2v
194	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
195	NH₃	Ammonia	¹A₁	C_3v
196	NH₃^-	Ammonia anion	²A₁	C_3v
197	NH₃⁺	ammonia cation	²A₂^"	D_3h
198	PH₃	Phosphine	¹A₁	C_3v
199	PH₃⁺	Phosphine cation	²A₁	C_3v
200	AsH₃	Arsine	¹A₁	C_3v
201	AsH₃⁺	Arsine cation	²A₁	C_3v
202	SbH₃	Stibine
203	AsH₄⁺	Arsonium
204	NH₄	Ammonium radical
205	NH₄⁺	ammonium cation	¹A₁	T_d
206	PH₄	Phosphoranyl radical
207	PH₄⁺	phosphonium cation
208	O	Oxygen atom	³S	K_h
209	O^-	Oxygen atom anion	²P	K_h
210	O⁺	Oxygen atom cation	⁴S	K_h
211	S	Sulfur atom	³P	K_h
212	S	Sulfur atom
213	S^-	Sulfur atom anion	²P	K_h
214	S⁺	Sulfur atom cation	⁴S	K_h
215	Se	Selenium atom	³P	K_h
216	Se^-	Selenium atom anion	²P	K_h
217	Se⁺	Selenium atom cation	⁴S	K_h
218	Te	Tellurium atom
219	Te⁺	Tellurium atom cation
220	OH	Hydroxyl radical	²Π	C_∞v
221	OH^-	hydroxide anion	¹Σ	C_∞v
222	OH⁺	hydoxyl cation	³Σ	C_∞v
223	OH⁺	hydoxyl cation	¹Σ	C_∞v
224	HS	Mercapto radical	²Π	C_∞v
225	HS^-	mercapto anion	¹Σ	C_∞v
226	HS⁺	sulfur monohydride cation	³Σ	C_∞v
227	CrH	Chromium hydride	⁶Σ	C_∞v
228	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
229	HSe	Selenium monohydride	²Π	C_∞v
230	HSe^-	selenium monohydride anion	¹Σ	C_∞v
231	HSe⁺	selenium monohydride cation	³Σ	C_∞v
232	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
233	TeH	Telluryl radical
234	H₂O	Water	¹A₁	C_2v
235	H₂O^-	water anion	²A₁	C_2v
236	H₂O^-	water anion	²A^'	C_s
237	H₂O⁺	water cation	²B₁	C_2v
238	HDO	Water-d1	¹A₁	C_2v
239	H₂S	Hydrogen sulfide	¹A₁	C_2v
240	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
241	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
242	H₂Se	Hydrogen selenide	¹A₁	C_2v
243	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
244	H₂Te	Hydrogen Telluride
245	H₃O⁺	hydronium cation	¹A₁	C_3v
246	H₃S⁺	Sulfonium cation	¹A₁	C_3v
247	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
248	F	Fluorine atom	²P	K_h
249	F^-	Fluorine atom anion	¹S	K_h
250	F⁺	Fluorine atom cation	³S	K_h
251	F⁺	Fluorine atom cation	¹D	K_h
252	Cl	Chlorine atom	²P	K_h
253	Cl^-	Chlorine atom anion	¹S	K_h
254	Cl⁺	Chlorine atom cation	³P	K_h
255	Cl⁺	Chlorine atom cation	¹D	K_h
256	Br	Bromine atom	²P	K_h
257	Br^-	Bromine atom anion	¹S	K_h
258	Br⁺	Bromine atom cation	³P	K_h
259	I	Iodine atom	²P	K_h
260	DF	Hydrofluoric acid-d	¹Σ	C_∞v
261	HF	Hydrogen fluoride	¹Σ	C_∞v
262	HF^-	hydrogen fluoride anion	²Σ	C_∞v
263	HF⁺	hydrogen fluoride cation	²Π	C_∞v
264	HCl	Hydrogen chloride	¹Σ	C_∞v
265	HCl^-	hydrogen chloride anion	²Σ	C_∞v
266	HCl⁺	hydrogen chloride cation	²Π	C_∞v
267	HBr	hydrogen bromide	¹Σ	C_∞v
268	HBr^-	hydrogen bromide anion	²Σ	C_∞v
269	HBr⁺	hydrogen bromide cation	²Π	C_∞v
270	HI	Hydrogen iodide	¹Σ	C_∞v
271	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
272	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
273	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
274	Ne	Neon atom	¹S	K_h
275	Ne	Neon atom
276	Ne^-	Neon atom anion	²S	K_h
277	Ne⁺	Neon atom cation	²P	K_h
278	Ar	Argon atom	¹S	K_h
279	Ar^-	Argon atom anion	²S	K_h
280	Ar⁺	Argon atom cation	²P	K_h
281	Kr	Krypton atom	¹S	K_h
282	Kr⁺	Krypton cation	²P	K_h
283	Xe	Xenon atom	¹S	K_h
284	HeLi⁺	Helium Lithium cation
285	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
286	ArH⁺	Argon hydride cation	¹Σ	C_∞v
287	KrH⁺	Protonated Krypton	¹Σ	C_∞v
288	XeH⁺	Xenon, protonated	¹Σ	C_∞v
289	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
290	Li₂	Lithium diatomic	¹Σ_g	D_∞v
291	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
292	NaLi	lithium sodium	¹Σ	C_∞v
293	NaLi^-	lithium sodium anion	²Σ	C_∞v
294	NaLi⁺	lithium sodium cation	²Σ	C_∞v
295	LiK	Lithium Potassium	¹Σ	C_∞v
296	Na₂	Sodium diatomic	¹Σ_g	D_∞h
297	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
298	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
299	NaK	Sodium Potassium	¹Σ	C_∞v
300	NaK⁺	Sodium Potassium diatomic cation		1
301	K₂	Potassium diatomic	¹Σ_g	D_∞h
302	LiBe	Lithium Beryllium	²Σ	C_∞v
303	LiMg	Lithium magnesium	²Σ	C_∞v
304	NaBe	Sodium Beryllium	²Σ	C_∞v
305	NaMg	Sodium Magnesium	²Σ	C_∞v
306	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
307	Be₂	Beryllium diatomic	³Π_g	D_∞h
308	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
309	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
310	BeMg	Beryllium Magnesium	¹Σ	C_∞v
311	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
312	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
313	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
314	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
315	LiB	Lithium boride	³Π	C_∞v
316	LiAl	Lithium Aluminum
317	NaAl	Sodium aluminum	¹Σ	C_∞v
318	BeB	Beryllium monoboride	²Π	C_∞v
319	B₂	Boron diatomic	³Σ_g	D_∞h
320	B₂	Boron diatomic	¹Σ_g	D_∞h
321	B₂	Boron diatomic	⁵Σ_u	D_∞h
322	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
323	B₂⁺	Boron diatomic cation	²Π	D_∞h
324	BAl	Boron Aluminum	³Σ	C_∞v
325	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
326	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
327	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
328	BGa	Boron Gallium	³Σ	C_∞v
329	AlGa	Aluminum Gallium	³Σ	C_∞v
330	AlGa	Aluminum Gallium	¹Σ	C_∞v
331	Ga₂	Gallium diatomic	³P_iu
332	HBBH	Diborane(2)	³Σ_G	D_∞h
333	LiBH₄	Lithium borohydride	¹A₁	C_3v
334	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
335	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
336	B₂H₆	Diborane	¹A_g	D_2h
337	B₂H₆⁺	Diborane cation
338	Al₂H₆	dialane	¹A_G	D_2h
339	Ga₂H₆	digallane	¹A_G	D_2h
340	LiC	Lithium Carbide	⁴Σ	C_∞v
341	BeC	Beryllium Carbide	³Σ^-	C_∞v
342	BeC	Beryllium Carbide
343	CaC	Calcium monocarbide
344	BC	boron monocarbide	⁴Σ^-	C_∞v
345	BC	boron monocarbide	²Π	C_∞v
346	BC^-	boron monocarbide anion	³Π_u	C_∞v
347	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
348	BC⁺	boron monocarbide cation	¹Σ	C_∞v
349	AlC	Aluminum carbide	⁴Σ	C_∞v
350	BSi	Boron silicide	⁴Σ	C_∞v
351	BSi	Boron silicide	²Σ	C_∞v
352	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
353	C₂	Carbon diatomic	³Π_u	D_∞h
354	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
355	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
356	C₂⁺	carbon diatomic cation	²Π	D_∞h
357	SiC	silicon monocarbide	³Σ	C_∞v
358	SiC	silicon monocarbide	¹Σ	C_∞v
359	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
360	SiC⁺	silicon monocarbide cation	²Π	C_∞v
361	Si₂	Silicon diatomic	³Σ_g	D_∞h
362	Si₂	Silicon diatomic	¹Σ_g	D_∞h
363	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
364	Si₂⁺	silcon diatomic cation	²Π	D_∞h
365	GeC	Germanium monocarbide	¹Σ	C_∞v
366	GeC	Germanium monocarbide
367	SiGe	Silicon Germanium
368	Ge₂	Germanium diatomic	³Σ_g	D_∞h
369	C₂H	Ethynyl radical	²Σ	C_∞v
370	C₂H^-	Ethynyl anion	¹Σ	C_∞v
371	C₂H⁺	Ethynyl cation	³Π	C_∞v
372	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
373	ZnCH₂	Zinc methylene	³B₁	C_2v
374	ZnCH₂	Zinc methylene	¹A₁	C_2v
375	ZnCH₂	Zinc methylene	¹A^'	C_s
376	C₂H₂	Acetylene	¹Σ_g	D_∞h
377	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
378	C₂H₂⁺	acetylene cation
379	CCH₂	vinylidene	¹A₁	C_2v
380	CCH₂	vinylidene	³B₂	C_2v
381	H₂CC^-	vinylidene anion
382	HCCH^-	acetylene anion
383	HCCH^-	acetylene anion
384	Si₂H₂	disilyne
385	Si₂H₂	disilyne
386	Si₂H₂	disilyne
387	Si₂H₂	disilyne
388	CH₃Li	methyl lithium	¹A₁	C_3v
389	CuCH₃	monomethyl copper	¹A₁	C_3v
390	ZnCH₃	Zinc monomethyl	²A₁	C_3v
391	CH₂BH	methyleneborane	¹A₁	C_2v
392	C₂H₃	vinyl	²A^'	C_s
393	C₂H₃^-	vinyl anion	¹A^'	C_s
394	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
395	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
396	C₂H₄	Ethylene	¹A_g	D_2h
397	C₂H₄^-	Ethylene anion	²B_2g	D_2h
398	C₂H₄^-	Ethylene anion	²A_g	C_2h
399	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
400	C₂H₄⁺	Ethylene cation	²B₃	D₂
401	CH₃CH	methylmethylene	³A^"	C_s
402	CH₂SiH₂	silaethylene	¹A₁	C_2v
403	Si₂H₄	Disilene
404	Si₂H₄	Disilene
405	Si₂H₄	Disilene
406	CH₃BH₂	methylborane	¹A^'	C_s
407	C₂H₅	Ethyl radical	²A^'	C_s
408	C₂H₅^-	Ethyl anion	¹A^'	C_s
409	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
410	C₂H₆	Ethane	¹A_1g	D_3d
411	C₂H₆	Ethane	¹A₁^'	D_3h
412	C₂H₆⁺	ethane cation	²B_g	C_2h
413	C₂H₆⁺	ethane cation	²A_g	C_i
414	Si₂H₆	disilane	¹E_u	D_3d
415	GeH₃CH₃	methyl germane	¹A₁	C_3v
416	C₂H₇⁺	Ethane, protonated	¹A	C₂
417	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
418	LiN	Lithium Nitride	³Σ	C_∞v
419	LiN	Lithium Nitride	¹Σ	C_∞v
420	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
421	LiP	Lithium monophosphide
422	LiP	Lithium monophosphide
423	BeN	Beryllium mononitride	⁴Σ	C_∞v
424	BeN	Beryllium mononitride	²Π	C_∞v
425	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
426	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
427	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
428	MgN	Magnesium Nitride
429	MgN	Magnesium Nitride
430	BN^-	boron nitride anion	²Σ	C_∞v
431	AlN^-	aluminum mononitride anion	²Σ	C_∞v
432	AlN⁺	aluminum mononitride cation	²Π	C_∞v
433	BP	Boron monophosphide	³Π	C_∞v
434	BP	Boron monophosphide	¹Σ	C_∞v
435	AlP	Aluminum monophosphide	³Σ	C_∞v
436	AlP	Aluminum monophosphide	³Π	C_∞v
437	AlP	Aluminum monophosphide	¹Σ	C_∞v
438	GaN	Gallium mononitride	³Π	C_∞v
439	GaN	Gallium mononitride	¹Σ	C_∞v
440	GaP	Gallium monophosphide	³Σ	C_∞v
441	GaP	Gallium monophosphide	¹Σ	C_∞v
442	GaAs	Gallium arsenide	³Π
443	GaAs	Gallium arsenide	¹Σ
444	BN	boron nitride	³Π	C_∞v
445	BN	boron nitride	¹Σ	C_∞v
446	BN⁺	boron nitride cation	²Π	C_∞v
447	AlN	Aluminum nitride	³Π_i	C_∞v
448	AlN	Aluminum nitride	¹Σ	C_∞v
449	CN	Cyano radical	²Σ	C_∞v
450	CN^-	cyanide anion	¹Σ	C_∞v
451	CN⁺	Cyano cation	¹Σ	C_∞v
452	CP^-	carbon monophosphide anion	¹Σ	C_∞v
453	CP⁺	carbon monophosphide cation	³Σ	C_∞v
454	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
455	SiN^-	silicon mononitride anion	¹Σ	C_∞v
456	SiN⁺	silicon mononitride cation	³Π	C_∞v
457	SiP	Silicon monophosphide	²Π	C_∞v
458	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
459	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
460	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
461	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
462	N₂	Nitrogen diatomic
463	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
464	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
465	PN	Phosphorus mononitride	¹Σ	C_∞v
466	PN^-	phosphorus nitride anion	²Π	C_∞v
467	PN⁺	phosphorus nitride cation	²Π	C_∞v
468	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
469	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
470	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
471	AsN	Arsenic mononitride	¹Σ	C_∞v
472	AsP	Arsenic monophosphide	¹Σ	C_∞v
473	As₂	Arsenic diatomic	¹Σ_g	D_∞h
474	HNB	hydrogen nitrogen boron	²Σ	C_∞v
475	HNC	hydrogen isocyanide	¹Σ	C_∞v
476	HCN	Hydrogen cyanide	¹Σ	C_∞v
477	HCN^-	Hydrogen cyanide anion	²A^'	C_s
478	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
479	HNC⁺	hydrogen isocyanide cation
480	HCP⁺	Phosphaethyne cation
481	NNH	Dinitrogen monohydride	²A^'	C_s
482	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
483	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
484	LiNH₂	lithium amide
485	HBNH	Boranimine	¹Σ	C_∞v
486	CNH₂	Aminomethylidyne radical	²B₂	C_2v
487	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
488	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
489	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
490	HCNH	methyleneazane	²A^'	CS cis
491	HCNH	methyleneazane	²A^'	CS trans
492	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
493	H₂NN	Isodiazene
494	N₂H₂	(E)-diazene	¹A_g	C_2h
495	N₂H₂	(Z)-Diazene	¹A₁	C_2v
496	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
497	CH₂NH	Methanimine	¹A^'	C_s
498	CH₂NH⁺	Methanimine cation
499	CHNH₂	aminomethylene
500	CHNH₂⁺	Aminocarbene cation
501	CH₂PH	Phosphaethene	¹A^'	C_s
502	BH₂NH₂	Boranamine
503	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
504	N₂H₄	Hydrazine	¹A	C₂
505	N₂H₄⁺	hydrazine cation	²A_G	C_2h
506	CH₃NH₂	methyl amine	¹A^'	C_s
507	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
508	SiH₃NH₂	Silane, amino
509	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
510	BH₃PH₃	borane phosphine
511	BH₃NH₃	borane ammonia	¹A₁	C_3v
512	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
513	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
514	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
515	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
516	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
517	N₂H₇⁺	ammonia ammonium dimer
518	LiO	lithium oxide	²Σ	C_∞v
519	LiO^-	lithium oxide anion	¹Σ	C_∞v
520	LiO^-	lithium oxide anion	³Σ	C_∞v
521	LiO⁺	lithium oxide cation	³Σ	C_∞v
522	LiO⁺	lithium oxide cation	¹Σ	C_∞v
523	LiS	Lithium monosulfide	²Π	C_∞v
524	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
525	NaO	sodium monoxide	²Σ	C_∞v
526	NaO^-	sodium oxide anion	¹Σ	C_∞v
527	NaO⁺	sodium oxide cation	³Σ	C_∞v
528	KO	Potassium monoxide	²Σ	C_∞v
529	KO⁺	Potassium monoxide cation	³Σ	C_∞v
530	NaS	Sodium sulfide	²Π	C_∞v
531	CuO	Copper Monoxide	²Π	C_∞v
532	LiSe	Lithium monoselenide
533	BeO	beryllium oxide	¹Σ	C_∞v
534	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
535	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
536	MgO^-	magnesium oxide anion	²Σ	C_∞v
537	MgO⁺	magnesium oxide cation	²Π	C_∞v
538	CaO	Calcium monoxide	¹Σ	C_∞v
539	MgS^-	magnesium sulfide anion	²Σ	C_∞v
540	MgS⁺	magnesium sulfide cation	²Π	C_∞v
541	CaS	Calcium sulfide	¹Σ	C_∞v
542	ZnO	zinc monoxide	¹Σ	C_∞v
543	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
544	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
545	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
546	BO	boron monoxide	²Σ	C_∞v
547	BO^-	boron monoxide anion	¹Σ	C_∞v
548	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
549	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
550	BS^-	boron monosulfide anion	¹Σ	C_∞v
551	BS⁺	boron monosulfide cation	¹Σ	C_∞v
552	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
553	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
554	ScO	Scandium monoxide	²Σ	C_∞v
555	GaO	Gallium monoxide	²Σ	C_∞v
556	GaS	Gallium monosulfide
557	BO⁺	boron monoxide cation	¹Σ	C_∞v
558	CO	Carbon monoxide	¹Σ	C_∞v
559	CO	Carbon monoxide	³Π	C_∞v
560	CO^-	carbon monoxide anion	²Π	C_∞v
561	CO⁺	carbon monoxide cation	²Σ	C_∞v
562	CS	carbon monosulfide	¹Σ	C_∞v
563	CS^-	carbon monosulfide anion	²Π	C_∞v
564	CS⁺	carbon monosulfide cation	²Σ	C_∞v
565	SiO	Silicon monoxide	¹Σ	C_∞v
566	SiO⁺	silicon monoxide cation	²Σ	C_∞v
567	SiS	silicon monosulfide	¹Σ	C_∞v
568	SiS^-	silicon monosulfide anion	²Π	C_∞v
569	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
570	TiO	Titanium monoxide	³Δ	C_∞v
571	CSe	Carbon monoselenide	¹Σ	C_∞v
572	CSe^-	Carbon monoselenide anion	²Π	C_∞v
573	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
574	GeO	Germanium monoxide	¹Σ	C_∞v
575	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
576	GeS	Germanium monosulfide	¹Σ	C_∞v
577	SiSe	Silicon Monoselenide
578	SiSe⁺	Silicon Monoselenide cation
579	GeSe	Germanium monoselenide
580	NO	Nitric oxide	²Π	C_∞v
581	NO^-	nitric oxide anion	³Σ	C_∞v
582	NO^-	nitric oxide anion	¹Δ	C_∞v
583	NO⁺	nitric oxide cation	¹Σ	C_∞v
584	NS^-	nitrogen sulfide anion	³Σ	C_∞v
585	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
586	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
587	PO	Phosphorus monoxide	²Π	C_∞v
588	PO^-	phosphorus monoxide anion	³Σ	C_∞v
589	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
590	PS	phosphorus sulfide	²Σ	C_∞v
591	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
592	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
593	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
594	VO	Vanadium monoxide	⁴Σ^-
595	AsO	Arsenic monoxide	²Π	C_∞v
596	NSe	Nitrogen monoselenide	²Π	C_∞v
597	AsS	Arsenic monosulfide	²Π	C_∞v
598	PSe	Phosphorus monoselenide	²Π	C_∞v
599	AsSe	Arsenic monoselenide	²Π	C_∞v
600	O₂	Oxygen diatomic	³Σ_g	D_∞h
601	O₂	Oxygen diatomic	¹Δ_g	D_∞h
602	O₂^-	oxygen diatomic anion	²Π	D_∞h
603	O₂^--	dioxygen dianion
604	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
605	SO	Sulfur monoxide	³Σ	C_∞v
606	SO	Sulfur monoxide	¹Σ	C_∞v
607	SO^-	sulfur monoxide anion	²Π	C_∞v
608	SO⁺	sulfur monoxide cation	²Π	C_∞v
609	S₂	Sulfur diatomic	³Σ_g	D_∞h
610	S₂	Sulfur diatomic	¹Σ	D_∞h
611	S₂^-	sulfur diatomic anion	²Π	D_∞h
612	S₂⁺	sulfur diatomic cation	²Π	D_∞h
613	SeO	Selenium monoxide	³Σ	C_∞v
614	SeO	Selenium monoxide	¹?	C_∞v
615	SeO^-	selenium monoxide anion	²Π	C_∞v
616	SeO⁺	selenium monoxide cation	²Π	C_∞v
617	SeS	Selenium monosulfide	³Σ	C_∞v
618	SeS^-	selenium monosulfide anion	²Π	C_∞v
619	SeS⁺	selenium monosulfide cation	²Π	C_∞v
620	TeO	Tellurium monoxide
621	Se₂	Selenium diatomic	³Σ_g	D_∞h
622	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
623	Se₂^-	selenium diatomic anion	²Π	D_∞h
624	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
625	Te₂	Tellurium diatomic
626	LiOH	lithium hydroxide	¹Σ	C_∞v
627	KOH	Potassium hydroxide	¹Σ	C_∞v
628	BeOH	beryllium monohydroxide	²A^'	C_s
629	BeOH	beryllium monohydroxide	²Σ	C_∞v
630	HBO	Boron hydride oxide	¹Σ	C_∞v
631	HBS	hydrogen boron sulfide	¹Σ	C_∞v
632	COH	Hydroxymethylidyne
633	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
634	HCO	Formyl radical	²A^'	C_s
635	HCO^-	formyl anion	¹A^'	C_s
636	HCO⁺	Formyl cation	¹Σ	C_∞v
637	HCS	Thioformyl radical	²A^'	C_s
638	HCS^-	Thioformyl anion	¹A^'	C_s
639	HCS⁺	Thioformyl cation	¹Σ	C_∞v
640	HNO	Nitrosyl hydride	¹A^'	C_s
641	HNO^-	Nitrosyl hydride anion	²A^"	C_s
642	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
643	NOH	Hydroxyimidogen	³A^"	C_s
644	NOH⁺	O-protonated nitric oxide	²A^'	C_s
645	HNS	Sulfur imide	¹A^'	C_s
646	HNS^-	Sulfur imide anion	²A	C_s
647	HO₂	Hydroperoxy radical	²A^"	C_s
648	HO₂^-	Hydroperoxy anion	¹A^'	C_s
649	HO₂⁺	Hydroperoxy cation	³A^"	C_s
650	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
651	HSO⁺	Sulfur Monoxide, S-protonated
652	SOH	Sulfur Hydroxide
653	SOH⁺	Sulfur Monoxide, protonated
654	HS₂	Thiosulfeno radical	²A^"	C_s
655	H₂CO	Formaldehyde	¹A₁	C_2v
656	H₂CO^-	formaldehyde anion	²A^'	C_s
657	H₂CO^-	formaldehyde anion
658	H₂CO⁺	formaldehyde cation	²B₂	C_2v
659	HOCH	hydroxycarbene	¹A^'	CS trans
660	HOCH	hydroxycarbene	¹A^'	CS cis
661	H₂CS	Thioformaldehyde	¹A₁	C_2v
662	H₂CS^-	thioformaldehyde anion
663	H₂CS^-	thioformaldehyde anion
664	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
665	H₂CSe	Selenoformaldehyde
666	H₂NO	nitroxide	²B₁	C_2v
667	H₂NO	nitroxide	²A^'	C_s
668	H₂O₂	Hydrogen peroxide	¹A	C₂
669	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
670	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
671	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
672	H₂OO	water oxide
673	HOSH	hydrogen thioperoxide
674	H₂S₂	Disulfane	¹A	C₂
675	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
676	H₂Se₂	hydrogen diselenide
677	CH₂OH	Hydroxymethyl radical	²A	C₁
678	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
679	CH₃O^-	methoxy anion	¹A₁	C_3v
680	CH₃O⁺	Methoxy cation	³A₁	C_3v
681	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
682	NH₂OH	hydroxylamine	¹A^'	C_s
683	NH₂OH⁺	Hydroxylamine cation
684	NH₃O	Ammonia Oxide	¹A₁	C_3v
685	H₂POH	Phosphinous acid	¹A₁^'	CS trans
686	H₂POH	Phosphinous acid	¹A₁^'	CS cis
687	H₃PO	Phosphine oxide	¹A₁	C_3v
688	NH₂SH	Thiohydroxylamine
689	NH₂SH	Thiohydroxylamine
690	NH₃S	sulfidoazane
691	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
692	CH₃OH	Methyl alcohol	¹A^'	C_s
693	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
694	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
695	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
696	CH₃OH⁺	Methyl alcohol cation	²A	C₁
697	CH₃SH	Methanethiol	¹A^'	C_s
698	CH₃SH⁺	Methanethiol cation	²A^"	C_s
699	SiH₃OH	silanol
700	NH₂OH₂⁺	protonated hydroxylamine
701	NH₃OH⁺	N-protonated hydroxylamine
702	H₂OH₂O	water dimer	¹A^'	C_s
703	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
704	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
705	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
706	LiF	lithium fluoride	¹Σ	C_∞v
707	LiCl	lithium chloride	¹Σ	C_∞v
708	LiCl^-	lithium chloride anion	²Σ	C_∞v
709	LiCl⁺	lithium chloride cation	²Π	C_∞v
710	NaF	sodium fluoride	¹Σ	C_∞v
711	NaF^-	sodium fluoride anion	²Σ	C_∞v
712	NaF⁺	sodium fluoride cation	²Σ	C_∞v
713	KF	Potassium Fluoride	¹Σ	C_∞v
714	NaCl	Sodium Chloride	¹Σ	C_∞v
715	NaCl^-	sodium chloride anion	²Σ	C_∞v
716	NaCl⁺	sodium chloride cation	²Π	C_∞v
717	KCl	Potassium Chloride	¹Σ	C_∞v
718	CuF	Copper monofluoride	¹Σ	C_∞v
719	LiBr	Lithium Bromide	¹Σ	C_∞v
720	LiBr^-	lithium bromide anion	²Σ	C_∞v
721	LiBr⁺	lithium bromide cation	²Π	C_∞v
722	CuCl	Copper monochloride	¹Σ	C_∞v
723	NaBr^-	sodium bromide anion	²Σ	C_∞v
724	NaBr⁺	sodium bromide cation	²Π	C_∞v
725	KBr	Potassium Bromide	¹Σ	C_∞v
726	LiI	Lithium Iodide
727	NaI	Sodium Iodide
728	LiF^-	lithium fluoride anion	²Σ	C_∞v
729	LiF⁺	lithium fluoride cation	²Π	C_∞v
730	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
731	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
732	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
733	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
734	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
735	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
736	TiCl	Titanium Monochloride	⁴Σ	C_∞v
737	ZnF	Zinc monofluoride	²Σ	C_∞v
738	ZnCl	Zinc monochloride	²Σ	C_∞v
739	CaBr	Calcium monobromide
740	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
741	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
742	BF	Boron monofluoride	¹Σ	C_∞v
743	BF^-	Boron monofluoride anion	²Π	C_∞v
744	BF⁺	Boron monofluoride cation	²Σ	C_∞v
745	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
746	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
747	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
748	BCl^-	boron monochloride anion	²Π	C_∞v
749	BCl⁺	boron monochloride cation	²Σ	C_∞v
750	AlCl	Aluminum monochloride	¹Σ	C_∞v
751	AlCl^-	aluminum monochloride anion	²Π	C_∞v
752	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
753	ScF	Scandium monofluoride	¹Σ	C_∞v
754	BBr	Boron monobromide	¹Σ	C_∞v
755	GaF	Gallium monofluoride	¹Σ	C_∞v
756	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
757	AlBr	Aluminum monobromide
758	GaCl	Gallium monochloride	¹Σ_G	C_∞v
759	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
760	AlI	Aluminum monoiodide
761	GaBr	Gallium monobromide
762	CF	Fluoromethylidyne	²Π	C_∞v
763	CF^-	carbon monofluoride anion	³Σ	C_∞v
764	CF^-	carbon monofluoride anion	¹Σ	C_∞v
765	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
766	CCl^-	carbon monochloride anion	³Σ	C_∞v
767	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
768	SiF	silicon monofluoride	²Π	C_∞v
769	SiF^-	silicon monofluoride anion	³Σ	C_∞v
770	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
771	SiCl	Clorosilylidyne	²Π	C_∞v
772	SiCl^-	silicon monochloride anion	³Σ	C_∞v
773	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
774	CBr	Carbon monobromide	²Π	C_∞v
775	GeF	Germanium monofluoride	²Π	C_∞v
776	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
777	GeCl	Germanium monochloride	²Π	C_∞v
778	GeCl⁺	Germanium monochloride cation
779	SiBr	Silicon monobromide	²Π	C_∞v
780	SiBr⁺	Silicon monobromide cation
781	NF	nitrogen fluoride	¹Σ	C_∞v
782	NF^-	nitrogen monofluorine anion	²Π	C_∞v
783	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
784	NCl	nitrogen monochloride	³Σ	C_∞v
785	NCl	nitrogen monochloride	¹Σ	C_∞v
786	NCl^-	nitrogen monochloride anion	²Π	C_∞v
787	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
788	PF	phosphorus monofluoride	¹Δ	C_∞v
789	PF^-	phosphorus monofluoride anion	²Π	C_∞v
790	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
791	PCl	phosphorus chloride	¹Σ	C_∞v
792	PCl^-	phosphorus monochloride anion	²Π	C_∞v
793	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
794	AsF	Arsenic monofluoride	³Σ	C_∞v
795	AsF	Arsenic monofluoride	¹Δ	C_∞v
796	NBr	nitrogen monobromide	³Σ^-	C_∞v
797	AsCl	Arsenic monochloride	³Σ	C_∞v
798	PBr	Phosphorus monobromide
799	FO	Oxygen monofluoride	²Π	C_∞v
800	FO^-	flourine oxide anion	¹Σ	C_∞v
801	FO⁺	fluorine monoxide cation	³Σ	C_∞v
802	ClO	Monochlorine monoxide	²Π	C_∞v
803	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
804	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
805	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
806	SF	Monosulfur monofluoride	²Π	C_∞v
807	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
808	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
809	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
810	SCl	sulfur monochloride	²Π	C_∞v
811	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
812	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
813	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
814	BrO	Bromine monoxide	²Π	C_∞v
815	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
816	BrO⁺	Bromine monoxide cation
817	SeF	Selenium monofluoride	²Π	C_∞v
818	SBr	Sulfur monobromide radical
819	SBr⁺	Sulfur monobromide cation
820	SeCl	Selenium monochloride	²Π	C_∞v
821	SeBr	Selenium monobromide
822	BrCl	Bromine monochloride	¹Σ	C_∞v
823	F₂	Fluorine diatomic	¹Σ_g	D_∞h
824	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
825	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
826	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
827	ClF^-	clorine monofluoride anion	²Σ	C_∞v
828	ClF⁺	clorine monofluoride cation	²Π	C_∞v
829	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
830	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
831	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
832	BrF	Bromine monofluoride	¹Σ	C_∞v
833	BrF^-	bromine fluoride anion	²Σ	C_∞v
834	BrF⁺	bromine fluoride cation	²Π	C_∞v
835	BrCl^-	bromine chloride anion	²Σ	C_∞v
836	BrCl⁺	bromine chloride cation	²Π	C_∞v
837	IF	Iodine monofluoride	¹Σ	C_∞v
838	Br₂	Bromine diatomic	¹Σ_g	D_∞h
839	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
840	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
841	ICl	Iodine monochloride	¹Σ	C_∞v
842	IBr	Iodine monobromide	¹Σ	C_∞v
843	I₂	Iodine diatomic	¹Σ_g	D_∞h
844	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
845	HCF	Fluoromethylene	¹A^'	C_s
846	HCF	Fluoromethylene	³A^"	C_s
847	HCCl	Chloromethylene	¹A^'	C_s
848	HCCl	Chloromethylene	³A^"	C_s
849	HSiF	fluorosilylene
850	HSiCl	Chlorosilylene
851	HSiBr	monobromosilylene
852	CHBr	bromomethylene	¹A^'	C_s
853	CHBr	bromomethylene	³A^"	C_s
854	HOF	Hypofluorous acid	¹A^'	C_s
855	HOCl	hypochlorous acid	¹A^'	C_s
856	HOCl⁺	hypochlorous acid cation
857	HOBr	Hypobromous acid	¹A^'	C_s
858	HOBr⁺	Hypobromous acid cation	²A^"	C_s
859	HOI	Hypoiodous acid
860	F₂H⁺	Fluorine, protonated	¹A^'	C_s
861	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
862	ClFH⁺	Chlorine fluoride, F-protonated
863	FClH⁺	Chlorine fluoride, Cl-protonated
864	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
865	CH₂Br	bromomethyl radical	²A^'	C_s
866	CH₂Br	bromomethyl radical
867	CH₂F	fluoromethyl radical	²A	C_s
868	CH₂F⁺	fluoromethyl cation
869	CH₂Cl⁺	chloromethyl cation
870	CH₂Cl	chloromethyl radical	²A^'	C_s
871	CH₂Cl	chloromethyl radical	²B₁	C_2v
872	NH₂F	monofluoroamine	¹A^'	C_s
873	NH₂Cl	chloramine	¹A^'	C_s
874	CH₃F⁺	methyl fluoride cation
875	CD₃F	methylfluoride-d3	¹A₁	C_3v
876	CH₃F	Methyl fluoride	¹A₁	C_3v
877	CD₃Cl	methyl chloride d3	¹A₁	C_3v
878	CH₃Cl	Methyl chloride	¹A₁	C_3v
879	SiH₃F	monofluorosilane	¹A₁	C_3v
880	SiH₃Cl	chlorosilane	¹A₁	C₁
881	CH₃Br	methyl bromide	¹A₁	C_3v
882	GeH₃F	monofluorogermane
883	GeH₃Cl	monochlorogermane
884	SiH₃Br	bromosilane	¹A₁	C_3v
885	CH₃I	methyl iodide	¹A₁	C_3v
886	SiH₃I	Silyl Iodide
887	NH₃Cl⁺	protonated monochloroammonia
888	CH₃ClH⁺	methyl chloride, protonated
889	NH₄Cl	Ammonium chloride
890	LiNe⁺	Lithium Neon cation
891	Ne₂	Neon diatomic	¹Σ_g	D_∞h
892	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
893	Ar₂	Argon diatomic	¹S_g	D_∞h
894	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
895	Li₃	Lithium trimer	²B₂	C_2v
896	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
897	C₃	carbon trimer	¹Σ_g	D_∞h
898	C₃	carbon trimer	¹A₁	C_2v
899	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
900	SiC₂	Silicon dicarbide
901	C₃H₃	cyclopropenyl radical	²A^'	C_s
902	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
903	C₃H₄	cyclopropene	¹A₁	C_2v
904	CH₂CCH₂	allene	¹A₁	D_2d
905	CH₃CCH	propyne	¹A^'	C_3v
906	C₃H₅	Allyl radical	²A₂	C_2v
907	C₃H₅	Allyl radical	²A^"	C_s
908	C₃H₅⁺	Allyl cation	¹A₁	C_2v
909	CH₃CHCH	1-propenyl radical	²A^'	C_s
910	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
911	C₃H₆	Cyclopropane	¹A₁^'	D_3h
912	CH₂CHCH₃	Propene	¹A^'	C_s
913	C₃H₇	n-Propyl radical	²A^"	C₁
914	C₃H₇⁺	cyclopropane, protonated
915	CH₃CHCH₃	Isopropyl radical	²A	C₂
916	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
917	C₃H₈	Propane	¹A₁	C_2v
918	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
919	Si₃H₈	trisilane
920	LiCN	lithium cyanide	¹Σ	C*V LiCN
921	LiCN	lithium cyanide	¹A^'	C_s
922	LiCN	lithium cyanide	¹Σ	C*V LiNC
923	NaCN	Sodium Cyanide	¹Σ	C_∞v
924	NaCN	Sodium Cyanide	¹A	C_s
925	NaCN	Sodium Cyanide	¹Σ	C_∞v
926	KCN	Potassium cyanide	¹Σ	C_∞v
927	KCN	Potassium cyanide	¹Σ	C_∞v
928	KCN	Potassium cyanide	¹A^'	C_s
929	ZnCN	Zinc monocyanide	²Σ	C_∞v
930	ZnNC	Zinc isocyanide	²Σ	C_∞v
931	AlCN	Aluminum monocyanide
932	AlNC	Aluminum isocyanide
933	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
934	CNN	Diazocarbene
935	NCN	Cyanoimidogen	³Σ_g	D_∞h
936	NCN	Cyanoimidogen	¹Σ_g	D_∞h
937	N₃	azide radical	²Π_g	D_∞h
938	N₃^-	azide anion	¹Σ_G	D_∞h
939	N₃⁺	azide cation	³Σ_g	D_∞h
940	N₃⁺	azide cation	³Σ	C_∞v
941	HCCN	cyanomethylene	³A^"	C_s
942	HCCN	cyanomethylene	³Σ	C_∞v
943	HCCN	cyanomethylene
944	HN₃	hydrogen azide	¹A^'	C_s
945	HN₃⁺	Hydrazoic acid cation
946	HNCNH	diiminomethane	¹A	C₂
947	CH₂N₂	diazirine	¹A₁	C_2v
948	NH₂CN	cyanamide	¹A₁	C_2v
949	HNNNH⁺	1,2-Triazadienium
950	NH₂NN⁺	hydrazoic acid, protonated
951	CH₃CN	Acetonitrile	¹A₁	C_3v
952	CH₃CN^-	acetonitrile anion	²E	C_3v
953	CH₃CN^-	acetonitrile anion	²A^'	C_s
954	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
955	CH₃NC	methyl isocyanide	¹A₁	C_3v
956	CHNCH₂	2H-Azirine
957	CHNHCH	1H-Azirine
958	H₂CCNH	Ethenimine
959	H₂CNCH	methyleneaminomethylene
960	HCCNH₂	Ethynamine
961	HCNCH₂⁺	2H-Azirine cation
962	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
963	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
964	NH₂CNH⁺	cyanamide, cn protonated
965	NH₃CN⁺	cyanamide, amine protonated
966	CH₂CHNH	vinylazine	²A^"	CS cis
967	CH₂CHNH	vinylazine	²A^"	CS trans
968	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
969	NHCHNH₂	aminomethanimine	¹A	C₁
970	CH₂CHNH₂	aminoethene	¹A	C₁
971	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
972	CH₃CHNH	ethanimine	¹A^'	CS NH up
973	CH₃CHNH	ethanimine	¹A^'	CS NH down
974	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
975	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
976	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
977	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
978	CH₃CH₂NH₂	Ethylamine
979	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
980	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
981	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
982	Li₂O	dilithium oxide	¹Σ_g	D_∞h
983	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
984	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
985	Li₂S	dilithium sulfide	¹A₁	C_2v
986	Na₂O	disodium monoxide	¹Σ_g	Linear
987	Na₂O	disodium monoxide	¹A₁	C_2v
988	Na₂S	Sodium sulfide
989	Na₂S	Sodium sulfide
990	LiO₂	Lithium dioxide
991	NaO₂	Sodium superoxide
992	CCO	Dicarbon monoxide	³Σ	C_∞v
993	CCO	Dicarbon monoxide	¹Π	C_∞v
994	CNO^-	fulminate	¹Σ	C_∞v
995	NCO	isocyanato radical	²Π	C_∞v
996	NCO^-	cyanate	¹Σ	C_∞v
997	SCN	thiocyanato radical	²Π	C_∞v
998	SCN^-	thiocyanide anion	¹Σ	C_∞v
999	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1000	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1001	N₂O	Nitrous oxide	¹Σ	C_∞v
1002	N₂O^-	Nitrous oxide anion	²A^'	C_s
1003	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1004	NNS	Nitrogen sulfide	¹Σ	C_∞v
1005	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1006	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1007	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1008	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1009	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1010	OCS	Carbonyl sulfide	¹Σ	C_∞v
1011	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1012	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1013	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1014	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1015	TiO₂	Titanium dioxide	¹A₁	C_2v
1016	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1017	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1018	OCSe	Carbonyl selenide	¹Σ	C_∞v
1019	SCSe	Carbon sulfide selenide
1020	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1021	CSe₂	Carbon diselenide	¹A₁	D_∞h
1022	SCTe	Carbon sulfide Telluride
1023	NO₂	Nitrogen dioxide	²A₁	C_2v
1024	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1025	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1026	NSO	sulfinyl amidogen
1027	PO₂	Phosphorus dioxide	²A₁	C_2v
1028	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1029	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1030	SNO	Nitrogen oxide sulfide
1031	AsO₂	Aresenic dioxide	²A₁	C_2v
1032	O₃	Ozone	¹A₁	C_s
1033	O₃^-	Ozone anion	²B₁	C_2v
1034	SO₂	Sulfur dioxide	¹A₁	C_2v
1035	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1036	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1037	SSO	Disulfur monoxide	¹A^'	C_s
1038	S₃	Sulfur trimer	¹A₁	C_2v
1039	S₃	Sulfur trimer
1040	S₃^-	Sulfur trimer anion	²B₁	C_2v
1041	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1042	SeO₂	Selenium dioxide	¹A₁	C_2v
1043	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1044	TeO₂	Tellurium Dioxide
1045	HCCO	ketenyl radical	²Π	C_∞v
1046	HCCO	ketenyl radical	²A^"	C_s
1047	HCNO	fulminic acid	¹Σ	C_∞v
1048	HCNO	fulminic acid	¹A^'	C_s
1049	HOCN	cyanic acid	¹A^'	C_s
1050	HNCS	Isothiocyanic acid
1051	HNCS	Isothiocyanic acid
1052	HSCN	thiocyanic acid	¹A^'	C_s
1053	HCO₂^-	formate anion	¹A₁	C_2v
1054	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1055	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1056	HCOO	formate neutral radical	²A^'	C_s
1057	HOCO	Hydrocarboxyl radical	¹A^'	cis
1058	HOCO	Hydrocarboxyl radical	¹A^'	trans
1059	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1060	O₃H⁺	protonated ozone	¹A^'	C_s
1061	O₃H⁺	protonated ozone
1062	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1063	C₂H₂O	Oxirene	¹A₁	C_2v
1064	CH₂CO	Ketene	¹A₁	C_2v
1065	CH₂CO⁺	Ketene cation	²B₁	C_2v
1066	CH₂CS	Thioketene
1067	Be(OH)₂	Beryllium hydroxide
1068	Be(OH)₂	Beryllium hydroxide
1069	Be(OH)₂	Beryllium hydroxide
1070	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1071	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1072	NH₂NO	Nitrosamide	¹A	C₁
1073	CH₂O₂	Dioxirane	¹A₁	C_2v
1074	H₂COO	Dioxymethyl radical	²A^'	C_s
1075	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1076	HCOOH	Formic acid	¹A^'	C_s
1077	HCOOH	Formic acid
1078	H₂O₃	Hydrogen trioxide	¹A	C₂
1079	HSSSH	trisulfane	¹A	C₂
1080	HSSSH	trisulfane	¹A^'	C_s
1081	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1082	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1083	BH₃CO	Borane carbonyl	¹A₁	C_3v
1084	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1085	CH₂CHO	Vinyloxy radical	²A^"	C_s
1086	CH₂COH⁺	ketene, protonated
1087	CH₃CO	Acetyl radical	²A^'	C_s
1088	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1089	CH₂NOH	formaldoxime	¹A^'	C_s
1090	CH₃NO	nitrosomethane	¹A^'	C_s
1091	CHONH₂	formamide	¹A^'	Planar
1092	CHONH₂	formamide	¹A	Non-Planar
1093	CNOH₃	1,2-oxaziridine	¹A	C₁
1094	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1095	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1096	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1097	CHSNH₂	thioformamide
1098	NHCHSH	Methanimidothioic acid
1099	CH₂OOH	CH2OOH radical	²A	C₁
1100	CH₃OO	methylperoxy radical	²A^"	C_s
1101	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1102	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1103	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1104	C₂H₄O⁺	ethylene oxide cation
1105	CH₂CHOH	ethenol	¹A^'	C_s
1106	CH₃CHO	Acetaldehyde	¹A^'	C_s
1107	CH₃CHO⁺	acetaldehyde cation
1108	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1109	C₂H₄S	Thiirane	¹A₁	C_2v
1110	CH₂CHSH	Ethenethiol
1111	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1112	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1113	NH₂CHOH⁺	Formamide, O-protonated
1114	CH₂(OH)₂	methanediol	¹A	C₂
1115	CH₃SSH	Hydrogen methyl disulfide
1116	HSCH₂SH	Methanedithiol
1117	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1118	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1119	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1120	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1121	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1122	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1123	CH₃OCH₂	methoxymethyl radical	²A	C₁
1124	NH₂CH₂OH	aminomethanol
1125	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1126	CH₃CH₂SH	ethanethiol	¹A	C₁
1127	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1128	CH₃SCH₃⁺	dimethyl sulfide cation
1129	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1130	CuF₂	Copper difluoride	²Π_g	D_∞h
1131	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1132	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1133	BrCN	Cyanogen bromide	¹Σ	C_∞v
1134	ICN	Cyanogen iodide	¹Σ	C_∞v
1135	FBO	Boron monofluoride monoxide
1136	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1137	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1138	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1139	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1140	BeBr₂	Beryllium bromide
1141	CaBr₂	Calcium dibromide
1142	FCO	Carbonyl fluoride	²A^'	C_s
1143	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1144	ClCO	carbonyl monochloride	²A^'	C_s
1145	BF₂	Boron difluoride radical	²A₁	C_2v
1146	FNO	Nitrosyl fluoride	¹A^'	C_s
1147	ClNO	Nitrosyl chloride	¹A^'	C_s
1148	FNS	Thionitrosyl fluoride	¹A^'	C_s
1149	FSN	Thiazyl fluoride	¹A^'	C_s
1150	OPCl	Phosphorus oxychloride
1151	BrNO	Nitrosyl bromide	¹A^'	C_s
1152	INO	Nitrosyl iodide	¹A^'	C_s
1153	CF₂	Difluoromethylene	¹A₁	D_∞h
1154	CF₂	Difluoromethylene	³B₁	C_2v
1155	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1156	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1157	CFCl	chlorofluoromethylene	¹A^'	C_s
1158	SiF₂	Silicon difluoride	¹A₁	C_2v
1159	SiF₂	Silicon difluoride	³B₁	C_2v
1160	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1161	CCl₂	dichloromethylene	¹A₁	C_2v
1162	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1163	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1164	GeF₂	Germanium difluoride	¹A₁	C_2v
1165	GeCl₂	Germanium dichloride	¹A₁	C_2v
1166	CBr₂	dibromomethylene	¹A₁	C_2v
1167	CBr₂	dibromomethylene	³B₁	C_2v
1168	FOO⁺	Fluorine dioxide cation
1169	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1170	OClO	Chlorine dioxide	²B₁	D_∞h
1171	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1172	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1173	ClSO	Sulfur chloride oxide	²A^"	C_s
1174	BrOO	Bromine dioxide
1175	OBrO	Bromine dioxide radical	²B₁	C_2v
1176	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1177	PF₂	Phosphorus difluoride
1178	PF₂⁺	Phosphorus difluoride cation
1179	FClO	chlorosyl fluoride	¹A^'	C_s
1180	ClOF	Chlorine hypofluorite	¹A^'	C_s
1181	SF₂	sulfur difluoride	¹A₁	C_2v
1182	SF₂^-	sulfur difluoride anion	²A^'	C_s
1183	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1184	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1185	SCl₂	Sulfur dichloride	¹A₁	C_2v
1186	SeF₂	Selenium difluoride
1187	BrOCl	Bromine hypochlorite	¹A^'	C_s
1188	SeCl₂	Selenium Dichloride
1189	SBr₂	Sulfur dibromide
1190	SeBr₂	Selenium dibromide
1191	BrOBr	Bromine oxide	¹A₁	C_2v
1192	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1193	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1194	Br₃^-	tribromide anion
1195	I₃^-	triiodide
1196	SFCl	Sulfur chloride fluoride
1197	HCCF	Fluoroacetylene	¹Σ	C_∞v
1198	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1199	HCCCl	Chloroacetylene	¹Σ	C_∞v
1200	HCCBr	bromoacetylene	¹Σ	C_∞v
1201	HFCO	formyl fluoride	¹A^'	C_s
1202	HFCO⁺	formyl fluoride cation	²A^'	C_s
1203	COHCl	Formyl chloride	¹A^'	C_s
1204	COHBr	Formyl bromide	¹A^'	C_s
1205	CHCl₂	dichloromethyl radical	²B₁	C_2v
1206	CHCl₂	dichloromethyl radical	²A^'	C_s
1207	CHF₂	difluoromethyl radical	²A	C_s
1208	CHF₂⁺	difluoromethyl cation
1209	CHFCl	Chlorofluoromethyl radical
1210	CHFCl⁺	Chlorofluoromethyl cation
1211	CHCl₂⁺	dichloromethyl cation
1212	CHBr₂	dibromomethyl radical
1213	HOClO	Chlorous acid	¹A	C₁
1214	NHF₂	difluoramine
1215	NHCl₂	dichloroamine
1216	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1217	CH₂FCl	fluorochloromethane	¹A^'	C_s
1218	SiH₂F₂	difluorosilane
1219	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1220	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1221	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1222	CH₂FI	fluoroiodomethane
1223	CH₂Br₂	dibromomethane	¹A₁	C_2v
1224	CH₂ClI	chloroiodomethane
1225	CH₂BrI	bromoiodomethane
1226	CH₂I₂	Diiodomethane
1227	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1228	CH₃MgBr	Methyl Magnesium Bromide
1229	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1230	C₂H₃I	Vinyl iodide
1231	CH₂FOH	fluoromethanol
1232	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1233	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1234	CHClCH₃	1-chloroethyl radical	²A	C₁
1235	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1236	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1237	XeF₂	Xenon difluoride
1238	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1239	C₄	Carbon tetramer	³Σ_g	D_∞h
1240	C₄	Carbon tetramer
1241	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1242	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1243	C₄H₂	Diacetylene	¹A_G	C_∞v
1244	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1245	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1246	C₄H₄	cyclobutadiene	¹A_g	D_2h
1247	C₄H₄	Tetrahedrane
1248	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1249	C₄H₆	1-Methylcyclopropene	¹A	C₁
1250	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1251	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1252	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1253	C₄H₈	methylcyclopropane	¹A^'	C_s
1254	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1255	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1256	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1257	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1258	Li₃N	trilithium nitride	¹A^'	D_3h
1259	Li₃N	trilithium nitride	¹A₁	C_3v
1260	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1261	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1262	As₄	Arsenic tetramer	¹A₁	T_d
1263	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1264	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1265	H₂CNCN	cyanamide, methylene
1266	HNCCNH	Ethenediimine
1267	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1268	CH₃N₃	methyl azide	¹A^'	C_s
1269	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1270	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1271	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1272	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1273	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1274	CH₅N₃	Guanidine	¹A	C₁
1275	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1276	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1277	H₂NCHCHNH₂	diaminoethylene
1278	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1279	CH₆N₃⁺	guanidinium	¹A₁	D₃
1280	CH₇N₃	triaminomethane
1281	C₄H₈	cyclobutane	¹A₁	D_2d
1282	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1283	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1284	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1285	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1286	N(SiH₃)₃	trisilylamine
1287	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1288	(CH₃)₃NH⁺	protonated trimethyl amine
1289	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1290	Na₂O₂	disodium dioxide
1291	K₂O₂	dipotassium dioxide
1292	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1293	ONNO	NO dimer	¹A_g	trans C2H
1294	ONNO	NO dimer	¹A₁	cis C2V
1295	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1296	CO₃^--	carbonate	¹A₁^'	D_3h
1297	CS₃^--	Carbonotrithioate
1298	NO₃^-	nitrate anion	¹A₁^'	D_3h
1299	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1300	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1301	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1302	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1303	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1304	SO₃^--	Sulfate dianion
1305	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1306	SeO₃	selenium trioxide	¹A₁^'	D_3h
1307	S₄	Sulfur tetramer
1308	S₄	Sulfur tetramer
1309	S₄	Sulfur tetramer
1310	TeO₃	Tellurium trioxide
1311	HCO₃^-	bicarbonate anion
1312	HNO₃	Nitric acid	¹A^'	C_s
1313	HSO₃	Hydroxysulfonyl radical	²A	C₁
1314	NH₂NO₂	nitramide	¹A^'	C_s
1315	C₃H₂O	Propadienal
1316	C₃H₂O	Propadienal
1317	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1318	H₂CO₃	Carbonic acid	¹A₁	C_2v
1319	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1320	H₂SO₃	Sulfurous acid	¹A^'	C_s
1321	CH₃NCO	methylisocyante
1322	HOCH₂CN	cyanomethanol
1323	CH₃COO^-	acetate anion	¹A^'	eclipsed
1324	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1325	NH₂COOH	Carbamic acid	¹A^'	C_s
1326	NH₂COOH	Carbamic acid	¹A	C₁
1327	H₃BO₃	Boric acid	¹A^'	C_3h
1328	H₃AlO₃	Aluminum hydroxide
1329	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1330	C₃H₄O	allenol	¹A^'	C_s
1331	CH₂CHCHO	Acrolein	¹A^'	C_s
1332	CH₂CHCHO	Acrolein
1333	NH₂CONH₂	Urea	¹A	C₂
1334	NH₂CONH₂	Urea	¹A^'	C_s
1335	NH₂CONH₂	Urea	¹A₁	C_2v
1336	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1337	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1338	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1339	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1340	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1341	CH₂C(OH)NH₂	1-amino vinyl alchohol
1342	CH₃C(OH)=NH	Ethaninidic acid
1343	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1344	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1345	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1346	CH₃CSNH₂	Ethanethioamide
1347	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1348	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1349	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1350	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1351	C₃H₅OH	Cyclopropanol	¹A	C₁
1352	C₃H₆O	2-Propen-1-ol	¹A	C₁
1353	C₃H₆O	Acetone enol	¹A^'	C_s
1354	C₃H₆O	Oxetane	¹A₁	C_2v
1355	C₃H₆O	Oxetane	¹A^'	C_s
1356	CH₃CH₂CHO	Propanal	¹A^'	C_s
1357	CH₃COCH₃^-	acetone anion	²A^'	C_s
1358	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1359	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1360	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1361	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1362	C₃H₇OH	1-Propanol
1363	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1364	Li₂F₂	Lithium fluoride dimer
1365	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1366	FNO₂	Nitryl fluoride	¹A₁	C_2v
1367	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1368	ClONO	chlorine nitrite	¹A^'	CS cis
1369	BrONO	Bromine nitrite	¹A^'	CS trans
1370	CF₂O	Carbonic difluoride	¹A₁	C_2v
1371	CF₂O⁺	Carbonic difluoride cation
1372	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1373	Cl₂CS	Thiophosgene	¹A₁	C_2v
1374	COBr₂	Carbonic dibromide	¹A₁	C_2v
1375	BF₃	Borane, trifluoro-	¹A^'	D_3h
1376	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1377	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1378	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1379	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1380	BF₃⁺	boron trifluoride cation
1381	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1382	BClF₂	Chlorodifluoroborane
1383	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1384	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1385	BCl₃⁺	Boron Trichloride cation
1386	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1387	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1388	BBr₃	Boron tribromide	¹A₁^'	D_3h
1389	ClO₃^-	chlorate anion	¹A₁	C_3v
1390	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1391	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1392	CF₂Cl	difluorochloromethyl radical
1393	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1394	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1395	CFCl₂	dichlorofluoromethyl radical
1396	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1397	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1398	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1399	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1400	CBr₃	tribromomethyl radical
1401	FOOF	Perfluoroperoxide	¹A	C₂
1402	ClO₂F	Chloryl fluoride	¹A^'	C_s
1403	F₂SO	Thionyl Fluoride	¹A^'	C_s
1404	ClOOCl	Dichlorine dioxide	¹A	C₂
1405	FSSF	Difluorodisulfane	¹A	C₂
1406	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1407	SOCl₂	thionyl chloride	¹A^'	C_s
1408	SSCl₂	Thiothionyl chloride
1409	SeOCl₂	selenium oxychloride	¹A^'	C_s
1410	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1411	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1412	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1413	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1414	NCl₃	nitrogen trichloride	¹A₁	C_3v
1415	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1416	SbF₃	Antimony Trifluoride
1417	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1418	SbCl₃	Antimony Trichloride
1419	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1420	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1421	NI₃	Nitrogen triiodide
1422	PI₃	Phosphorus triiodide
1423	SF₃	Sulfur trifluoride	²A^'	C_s
1424	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1425	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1426	BrF₃	Bromine trifluoride	¹A₁	C_2v
1427	IF₃	iodone trifluoride
1428	HClO₃	Chloric Acid	¹A^'	C_s
1429	HClO₃	Chloric Acid	¹A	C₁
1430	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1431	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1432	SiHF₃	trifluorosilane
1433	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1434	CDCl₃	trichloromethane-d	¹A₁	C_3v
1435	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1436	CHFClBr	fluorochlorobromomethane	¹A	C₁
1437	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1438	CHF₂I	difluoroiodomethane
1439	CHBr₂F	dibromofluoromethane
1440	CHFClI	fluorochloroiodomethane
1441	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1442	CHBr₃	bromoform	¹A₁	C_3v
1443	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1444	AsF₃H⁺	Arsenic trifluoride, protonated
1445	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1446	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1447	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1448	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1449	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1450	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1451	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1452	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1453	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1454	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1455	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1456	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1457	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1458	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1459	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1460	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1461	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1462	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1463	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1464	CH₂CHCH₂F	Allyl Fluoride
1465	CH₂CHCH₂F	Allyl Fluoride
1466	CH₃CHCHF	trans-1-Fluoro-1-propene
1467	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1468	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1469	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1470	CH₂FCH₂OH	2-fluoroethanol
1471	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1472	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1473	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1474	CH₂FCH₂CH₃	1-Fluoropropane
1475	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1476	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1477	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1478	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1479	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1480	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1481	B₅H₉	pentaborane9
1482	C₅H₄	pentatetraene
1483	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1484	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1485	C₅H₆	Propellane	¹A₁	D_3h
1486	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1487	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1488	C₅H₈	1,4-Pentadiene	¹A	C₂
1489	C₅H₈	1-pentyne	¹A^'	C_s
1490	C₅H₈	Bicyclo[1.1.1]pentane
1491	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1492	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1493	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1494	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1495	C₃H₂N₂	Malononitrile	¹A₁	C_s
1496	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1497	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1498	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1499	C₄H₄N	pyrrolide radical	²A₂	C_2v
1500	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1501	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1502	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1503	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1504	C₄H₅N	Pyrrole	¹A₁	C_2v
1505	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1506	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1507	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1508	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1509	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1510	C₄H₉N	Pyrrolidine	¹A^'	C_s
1511	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1512	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1513	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1514	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1515	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1516	B₂O₃	diboron trioxide
1517	B₂O₃	diboron trioxide
1518	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1519	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1520	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1521	PO₄^---	phosphate	¹A₁	T_d
1522	SO₄^--	sulfate	¹A₁	T_d
1523	HOONO₂	peroxy nitric acid	¹A	C₁
1524	HSO₄^-	bisulfate anion	¹A^'	C_s
1525	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1526	CHOCOOH	oxo acetic acid	¹A^'	C_s
1527	CHOOCHO	diformyl ether
1528	H₂SeO₄	Selenic acid	¹A	C₂
1529	C₃H₃NO	Isoxazole	¹A^'	C_s
1530	C₃H₃NO	Oxazole	¹A^'	C_s
1531	C₃H₃NS	Thiazole
1532	H₃PO₄	Phosphoric Acid	¹A	C₃
1533	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1534	C₄H₄Se	selenophene
1535	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1536	C₃H₄O₂	propanedial	¹A	C₁
1537	C₃H₄O₂	propenalol	¹A^'	C_s
1538	HOCHCCHOH	allenediol	¹A	C₂
1539	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1540	C₂H₄O₃	trioxolane124	¹A	C₂
1541	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1542	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1543	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1544	H₂NCH₂COOH	Glycine	¹A^'	C_s
1545	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1546	C₄H₆O	cis-2-butenal	¹A	C_s
1547	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1548	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1549	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1550	CH₂CHSCHCH₂	Divinyl sulfide
1551	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1552	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1553	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1554	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1555	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1556	C₃H₇NO	dimethylformamide	¹A^'	C_s
1557	C₄H₈O	Cyclobutanol	¹A^'	C₁
1558	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1559	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1560	C₄H₁₀O	1-Butanol	¹A^'	C_s
1561	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1562	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1563	C₄H₉SH	1-Butanethiol
1564	ClONO₂	Chlorine nitrate	¹A^'	C_s
1565	BrONO₂	Bromine nitrate	¹A^'	C_s
1566	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1567	ClO₄^-	perchlorate anion	¹A₁	T_d
1568	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1569	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1570	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1571	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1572	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1573	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1574	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1575	CBrCl₂F	bromodichlorofluoromethane
1576	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1577	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1578	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1579	CBr₂ClF	dibromochlorofluoromethane
1580	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1581	CCl₃I	trichloroiodomethane
1582	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1583	CFClBrI	fluorochlorobromoiodomethane
1584	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1585	CF₂I₂	difluorodiiodomethane
1586	CBr₄	Carbon tetrabromide	¹A₁	T_d
1587	CCl₂I₂	dichlorodiiodomethane
1588	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1589	GeBr₄	Germanium tetrabromide
1590	CI₄	tetraiodomethane
1591	SiI₄	silicon tetraiodide
1592	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1593	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1594	SeF₄	Selenium tetrafluoride
1595	SCl₄	Sulfur tetrachloride
1596	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1597	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1598	HClO₄	perchloric acid	¹A	C_s
1599	CF₃OH	trifluoromethanol	¹A^'	C_s
1600	CH₂ClCCCl	1,3-dichloropropyne
1601	CHCl₂CCH	3,3-dichloropropyne
1602	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1603	CHCl₂CHO	dichloroacetaldehyde
1604	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1605	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1606	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1607	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1608	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1609	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1610	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1611	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1612	CH₂FCH₂CH₂F	1,3-difluoropropane
1613	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1614	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1615	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1616	XeF₄	Xenon tetrafluoride
1617	C₂H₂N₂O	Furazan
1618	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1619	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1620	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1621	C₆H₄	Benzyne	¹A₁	C_2v
1622	C₆H₅^-	phenyl anion	¹A₁	C_2v
1623	C₆H₆	Prismane
1624	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1625	C₆H₆	Benzvalene	¹A₁	C_2v
1626	C₆H₆	Dewar Benzene
1627	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1628	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1629	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1630	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1631	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1632	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1633	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1634	C₆H₁₀	cyclohexene	¹A	C₂
1635	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1636	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1637	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1638	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1639	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1640	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1641	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1642	C₆H₁₂	Cyclohexane	¹A	twist boat
1643	C₆H₁₂	hex-1-ene	¹A^'	C_s
1644	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1645	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1646	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1647	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1648	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1649	B₃N₃H₆	borazine	¹A₁^'	D_3h
1650	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1651	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1652	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1653	C₅H₁₁N	Piperidine	¹A^'	NH axial
1654	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1655	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1656	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1657	C₃H₂O₃	vinylene carbonate
1658	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1659	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1660	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1661	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1662	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1663	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1664	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1665	C₅H₆O	2H-Pyran
1666	C₅H₆O	2-methylfuran	¹A^'	C_s
1667	C₅H₆O	3-Methylfuran	¹A^'	C_s
1668	C₅H₆O	Pentadienal
1669	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1670	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1671	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1672	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1673	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1674	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1675	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1676	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1677	C₃H₇ONO	Propyl nitrite	¹A	C₁
1678	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1679	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1680	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1681	C₅H₈O	Cyclopentanone	¹A	C₂
1682	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1683	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1684	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1685	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1686	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1687	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1688	C₅H₁₀O	Pentanal	¹A^'	C₁
1689	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1690	C₅H₁₂O	3-Pentanol	¹A	C₁
1691	C₄F₂	difluorobutadiyne
1692	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1693	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1694	C₂ClF₃	Ethene, chlorotrifluoro-
1695	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1696	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1697	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1698	C₂Br₄	tetrabromoethene
1699	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1700	SiF₅^-	silicon pentafluoride anion
1701	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1702	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1703	SF₅	Sulfur pentafluoride	²A₁	C_4v
1704	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1705	BrF₅	bromine pentafluoride	¹A₁	C_4v
1706	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1707	IF₅	pentafluoroiodine
1708	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1709	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1710	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1711	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1712	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1713	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1714	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1715	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1716	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1717	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1718	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1719	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1720	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1721	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1722	C₄H₈O₂	Butanoic acid	¹A	C₁
1723	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1724	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1725	C₇H₈	Norbornadiene	¹A₁	C_2v
1726	C₇H₁₂	Norbornane	¹A₁	C_2v
1727	C₇H₁₄	cycloheptane	¹A	C₂
1728	C₇H₁₆	2-methylhexane	¹A	C₁
1729	CH(CN)₃	tricyanomethane
1730	HN=C=C(CN)₂	Dicyanoketenimine
1731	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
1732	C₆H₁₃N	cyclohexanamine	¹A	C₁
1733	C₆H₁₅N	triethylamine	¹A	C₃
1734	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1735	C₅H₄O₂	furfural	¹A^'	OCCO cis
1736	C₅H₄O₂	furfural	¹A^'	OCCO trans
1737	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1738	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1739	C₅H₈O₂	Acetylacetone	¹A	C₂
1740	C₇H₁₀	Norbornene
1741	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1742	C₆H₁₂O	Oxepane
1743	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1744	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1745	F₂CCCF₂	tetrafluoroallene
1746	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1747	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1748	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1749	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1750	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1751	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1752	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1753	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1754	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1755	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1756	C₆H₅Br	bromobenzene	¹A₁	C_2v
1757	C₈H₆	Calicene	¹A₁	C_2v
1758	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1759	C₈H₆	Pentalene	¹A_g	C_2h
1760	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1761	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1762	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1763	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1764	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1765	S₄N₄	Tetrasulfur tetranitride
1766	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1767	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1768	C₅H₉NO₂	Proline	¹A	C₁
1769	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1770	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1771	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1772	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1773	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1774	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1775	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1776	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1777	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1778	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1779	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1780	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1781	C₆H₄Cl₂	1,4-dichlorobenzene
1782	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1783	C₉H₈	Indene	¹A^'	C_s
1784	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1785	C₉H₂₀	Nonane	¹A₁	C_2v
1786	C(CN)₄	tetracyanomethane	¹A₁	T_d
1787	C₅H₄N₄	purine	¹A	C_s
1788	C₈H₇N	Indole	¹A^'	C_s
1789	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1790	C₆H₅COOH	benzoic acid	¹A^'	C_s
1791	CH₃COC₆H₅	acetophenone	¹A	C₁
1792	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1793	C₃F₆	hexafluoropropene
1794	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1795	C₈H₁₈O	1-Octanol
1796	C₁₀H₈	Azulene	¹A₁	C_2v
1797	C₁₀H₈	naphthalene	¹A_g	D_2h
1798	C₁₀H₁₀	bullvalene
1799	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1800	C₁₀H₂₂	Decane	¹A_G	C_2h
1801	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1802	C₄F₆	perfluorobutadiene	¹A	C₂
1803	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1804	C₁₂H₈	biphenylene	¹A_g	D_2h
1805	C₁₂H₁₀	Heptalene	¹A	C₂
1806	S₂F₁₀	disulphur decafluoride
1807	C₁₄H₁₄	Bibenzyl	¹A	C₂
1808	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1809	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1810	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1811	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1812	C₂₄H₁₂	Coronene	¹A_1G	D_6h

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	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	HeH	Helium hydride	heh
8	Ca	Calcium atom	ca
9	Zn^-	Zinc atom anion	zn-
10	Zn⁺	Zinc atom cation	zn+
11	AlH	aluminum monohydride	alh
12	BH₂	boron dihydride	bh2
13	AlH₂	aluminum dihydride	alh2
14	Ti^-	Titanium atom anion	ti-
15	Ti⁺	Titanium atom cation	ti+
16	SiH₂	silicon dihydride	sih2
17	SiH₄⁺	Silane cation	sih4+
18	NH	Imidogen	nh
19	ND₂	Amidogen-d2	nd2
20	PH₂	Phosphino radical	ph2
21	ND₃	Ammonia-d3	nd3
22	Cr	Chromium atom	cr
23	DO	Hydroxyl-d	od
24	DS	Mercapto-d	ds
25	D₂O	Deuterium oxide	d2o
26	D₂S	Hydrogen sulfide-d2	d2s
27	Mn	Manganese atom	mn
28	I^-	Iodine atom anion	iodine-
29	I⁺	Iodine atom cation	iodine+
30	DCl	Hydrochloric acid-d	dcl
31	HI⁺	Hydrogen iodide cation	hi+
32	H₂I⁺	Iodonium	h2i+
33	Fe	Iron atom	fe
34	NeH	neon hydrogen	neh
35	Co	Cobalt atom	cobalt
36	Ni	Nickel atom	ni
37	Li₂⁺	lithium diatomic cation	li2+
38	Cu₂	Copper diatomic	cu2
39	Al₂	Aluminum diatomic	al2
40	BC⁺	boron monocarbide cation	bc+
41	CH₃SiH₃	methyl silane	ch3sih3
42	CP	Carbon monophosphide	cp
43	SiN	Silicon nitride	sin
44	TiN	Titanium mononitride	tin
45	SbN	Antimony nitride	sbn
46	HCP	Phosphaethyne	hcp
47	HPO	Hydrogen phosphorus oxide	hpo
48	P₂H₄	Diphosphine	p2h4
49	CH₃PH₂	Methyl phosphine	ch3ph2
50	BeS	beryllium sulfide	bes
51	MgO	magnesium oxide	mgo
52	MgS	magnesium sulfide	mgs
53	AlO	Aluminum monoxide	alo
54	BS	boron sulfide	bs
55	AlS	Aluminum sulfide	als
56	SiO^-	silicon monoxide anion	sio-
57	NS	Mononitrogen monosulfide	ns
58	NaOH	sodium hydroxide	naoh
59	MgOH	magnesium hydroxide	mgoh
60	CaOH	Calcium monohydroxide	caoh
61	CH₃O	Methoxy radical	ch3o
62	CH₃S	thiomethoxy	ch3s
63	CH₃SeH	Methane selenol	ch3seh
64	H₂ONH₃	Water Ammonia Dimer	h2onh3
65	NaBr	Sodium Bromide	nabr
66	KI	Potassium Iodide	ki
67	BeF	Beryllium monofluoride	bef
68	BeCl	beryllium monochloride	becl
69	MgF	Magnesium monofluoride	mgf
70	CaF	Calcium monofluoride	caf
71	MgCl	magnesium monochloride	mgcl
72	CaCl	calcium monochloride	cacl
73	ZnF^-	Zinc monofluoride anion	znf-
74	ZnF⁺	Zinc monofluoride cation	znf+
75	BCl	boron monochloride	bcl
76	CCl	carbon monochloride	ccl
77	NF	nitrogen fluoride	nf
78	PF	phosphorus monofluoride	pf
79	PCl	phosphorus chloride	pcl
80	SbF	Antimony monofluoride	sbf
81	SbCl	Antimony monochloride	sbcl
82	IO	Iodine monoxide	io
83	DOCl	Hypochlorous acid-d	docl
84	FHF	Hydrogen difluoride	fhf
85	H₂F₂	Hydrogen fluoride dimer	h2f2
86	CH₃Cl⁺	Methyl chloride cation	ch3cl+
87	C₃H₃	Propargyl radical	propargyl
88	C₃H₃^-	Propargyl anion	c3h3-
89	C₃H₃⁺	cyclopropenyl cation	cpr+
90	CuCN	Copper cyanide	cucn
91	HCNN	diazomethyl radical	hcnn
92	CH₂NN	diazomethane	ch2nn
93	C₂H₅N	Aziridine	c2h5n
94	NH₂BHNH₂	diaminoborane	nh2bhnh2
95	CH₃NHCH₃	Dimethylamine	ch3nhch3
96	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
97	BO₂	Boron dioxide	bo2
98	SiO₂	silicon dioxide	sio2
99	O₃⁺	Ozone cation	o3+
100	CS₂H⁺	Carbon disulfide, protonated	cs2h+
101	HNCO	Isocyanic acid	hnco
102	HNNO	nitrosoazane	hnno
103	HNO₂	Nitrous acid	hno2
104	HNO₂⁺	nitrous acid cation	hno2+
105	HCCOH	ethynol	hccoh
106	CH₃CO^-	Acetyl anion	ch3co-
107	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
108	CH₃OOH	Methyl peroxide	ch3ooh
109	H₂OH₂CO	water formaldehyde dimer	h2oh2co
110	CH₃CH₂OH	Ethanol	etoh
111	CH₃OCH₃	Dimethyl ether	meome
112	CH₃OHH₂O	methanol water dimer	ch3ohh2o
113	H₂OCH₃OH	water methanol dimer	h2och3oh
114	FCN	Cyanogen fluoride	fcn
115	ClCN	chlorocyanogen	clcn
116	MgCl₂	Magnesium dichloride	mgcl2
117	ZnCl₂	Zinc dichloride	zncl2
118	CaF₂	Calcium difluoride	caf2
119	SiCl₂	Dichlorosilylene	sicl2
120	FOO	Dioxygen monofluoride radical	foo
121	ClOO	chloroperoxy radical	cloo
122	ClS₂	Sulfur chloride	cls2
123	NF₂	Difluoroamino radical	nf2
124	F₂O	Difluorine monoxide	f2o
125	Cl₂O	Dichlorine monoxide	cl2o
126	BHF₂	Difluoroborane	bhf2
127	BHCl₂	Borane, dichloro-	bhcl2
128	CH₂CHF⁺	fluoroethene cation	ch2chf+
129	C₂H₃Cl	Ethene, chloro-	ch2chcl
130	C₂H₃Br	vinyl bromide	c2h3br
131	C₂H₅F	fluoroethane	c2h5f
132	CH₃CH₂Cl	Ethyl chloride	c2h5cl
133	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
134	C₂H₅I	Ethyl iodide	c2h5i
135	C₄H₆	Cyclobutene	c822355
136	C₄H₆	Methylenecyclopropane	c6142730
137	CH₂CCHCH₃	1,2-Butadiene	butad12
138	CH₃CCCH₃	2-Butyne	c503173
139	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
140	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
141	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
142	B(CH₃)₃	trimethylborane	bme3
143	C(CH₃)₃	Tert-butyl radical	tbutyl
144	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
145	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
146	CH₃CH(CH₃)CH₃	Isobutane	isobutane
147	SiH(CH₃)₃	trimethylsilane	trimsi
148	P₄	Phosphorus tetramer	p4
149	C₃H₃N	acrylonitrile	ch2chcn
150	C₃H₇N	Cyclopropylamine	cpram
151	C₃H₇N	Azetidine	azet
152	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
153	N(CH₃)₃	Trimethylamine	trimeam
154	Li₂O₂	dilithium dioxide	li2o2
155	B₂O₂	Diboron dioxide	b2o2
156	CO₃	Carbon trioxide	co3
157	NO₃	Nitrogen trioxide	no3
158	C₂H₂CO	cyclopropenone	c2h2co
159	HCCCHO	2-propynal	hcccho
160	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
161	H₂CS₃	thiocarbonic acid	h2cs3
162	C₂H₃NO	Nitrosoethylene	c2h3no
163	CH₃ONO	Methyl nitrite	ch3ono
164	C₃H₄O	2-Propyn-1-ol	c107197
165	C₃H₄O	Cyclopropanone	cpone
166	C₃H₄O	Methylketene	c6004440
167	NH₂CONH₂⁺	Urea cation	urea+
168	NH₂CSNH₂	Thiourea	thiourea
169	CH₃COOH	Acetic acid	ch3cooh
170	CH₃OCHO	methyl formate	ch3ocho
171	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
172	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
173	HCOOHH₂O	Formic acid water dimer	hcoohh2o
174	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
175	CH₃CONH₂	Acetamide	acetamide
176	C₃H₆O	Propylene oxide	prox
177	CH₃COCH₃	Acetone	acetone
178	C₃H₆S	Thietane	thietane
179	C₃H₆S	Thiirane, methyl-	methiirane
180	C₂H₆O₂	1,2-Ethanediol	ethdiol
181	CH₃SOCH₃	Dimethyl sulfoxide	dmso
182	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
183	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
184	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
185	C₃H₇SH	1-Propanethiol	prsh
186	CH₃CHSHCH₃	2-Propanethiol	isoprsh
187	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
188	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
189	Na₂F₂	Sodium Fluoride Dimer	na2f2
190	Na₂Cl₂	Disodium dichloride	na2cl2
191	C₂F₂	difluoroacetylene	c2f2
192	C₂Cl₂	dichloroacetylene	c2cl2
193	ClNO₂	Nitryl chloride	clno2
194	N₂F₂	(Z)-Difluorodiazene	n2f2_z
195	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
196	CCl₂O	Phosgene	cl2co
197	AlF₂Cl	Aluminum chloride difluoride	alclf2
198	AlFCl₂	Aluminum dichloride fluoride	alcl2f
199	AlCl₃	Aluminum trichloride	alcl3
200	AlBr₃	Aluminum Bromide	albr3
201	ClO₃	Chlorine trioxide	clo3
202	BrO₃^-	Bromate anion	bro3-
203	CF₃	Trifluoromethyl radical	cf3
204	CCl₃	Trichloromethyl radical	ccl3
205	PF₃	Phosphorus trifluoride	pf3
206	PCl₃	Phosphorus trichloride	pcl3
207	AsBr₃	Arsenic tribromide	asbr3
208	ClSSCl	Disulfur dichloride	s2cl2
209	CHCl₃	Chloroform	chcl3
210	SiHCl₃	Trichlorosilane	sihcl3
211	CHCl₂I	dichloroiodomethane	chcl2i
212	CHI₃	Iodoform	chi3
213	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
214	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
215	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
216	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
217	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
218	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
219	CH₃COF	Acetyl fluoride	ch3cof
220	CH₃COCl	Acetyl Chloride	ch3cocl
221	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
222	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
223	CH₂CFCH₃	2-fluoropropene	2fpro
224	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
225	C₅H₆	1,3-Cyclopentadiene	c542927
226	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
227	C₅H₆	3-Penten-1-yne, (E)-	c2004695
228	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
229	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
230	C₅H₆	Cyclopropylacetylene	c6746947
231	C₅H₇	1,3-pentadienyl radical	pdyl
232	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
233	C₅H₈	1,2-Pentadiene	c591957
234	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
235	C₅H₈	1,3-Pentadiene, (E)-	c2004708
236	C₅H₈	2,3-Pentadiene	c591968
237	C₅H₈	Cyclobutane, methylene-	c1120565
238	C₅H₈	Cyclopentene	c142290
239	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
240	C₅H₁₀	1-Butene, 2-methyl-	c563462
241	C₅H₁₀	2-Butene, 2-methyl-	c513359
242	C₅H₁₀	2-Pentene, (E)-	c646048
243	C₅H₁₀	2-Pentene, (Z)-	c627203
244	C₅H₁₀	Cyclopentane	c287923
245	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
246	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
247	C₅H₁₂	Butane, 2-methyl-	buta2
248	C₅H₁₂	Pentane	pentane
249	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
250	N₂O₃	Dinitrogen trioxide	n2o3
251	C₂H₃N₃	1H-1,2,4-Triazole	c288880
252	C₃H₄N₂	1H-Pyrazole	1hpyraz
253	C₄H₅N	(E)-2-Butenenitrile	c627269
254	C₄H₅N	(Z)-2-Butenenitrile	c1190767
255	C₄H₅N	2H-pyrrole	pyrrole2
256	C₄H₅N	3H-pyrrole	pyrrole3
257	C₄H₅N	Cyclopropanecarbonitrile	c5500210
258	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
259	C₃H₆N₂	3-Aminopropionitrile	c151188
260	C₅H₈	Bicyclo[2.1.0]pentane	c185944
261	C₅H₈	Spiropentane	c157404
262	C₄H₉N	Cyclobutylamine	cbam
263	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
264	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
265	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
266	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
267	CaCO₃	Calcium Carbonate	caco3
268	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
269	H₂SO₄	Sulfuric acid	h2so4
270	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
271	CH₃NO₃	Methyl nitrate	ch3no3
272	C₄H₄O	Furan	furan
273	C₄H₄O⁺	Furan cation	furan+
274	C₄H₄S	Thiophene	furans
275	C₃H₄O₂	β–Propiolactone	beta
276	C₃H₄O₂	2-Propenoic acid	propenoic2
277	CH₂CHCONH₂	Acrylamide	c79061
278	CH₅N₃S	Hydrazinecarbothioamide	c79196
279	C₄H₆O	Cyclobutanone	cbutone
280	C₄H₆O	Furan, 2,3-dihydro-	furan23h
281	CHOCHCHCH₃	2-Butenal	butenal2
282	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
283	C₂H₆N₂O	Urea, methyl-	c598505
284	C₃H₆O₂	1,3-Dioxolane	dioxolane
285	C₃H₇NO	Propanamide	propanam
286	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
287	C₄H₈O	Furan, tetrahydro-	thf
288	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
289	CH₃COCH₂CH₃	2-Butanone	buta2one
290	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
291	CHOCH₂CH₂CH₃	Butanal	butanal
292	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
293	C₃H₈O₂	Methane, dimethoxy-	c109875
294	C₃H₈O₂	Propylene glycol	c57556
295	C₃H₈S₂	1,3-Propanedithiol	c109808
296	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
297	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
298	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
299	C₄H₁₀O	Ethoxy ethane	etoet
300	C₄H₁₀O	Propane, 2-methoxy-	c598538
301	C₄H₁₀O⁺	1-Butanol cation	butanol1+
302	C₂H₅SC₂H₅	Diethyl sulfide	etset
303	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
304	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
305	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
306	FNO₃	Fluorine nitrate	fno3
307	ClFO₃	Perchloryl fluoride	clfo3
308	SO₂Cl₂	Sulfuryl chloride	so2cl2
309	F₃NO	Nitrogen trifluoride oxide	f3no
310	F₃PO	Phosphoryl fluoride	pf3o
311	Cl₃PO	Phosphoryl chloride	pcl3o
312	CF₄	Carbon tetrafluoride	cf4
313	SiF₄	Silicon tetrafluoride	sif4
314	CFCl₃	Trichloromonofluoromethane	cfcl3
315	GeF₄	Germanium tetrafluoride	gef4
316	CCl₄	Carbon tetrachloride	ccl4
317	CCl₄⁺	Carbon tetrachloride cation	ccl4+
318	SiCl₄	Silane, tetrachloro-	sicl4
319	CF₃I	trifluoroiodomethane	cf3i
320	CBr₃I	tribromoiododmethane	cbr3i
321	CHClCCl₂	Trichloroethylene	chclccl2
322	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
323	HSO₃F	Fluorosulfonic acid	hso3f
324	CHClCCHCl	1,3-dichloroallene	chclcchcl
325	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
326	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
327	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
328	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
329	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
330	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
331	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
332	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
333	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
334	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
335	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
336	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
337	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
338	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
339	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
340	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
341	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
342	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
343	C₄H₉F	1-fluorobutane	butaf1
344	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
345	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
346	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
347	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
348	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
349	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
350	C₆H₅	phenyl	phenyl
351	C₆H₆	2,4-Hexadiyne	hexadiyne
352	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
353	C₆H₆	Benzene	benzene
354	C₆H₆⁺	Benzene cation	c6h6+
355	C₆H₈	(E)-hexa-1,3,5-triene	c821078
356	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
357	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
358	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
359	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
360	C₆H₈	3-Methylenecyclopentene	c930267
361	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
362	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
363	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
364	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
365	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
366	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
367	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
368	C₆H₁₀	1-Hexyne	hexyne1
369	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
370	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
371	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
372	C₆H₁₀	2-Hexyne	c764352
373	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
374	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
375	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
376	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
377	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
378	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
379	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
380	C₆H₁₂	3-methylenepentane	c760214
381	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
382	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
383	C₆H₁₂	Cyclopentane, methyl-	c96377
384	C₆H₁₂	Ethylcyclobutane	c4806615
385	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
386	C₆H₁₄	Hexane	hexane
387	C₆H₁₄	Pentane, 2-methyl-	penta2
388	C₆H₁₄	Pentane, 3-methyl-	penta3
389	C₄N₂	2-Butynedinitrile	c4n2
390	C₃H₃N₃	1,3,5-Triazine	triazine135
391	CH₃N₅	5-Aminotetrazole	c4418615
392	C₄H₄N₂	1,3-Diazine	diazine13
393	C₄H₄N₂	Pyridazine	pyridazine
394	C₄H₄N₂	Succinonitrile	c110612
395	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
396	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
397	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
398	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
399	C₅H₅N	E-2,4-pentadienenitrile	bdcn
400	C₅H₅N	Pyridine	pyridine
401	C₆H₆	Fulvene	fulvene
402	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
403	C₅H₇N	(E)-2-Pentenenitrile	c26294984
404	C₅H₇N	(E)-3-Pentenenitrile	c16529661
405	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
406	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
407	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
408	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
409	C₅H₉N	Pentanenitrile	c110598
410	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
411	C₅H₁₁N	Cyclopentanamine	cypentam
412	C₄H₁₂N₂	1,2-Butanediamine	c4426486
413	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
414	Li₂CO₃	Lithium Carbonate	li2co3
415	C₂O₄^--	oxalate anion	c2o4
416	C₄H₄O₂	2(5H)-Furanone	furanone
417	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
418	C₂H₄N₂O₂	Oxalamide	oxalamide
419	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
420	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
421	C₂H₄O₄	Formic acid dimer	fadimer
422	C₄H₅NO	3-Methylisoxazole	isox3m
423	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
424	C₄H₅NS	4-Methylthiazole	c693958
425	C₅H₆S	Thiophene, 2-methyl-	c554143
426	C₅H₆S	Thiophene, 3-methyl-	c616444
427	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
428	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
429	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
430	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
431	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
432	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
433	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
434	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
435	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
436	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
437	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
438	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
439	C₄H₇NO	2-Pyrrolidinone	c616455
440	C₄H₇NO	Methacrylamide	c79390
441	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
442	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
443	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
444	NH₂COOC₂H₅	Urethane	urethane
445	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
446	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
447	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
448	NH₂CONHC₂H₅	Urea, ethyl-	c625525
449	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
450	C₄H₈O₂	1,4-Dioxane	dioxan14
451	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
452	C₄H₈OS	s-Ethyl thioacetate	c625605
453	C₃H₈O₃	1,2,3-Propanetriol	glycerin
454	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
455	C₄H₉NO	Butanamide	c541355
456	C₄H₉NO	Propanamide, 2-methyl-	c563837
457	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
458	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
459	C₅H₁₀O	2-Pentanone	mpk
460	C₅H₁₀O	Cyclopentanol	c96413
461	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
462	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
463	C₅H₁₀S	Cyclopentanethiol	c1679078
464	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
465	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
466	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
467	C₄H₁₀O₂	1,3-Butanediol	budiol13
468	C₄H₁₀O₂	1,4-Butanediol	budiol14
469	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
470	C₄H₁₀OS	Diethyl sulfoxide	c70291
471	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
472	C₄H₁₁NO	Diethylhydroxylamine	c3710847
473	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
474	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
475	C₅H₁₂O	1-Pentanol	pentanol1
476	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
477	C₅H₁₂O	2-Pentanol	peol2
478	C₅H₁₂O	Butane, 1-methoxy-	meobu
479	C₅H₁₂O	Propane, 1-ethoxy-	proet
480	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
481	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
482	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
483	C₅H₁₂S	1-Pentanethiol	c110667
484	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
485	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
486	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
487	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
488	C₅H₁₂S	Ethyl propyl sulfide	c4110503
489	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
490	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
491	CF₃CN	Acetonitrile, trifluoro-	cf3cn
492	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
493	B₂F₄	Diboron tetrafluoride	b2f4
494	C₂F₄	Tetrafluoroethylene	c2f4
495	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
496	C₂FCl₃	fluorotrichloroethene	c2fcl3
497	C₂Cl₄	Tetrachloroethylene	c2cl4
498	PF₅	Phosphorus pentafluoride	pf5
499	PCl₅	Phosphorus pentachloride	pcl5
500	SbCl₅	Antimony pentachloride	sbcl5
501	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
502	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
503	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
504	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
505	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
506	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
507	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
508	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
509	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
510	C₆H₅CH₂	benzyl radical	benzyl
511	C₆H₅CH₃	toluene	toluene
512	C₇H₈	cycloheptatriene	cht
513	C₇H₈	Quadricyclane	qucy
514	C₇H₁₆	3-methylhexane	hex3m
515	C₇H₁₆	heptane	heptane
516	C₆H₇N	2-Methylpyridine	mp
517	C₆H₅NH₂	aniline	aniline
518	N₂O₅	Dinitrogen pentoxide	n2o5
519	C₄H₂O₃	Maleic Anhydride	malan
520	C₆H₅O	phenoxy radical	phenoxy
521	C₅H₅NO	2(1H)-Pyridinone	c72762006
522	C₅H₅NO	2(3H)-Pyridinone	c9000048
523	C₅H₅NO	2(5H)-Pyridinone	c9000037
524	C₅H₅NO	2-Pyridinol	c109104
525	C₅H₅NO	3(2H)-Pyridinone	c9000004
526	C₅H₅NO	3(4H)-Pyridinone	c9000026
527	C₅H₅NO	3(6H)-Pyridinone	c9000015
528	C₅H₅NO	3-Pyridinol	c109002
529	C₅H₅NO	4(1H)-Pryidinone	c9000060
530	C₅H₅NO	4(3H)-Pryidinone	c9000059
531	C₅H₅NO	4-Pyridinol	c626642
532	C₆H₅OH	phenol	phenol
533	C₆H₆O	2,4-Cyclohexadienone	c24599573
534	C₆H₅SH	Benzenethiol	phsh
535	C₄H₈O₂S	Sulfolane	sulfolane
536	CH(C₂H₃)₃	trivinyl methane	tvm
537	C₆H₁₂O	hexanal	c6h12o
538	CF₃COCl	trifluoroacetyl chloride	cf3cocl
539	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
540	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
541	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
542	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
543	C₆H₅CCH	phenylacetylene	phac
544	C₆H₅CHCH₂	Styrene	styrene
545	C₈H₈	cubane	cubane
546	C₈H₈	cyclooctatetraene	cot
547	C₆H₅CH₂CH₃	Ethylbenzene	etbz
548	CH₃C₆H₄CH₃	meta-xylene	mxylene
549	CH₃C₆H₄CH₃	paraxylene	pxylene
550	C₈H₁₆	cyclooctane	cyclooct
551	C₈H₁₈	Octane	c8h18
552	C₄O₄^--	squarate dianion	c4o4--
553	S₈	Octasulfur	s8
554	C₄H₄N₂O₂	Uracil	uracil
555	C₆H₅OCH₃	Anisole	anisole
556	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
557	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
558	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
559	C₂F₆	hexafluoroethane	c2f6
560	IF₇	Iodine heptafluoride	if7
561	C₆H₄F₂	metadifluorobenzene	mdfb
562	C₉H₁₂	n-propyl benzene	prbz
563	C₆H₅NO₂	Nitrobenzene	c6h5no2
564	C₁₀H₁₆	adamantane	adamantane
565	C₆N₄^-	tetracyanoethylene anion	tcne-
566	C₃F₈	perfluoropropane	c3f8
567	Fe(CO)₅	Iron pentacarbonyl	ipc
568	Fe(C₅H₅)₂	ferrocene	fecp2
569	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
570	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
571	C₁₂H₈	Acenaphthylene	acenaph
572	C₁₂H₁₀	biphenyl	biphenyl
573	C₆H₁₂O₆	Inositol	inositol
574	C₆F₆	hexafluorobenzene	c6f6
575	C₁₃H₁₀	Fluorene	fluorene
576	C₁₄H₁₀	Anthracene	anth
577	C₁₄H₁₀	Phenanthrene	phenanthrene
578	C₁₈H₁₂	Tetracene	tetracene
579	C₆₀	Buckminsterfullerene	c60

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