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

List of which calculations are completed at MP4 /3-21G

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹A₁	C_2v
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄^-	Methane anion	²A₁	C_3v
161	CH₄⁺	Methane cation	²B₁	C_2v
162	CH₄⁺	Methane cation	²T₂	T_d
163	CH₄⁺	Methane cation	²B₂	D_2d
164	CHD₃	methane-d3	¹A₁	C_3v
165	SiH₂D₂	silane-d2
166	SiH₄	Silane	¹A₁	T_d
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	NH	Imidogen	³Σ^-	C_∞v
181	NH	Imidogen	¹Σ⁺	C_∞v
182	NH^-	Imidogen anion	²Π	C_∞v
183	NH⁺	imidogen cation	²Π	C_∞v
184	PH	phosphorus monohydride	³Σ^-	C_∞v
185	PH	phosphorus monohydride	¹Δ	C_∞v
186	PH^-	phosphorus monohydride anion	²Π	C_∞v
187	PH⁺	phosphorus monohydride cation	²Π	C_∞v
188	AsH	Arsenic monohydride	³Σ	C_∞v
189	AsH	Arsenic monohydride	¹Σ	C_∞v
190	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
191	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
201	ND₃	Ammonia-d3	¹A₁	C_3v
202	NH₃	Ammonia	¹A₁	C_3v
203	NH₃^-	Ammonia anion	²A₁	C_3v
204	NH₃⁺	ammonia cation	²A₂^"	D_3h
205	PH₃	Phosphine	¹A₁	C_3v
206	PH₃⁺	Phosphine cation	²A₁	C_3v
207	AsH₃	Arsine	¹A₁	C_3v
208	AsH₃⁺	Arsine cation	²A₁	C_3v
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	Te	Tellurium atom
224	DO	Hydroxyl-d	²Π	C_∞v
225	OH	Hydroxyl radical	²Π	C_∞v
226	OH^-	hydroxide anion	¹Σ	C_∞v
227	OH⁺	hydoxyl cation	³Σ	C_∞v
228	OH⁺	hydoxyl cation	¹Σ	C_∞v
229	DS	Mercapto-d	²Π	C_∞v
230	HS	Mercapto radical	²Π	C_∞v
231	HS^-	mercapto anion	¹Σ	C_∞v
232	HS⁺	sulfur monohydride cation	³Σ	C_∞v
233	CrH	Chromium hydride	⁶Σ	C_∞v
234	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
235	HSe	Selenium monohydride	²Π	C_∞v
236	HSe^-	selenium monohydride anion	¹Σ	C_∞v
237	HSe⁺	selenium monohydride cation	³Σ	C_∞v
238	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
239	D₂O	Deuterium oxide	¹A₁	C_2v
240	H₂O	Water	¹A₁	C_2v
241	H₂O^-	water anion	²A₁	C_2v
242	H₂O^-	water anion	²A^'	C_s
243	H₂O⁺	water cation	²B₁	C_2v
244	HDO	Water-d1	¹A₁	C_2v
245	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
246	H₂S	Hydrogen sulfide	¹A₁	C_2v
247	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
248	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
249	H₂Se	Hydrogen selenide	¹A₁	C_2v
250	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
251	H₃O⁺	hydronium cation	¹A₁	C_3v
252	H₃S⁺	Sulfonium cation	¹A₁	C_3v
253	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
254	F	Fluorine atom	²P	K_h
255	F^-	Fluorine atom anion	¹S	K_h
256	F⁺	Fluorine atom cation	³S	K_h
257	F⁺	Fluorine atom cation	¹D	K_h
258	Cl	Chlorine atom	²P	K_h
259	Cl^-	Chlorine atom anion	¹S	K_h
260	Cl⁺	Chlorine atom cation	³P	K_h
261	Cl⁺	Chlorine atom cation	¹D	K_h
262	Br	Bromine atom	²P	K_h
263	Br^-	Bromine atom anion	¹S	K_h
264	Br⁺	Bromine atom cation	³P	K_h
265	I	Iodine atom	²P	K_h
266	I^-	Iodine atom anion	¹S	K_h
267	I⁺	Iodine atom cation	³P	K_h
268	DF	Hydrofluoric acid-d	¹Σ	C_∞v
269	HF	Hydrogen fluoride	¹Σ	C_∞v
270	HF^-	hydrogen fluoride anion	²Σ	C_∞v
271	HF⁺	hydrogen fluoride cation	²Π	C_∞v
272	DCl	Hydrochloric acid-d	¹Σ	C_∞v
273	HCl	Hydrogen chloride	¹Σ	C_∞v
274	HCl^-	hydrogen chloride anion	²Σ	C_∞v
275	HCl⁺	hydrogen chloride cation	²Π	C_∞v
276	HBr	hydrogen bromide	¹Σ	C_∞v
277	HBr^-	hydrogen bromide anion	²Σ	C_∞v
278	HBr⁺	hydrogen bromide cation	²Π	C_∞v
279	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
280	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
281	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
282	Ne	Neon atom	¹S	K_h
283	Ne	Neon atom
284	Ne^-	Neon atom anion	²S	K_h
285	Ne⁺	Neon atom cation	²P	K_h
286	Ar	Argon atom	¹S	K_h
287	Ar^-	Argon atom anion	²S	K_h
288	Ar⁺	Argon atom cation	²P	K_h
289	Kr	Krypton atom	¹S	K_h
290	Kr⁺	Krypton cation	²P	K_h
291	Xe	Xenon atom	¹S	K_h
292	HeLi⁺	Helium Lithium cation
293	NeH	neon hydrogen	²Σ	C_∞v
294	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
295	ArH⁺	Argon hydride cation	¹Σ	C_∞v
296	KrH⁺	Protonated Krypton	¹Σ	C_∞v
297	XeH⁺	Xenon, protonated	¹Σ	C_∞v
298	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
299	Li₂	Lithium diatomic	¹Σ_g	D_∞v
300	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
301	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
302	NaLi	lithium sodium	¹Σ	C_∞v
303	NaLi^-	lithium sodium anion	²Σ	C_∞v
304	NaLi⁺	lithium sodium cation	²Σ	C_∞v
305	LiK	Lithium Potassium	¹Σ	C_∞v
306	Na₂	Sodium diatomic	¹Σ_g	D_∞h
307	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
308	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
309	NaK	Sodium Potassium	¹Σ	C_∞v
310	NaK⁺	Sodium Potassium diatomic cation		1
311	K₂	Potassium diatomic	¹Σ_g	D_∞h
312	Cu₂	Copper diatomic	¹Σ_g	D_∞h
313	LiBe	Lithium Beryllium	²Σ	C_∞v
314	LiMg	Lithium magnesium	²Σ	C_∞v
315	NaBe	Sodium Beryllium	²Σ	C_∞v
316	NaMg	Sodium Magnesium	²Σ	C_∞v
317	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
318	Be₂	Beryllium diatomic	³Π_g	D_∞h
319	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
320	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
321	BeMg	Beryllium Magnesium	¹Σ	C_∞v
322	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
323	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
324	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
325	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
326	LiB	Lithium boride	³Π	C_∞v
327	LiAl	Lithium Aluminum
328	NaAl	Sodium aluminum	¹Σ	C_∞v
329	BeB	Beryllium monoboride	²Π	C_∞v
330	B₂	Boron diatomic	³Σ_g	D_∞h
331	B₂	Boron diatomic	¹Σ_g	D_∞h
332	B₂	Boron diatomic	⁵Σ_u	D_∞h
333	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
334	B₂⁺	Boron diatomic cation	²Π	D_∞h
335	BAl	Boron Aluminum	³Σ	C_∞v
336	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
337	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
338	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
339	BGa	Boron Gallium	³Σ	C_∞v
340	AlGa	Aluminum Gallium	³Σ	C_∞v
341	AlGa	Aluminum Gallium	¹Σ	C_∞v
342	Ga₂	Gallium diatomic	³P_iu
343	HBBH	Diborane(2)	³Σ_G	D_∞h
344	LiBH₄	Lithium borohydride	¹A₁	C_3v
345	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
346	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
347	B₂H₆	Diborane	¹A_g	D_2h
348	B₂H₆⁺	Diborane cation
349	Al₂H₆	dialane	¹A_G	D_2h
350	Ga₂H₆	digallane	¹A_G	D_2h
351	LiC	Lithium Carbide	⁴Σ	C_∞v
352	BeC	Beryllium Carbide	³Σ^-	C_∞v
353	BeC	Beryllium Carbide
354	CaC	Calcium monocarbide
355	BC	boron monocarbide	⁴Σ^-	C_∞v
356	BC^-	boron monocarbide anion	³Π_u	C_∞v
357	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
358	BC⁺	boron monocarbide cation	¹Σ	C_∞v
359	AlC	Aluminum carbide	⁴Σ	C_∞v
360	BSi	Boron silicide	⁴Σ	C_∞v
361	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
362	C₂	Carbon diatomic	³Π_u	D_∞h
363	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
364	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
365	C₂⁺	carbon diatomic cation	²Π	D_∞h
366	SiC	silicon monocarbide	³Σ	C_∞v
367	SiC	silicon monocarbide	¹Σ	C_∞v
368	SiC⁺	silicon monocarbide cation	²Π	C_∞v
369	Si₂	Silicon diatomic	³Σ_g	D_∞h
370	Si₂	Silicon diatomic	¹Σ_g	D_∞h
371	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
372	Si₂⁺	silcon diatomic cation	²Π	D_∞h
373	GeC	Germanium monocarbide	¹Σ	C_∞v
374	GeC	Germanium monocarbide
375	SiGe	Silicon Germanium
376	Ge₂	Germanium diatomic	³Σ_g	D_∞h
377	C₂H	Ethynyl radical	²Σ	C_∞v
378	C₂H^-	Ethynyl anion	¹Σ	C_∞v
379	C₂H⁺	Ethynyl cation	³Π	C_∞v
380	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
381	ZnCH₂	Zinc methylene	³B₁	C_2v
382	ZnCH₂	Zinc methylene	¹A₁	C_2v
383	ZnCH₂	Zinc methylene	¹A^'	C_s
384	C₂H₂	Acetylene	¹Σ_g	D_∞h
385	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
386	C₂H₂⁺	acetylene cation
387	CCH₂	vinylidene	¹A₁	C_2v
388	CCH₂	vinylidene	³B₂	C_2v
389	H₂CC^-	vinylidene anion
390	HCCH^-	acetylene anion
391	HCCH^-	acetylene anion
392	CH₃Li	methyl lithium	¹A₁	C_3v
393	CuCH₃	monomethyl copper	¹A₁	C_3v
394	ZnCH₃	Zinc monomethyl	²A₁	C_3v
395	CH₂BH	methyleneborane	¹A₁	C_2v
396	C₂H₃	vinyl	²A^'	C_s
397	C₂H₃^-	vinyl anion	¹A^'	C_s
398	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
399	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
400	C₂H₄	Ethylene	¹A_g	D_2h
401	C₂H₄^-	Ethylene anion	²B_2g	D_2h
402	C₂H₄^-	Ethylene anion	²A_g	C_2h
403	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
404	C₂H₄⁺	Ethylene cation	²B₃	D₂
405	CH₃CH	methylmethylene	³A^"	C_s
406	CH₂SiH₂	silaethylene	¹A₁	C_2v
407	Si₂H₄	Disilene
408	CH₃BH₂	methylborane	¹A^'	C_s
409	C₂H₅	Ethyl radical	²A^'	C_s
410	C₂H₅^-	Ethyl anion	¹A^'	C_s
411	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
412	C₂H₆	Ethane	¹A_1g	D_3d
413	C₂H₆	Ethane	¹A₁^'	D_3h
414	C₂H₆⁺	ethane cation	²B_g	C_2h
415	Si₂H₆	disilane	¹E_u	D_3d
416	GeH₃CH₃	methyl germane	¹A₁	C_3v
417	C₂H₇⁺	Ethane, protonated	¹A	C₂
418	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
419	LiN	Lithium Nitride	³Σ	C_∞v
420	LiN	Lithium Nitride	¹Σ	C_∞v
421	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
422	LiP	Lithium monophosphide
423	LiP	Lithium monophosphide
424	BeN	Beryllium mononitride	⁴Σ	C_∞v
425	BeN	Beryllium mononitride	²Π	C_∞v
426	BeN^-	Beryllium mononitride anion	¹Σ	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 anion	²Π_g	D_∞h
463	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
464	PN^-	phosphorus nitride anion	²Π	C_∞v
465	PN⁺	phosphorus nitride cation	²Π	C_∞v
466	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
467	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
468	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
469	AsN	Arsenic mononitride	¹Σ	C_∞v
470	AsP	Arsenic monophosphide	¹Σ	C_∞v
471	As₂	Arsenic diatomic	¹Σ_g	D_∞h
472	HNB	hydrogen nitrogen boron	²Σ	C_∞v
473	HNC	hydrogen isocyanide	¹Σ	C_∞v
474	HCN	Hydrogen cyanide	¹Σ	C_∞v
475	HCN^-	Hydrogen cyanide anion	²A^'	C_s
476	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
477	HNC⁺	hydrogen isocyanide cation
478	NNH	Dinitrogen monohydride	²A^'	C_s
479	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
480	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
481	LiNH₂	lithium amide
482	HBNH	Boranimine	¹Σ	C_∞v
483	CNH₂	Aminomethylidyne radical	²B₂	C_2v
484	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
485	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
486	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
487	HCNH	methyleneazane	²A^'	CS cis
488	HCNH	methyleneazane	²A^'	CS trans
489	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
490	N₂H₂	(E)-diazene	¹A_g	C_2h
491	N₂H₂	(Z)-Diazene	¹A₁	C_2v
492	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
493	CH₂NH	Methanimine	¹A^'	C_s
494	CH₂NH⁺	Methanimine cation
495	CHNH₂	aminomethylene
496	CHNH₂⁺	Aminocarbene cation
497	CH₂PH	Phosphaethene	¹A^'	C_s
498	BH₂NH₂	Boranamine
499	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
500	N₂H₄	Hydrazine	¹A	C₂
501	N₂H₄⁺	hydrazine cation	²A_G	C_2h
502	CH₃NH₂	methyl amine	¹A^'	C_s
503	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
504	SiH₃NH₂	Silane, amino
505	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
506	BH₃PH₃	borane phosphine
507	BH₃NH₃	borane ammonia	¹A₁	C_3v
508	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
509	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
510	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
511	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
512	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
513	N₂H₇⁺	ammonia ammonium dimer
514	LiO	lithium oxide	²Σ	C_∞v
515	LiO^-	lithium oxide anion	³Σ	C_∞v
516	LiO⁺	lithium oxide cation	³Σ	C_∞v
517	LiO⁺	lithium oxide cation	¹Σ	C_∞v
518	LiS	Lithium monosulfide	²Π	C_∞v
519	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
520	NaO	sodium monoxide	²Σ	C_∞v
521	NaO^-	sodium oxide anion	¹Σ	C_∞v
522	NaO⁺	sodium oxide cation	³Σ	C_∞v
523	KO	Potassium monoxide	²Σ	C_∞v
524	KO⁺	Potassium monoxide cation	³Σ	C_∞v
525	NaS	Sodium sulfide	²Π	C_∞v
526	CuO	Copper Monoxide	²Π	C_∞v
527	BeO	beryllium oxide	¹Σ	C_∞v
528	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
529	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
530	MgO^-	magnesium oxide anion	²Σ	C_∞v
531	MgO⁺	magnesium oxide cation	²Π	C_∞v
532	CaO	Calcium monoxide	¹Σ	C_∞v
533	MgS^-	magnesium sulfide anion	²Σ	C_∞v
534	MgS⁺	magnesium sulfide cation	²Π	C_∞v
535	CaS	Calcium sulfide	¹Σ	C_∞v
536	ZnO	zinc monoxide	¹Σ	C_∞v
537	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
538	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
539	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
540	BO	boron monoxide	²Σ	C_∞v
541	BO^-	boron monoxide anion	¹Σ	C_∞v
542	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
543	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
544	BS^-	boron monosulfide anion	¹Σ	C_∞v
545	BS⁺	boron monosulfide cation	¹Σ	C_∞v
546	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
547	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
548	ScO	Scandium monoxide	²Σ	C_∞v
549	GaO	Gallium monoxide	²Σ	C_∞v
550	BO⁺	boron monoxide cation	¹Σ	C_∞v
551	CO	Carbon monoxide	¹Σ	C_∞v
552	CO	Carbon monoxide	³Π	C_∞v
553	CO^-	carbon monoxide anion	²Π	C_∞v
554	CO⁺	carbon monoxide cation	²Σ	C_∞v
555	CS	carbon monosulfide	¹Σ	C_∞v
556	CS^-	carbon monosulfide anion	²Π	C_∞v
557	CS⁺	carbon monosulfide cation	²Σ	C_∞v
558	SiO^-	silicon monoxide anion	²Π	C_∞v
559	SiO⁺	silicon monoxide cation	²Σ	C_∞v
560	SiS^-	silicon monosulfide anion	²Π	C_∞v
561	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
562	TiO	Titanium monoxide	³Δ	C_∞v
563	CSe	Carbon monoselenide	¹Σ	C_∞v
564	CSe^-	Carbon monoselenide anion	²Π	C_∞v
565	GeO	Germanium monoxide	¹Σ	C_∞v
566	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
567	GeS	Germanium monosulfide	¹Σ	C_∞v
568	SiSe	Silicon Monoselenide
569	SiSe⁺	Silicon Monoselenide cation
570	NO	Nitric oxide	²Π	C_∞v
571	NO^-	nitric oxide anion	³Σ	C_∞v
572	NO^-	nitric oxide anion	¹Δ	C_∞v
573	NO⁺	nitric oxide cation	¹Σ	C_∞v
574	NS	Mononitrogen monosulfide	²Π	C_∞v
575	NS^-	nitrogen sulfide anion	³Σ	C_∞v
576	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
577	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
578	PO	Phosphorus monoxide	²Π	C_∞v
579	PO^-	phosphorus monoxide anion	³Σ	C_∞v
580	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
581	PS	phosphorus sulfide	²Σ	C_∞v
582	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
583	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
584	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
585	VO	Vanadium monoxide	⁴Σ^-
586	AsO	Arsenic monoxide	²Π	C_∞v
587	NSe	Nitrogen monoselenide	²Π	C_∞v
588	AsS	Arsenic monosulfide	²Π	C_∞v
589	PSe	Phosphorus monoselenide	²Π	C_∞v
590	AsSe	Arsenic monoselenide	²Π	C_∞v
591	O₂	Oxygen diatomic	³Σ_g	D_∞h
592	O₂	Oxygen diatomic	¹Δ_g	D_∞h
593	O₂^-	oxygen diatomic anion	²Π	D_∞h
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	Se₂	Selenium diatomic	³Σ_g	D_∞h
610	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
611	Se₂^-	selenium diatomic anion	²Π	D_∞h
612	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
613	LiOH	lithium hydroxide	¹Σ	C_∞v
614	KOH	Potassium hydroxide	¹Σ	C_∞v
615	BeOH	beryllium monohydroxide	²A^'	C_s
616	BeOH	beryllium monohydroxide	²Σ	C_∞v
617	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
618	HBO	Boron hydride oxide	¹Σ	C_∞v
619	COH	Hydroxymethylidyne
620	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
621	HCO^-	formyl anion	¹A^'	C_s
622	HCO⁺	Formyl cation	¹Σ	C_∞v
623	HCS	Thioformyl radical	²A^'	C_s
624	HCS^-	Thioformyl anion	¹A^'	C_s
625	HCS⁺	Thioformyl cation	¹Σ	C_∞v
626	HNO^-	Nitrosyl hydride anion	²A^"	C_s
627	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
628	NOH	Hydroxyimidogen	³A^"	C_s
629	NOH⁺	O-protonated nitric oxide	²A^'	C_s
630	HNS	Sulfur imide	¹A^'	C_s
631	HNS^-	Sulfur imide anion	²A	C_s
632	HO₂	Hydroperoxy radical	²A^"	C_s
633	HO₂^-	Hydroperoxy anion	¹A^'	C_s
634	HO₂⁺	Hydroperoxy cation	³A^"	C_s
635	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
636	HSO⁺	Sulfur Monoxide, S-protonated
637	SOH	Sulfur Hydroxide
638	SOH⁺	Sulfur Monoxide, protonated
639	HS₂	Thiosulfeno radical	²A^"	C_s
640	H₂CO	Formaldehyde	¹A₁	C_2v
641	H₂CO^-	formaldehyde anion	²A^'	C_s
642	H₂CO^-	formaldehyde anion
643	H₂CO⁺	formaldehyde cation	²B₂	C_2v
644	HOCH	hydroxycarbene	¹A^'	CS trans
645	HOCH	hydroxycarbene	¹A^'	CS cis
646	H₂CS	Thioformaldehyde	¹A₁	C_2v
647	H₂CS^-	thioformaldehyde anion
648	H₂CS^-	thioformaldehyde anion
649	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
650	H₂NO	nitroxide	²B₁	C_2v
651	H₂NO	nitroxide	²A^'	C_s
652	H₂O₂	Hydrogen peroxide	¹A	C₂
653	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
654	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
655	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
656	H₂OO	water oxide
657	HOSH	hydrogen thioperoxide
658	H₂S₂	Disulfane	¹A	C₂
659	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
660	CH₂OH	Hydroxymethyl radical	²A	C₁
661	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
662	CH₃O^-	methoxy anion	¹A₁	C_3v
663	CH₃O⁺	Methoxy cation	³A₁	C_3v
664	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
665	NH₂OH	hydroxylamine	¹A^'	C_s
666	NH₂OH⁺	Hydroxylamine cation
667	NH₃O	Ammonia Oxide	¹A₁	C_3v
668	H₂POH	Phosphinous acid	¹A₁^'	CS trans
669	H₂POH	Phosphinous acid	¹A₁^'	CS cis
670	H₃PO	Phosphine oxide	¹A₁	C_3v
671	NH₂SH	Thiohydroxylamine
672	NH₂SH	Thiohydroxylamine
673	NH₃S	sulfidoazane
674	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
675	CH₃OH	Methyl alcohol	¹A^'	C_s
676	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
677	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
678	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
679	CH₃OH⁺	Methyl alcohol cation	²A	C₁
680	CH₃SH	Methanethiol	¹A^'	C_s
681	CH₃SH⁺	Methanethiol cation	²A^"	C_s
682	SiH₃OH	silanol
683	CH₃SeH	Methane selenol	¹A^'	C_s
684	NH₂OH₂⁺	protonated hydroxylamine
685	NH₃OH⁺	N-protonated hydroxylamine
686	H₂OH₂O	water dimer	¹A^'	C_s
687	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
688	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
689	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
690	LiF	lithium fluoride	¹Σ	C_∞v
691	LiCl	lithium chloride	¹Σ	C_∞v
692	LiCl^-	lithium chloride anion	²Σ	C_∞v
693	LiCl⁺	lithium chloride cation	²Π	C_∞v
694	NaF	sodium fluoride	¹Σ	C_∞v
695	NaF^-	sodium fluoride anion	²Σ	C_∞v
696	NaF⁺	sodium fluoride cation	²Σ	C_∞v
697	KF	Potassium Fluoride	¹Σ	C_∞v
698	NaCl	Sodium Chloride	¹Σ	C_∞v
699	NaCl^-	sodium chloride anion	²Σ	C_∞v
700	NaCl⁺	sodium chloride cation	²Π	C_∞v
701	KCl	Potassium Chloride	¹Σ	C_∞v
702	CuF	Copper monofluoride	¹Σ	C_∞v
703	LiBr	Lithium Bromide	¹Σ	C_∞v
704	LiBr^-	lithium bromide anion	²Σ	C_∞v
705	LiBr⁺	lithium bromide cation	²Π	C_∞v
706	CuCl	Copper monochloride	¹Σ	C_∞v
707	NaBr	Sodium Bromide	¹Σ	C_∞v
708	NaBr^-	sodium bromide anion	²Σ	C_∞v
709	NaBr⁺	sodium bromide cation	²Π	C_∞v
710	KBr	Potassium Bromide	¹Σ	C_∞v
711	LiI	Lithium Iodide
712	NaI	Sodium Iodide
713	LiF^-	lithium fluoride anion	²Σ	C_∞v
714	LiF⁺	lithium fluoride cation	²Π	C_∞v
715	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
716	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
717	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
718	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
719	CaF	Calcium monofluoride	²Σ	C_∞v
720	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
721	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
722	CaCl	calcium monochloride	²Σ	C_∞v
723	TiCl	Titanium Monochloride	⁴Σ	C_∞v
724	ZnF	Zinc monofluoride	²Σ	C_∞v
725	ZnCl	Zinc monochloride	²Σ	C_∞v
726	CaBr	Calcium monobromide
727	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
728	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
729	BF	Boron monofluoride	¹Σ	C_∞v
730	BF^-	Boron monofluoride anion	²Π	C_∞v
731	BF⁺	Boron monofluoride cation	²Σ	C_∞v
732	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
733	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
734	BCl^-	boron monochloride anion	²Π	C_∞v
735	BCl⁺	boron monochloride cation	²Σ	C_∞v
736	AlCl	Aluminum monochloride	¹Σ	C_∞v
737	AlCl^-	aluminum monochloride anion	²Π	C_∞v
738	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
739	ScF	Scandium monofluoride	¹Σ	C_∞v
740	BBr	Boron monobromide	¹Σ	C_∞v
741	GaF	Gallium monofluoride	¹Σ	C_∞v
742	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
743	AlBr	Aluminum monobromide
744	GaCl	Gallium monochloride	¹Σ_G	C_∞v
745	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
746	CF	Fluoromethylidyne	²Π	C_∞v
747	CF^-	carbon monofluoride anion	³Σ	C_∞v
748	CF^-	carbon monofluoride anion	¹Σ	C_∞v
749	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
750	CCl^-	carbon monochloride anion	³Σ	C_∞v
751	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
752	SiF	silicon monofluoride	²Π	C_∞v
753	SiF^-	silicon monofluoride anion	³Σ	C_∞v
754	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
755	SiCl^-	silicon monochloride anion	³Σ	C_∞v
756	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
757	CBr	Carbon monobromide	²Π	C_∞v
758	GeF	Germanium monofluoride	²Π	C_∞v
759	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
760	GeCl	Germanium monochloride	²Π	C_∞v
761	GeCl⁺	Germanium monochloride cation
762	SiBr	Silicon monobromide	²Π	C_∞v
763	SiBr⁺	Silicon monobromide cation
764	NF	nitrogen fluoride	¹Σ	C_∞v
765	NF^-	nitrogen monofluorine anion	²Π	C_∞v
766	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
767	NCl	nitrogen monochloride	³Σ	C_∞v
768	NCl	nitrogen monochloride	¹Σ	C_∞v
769	NCl^-	nitrogen monochloride anion	²Π	C_∞v
770	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
771	PF	phosphorus monofluoride	¹Δ	C_∞v
772	PF^-	phosphorus monofluoride anion	²Π	C_∞v
773	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
774	PCl	phosphorus chloride	¹Σ	C_∞v
775	PCl^-	phosphorus monochloride anion	²Π	C_∞v
776	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
777	AsF	Arsenic monofluoride	³Σ	C_∞v
778	AsF	Arsenic monofluoride	¹Δ	C_∞v
779	NBr	nitrogen monobromide	³Σ^-	C_∞v
780	AsCl	Arsenic monochloride	³Σ	C_∞v
781	PBr	Phosphorus monobromide
782	FO	Oxygen monofluoride	²Π	C_∞v
783	FO^-	flourine oxide anion	¹Σ	C_∞v
784	FO⁺	fluorine monoxide cation	³Σ	C_∞v
785	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
786	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
787	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
788	SF	Monosulfur monofluoride	²Π	C_∞v
789	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
790	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
791	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
792	SCl	sulfur monochloride	²Π	C_∞v
793	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
794	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
795	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
796	BrO	Bromine monoxide	²Π	C_∞v
797	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
798	SeF	Selenium monofluoride	²Π	C_∞v
799	SeCl	Selenium monochloride	²Π	C_∞v
800	IO	Iodine monoxide
801	BrCl	Bromine monochloride	¹Σ	C_∞v
802	F₂	Fluorine diatomic	¹Σ_g	D_∞h
803	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
804	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
805	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
806	ClF^-	clorine monofluoride anion	²Σ	C_∞v
807	ClF⁺	clorine monofluoride cation	²Π	C_∞v
808	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
809	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
810	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
811	BrF	Bromine monofluoride	¹Σ	C_∞v
812	BrF^-	bromine fluoride anion	²Σ	C_∞v
813	BrF⁺	bromine fluoride cation	²Π	C_∞v
814	BrCl^-	bromine chloride anion	²Σ	C_∞v
815	BrCl⁺	bromine chloride cation	²Π	C_∞v
816	IF	Iodine monofluoride	¹Σ	C_∞v
817	Br₂	Bromine diatomic	¹Σ_g	D_∞h
818	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
819	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
820	ICl	Iodine monochloride	¹Σ	C_∞v
821	IBr	Iodine monobromide	¹Σ	C_∞v
822	I₂	Iodine diatomic	¹Σ_g	D_∞h
823	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
824	HCF	Fluoromethylene	¹A^'	C_s
825	HCF	Fluoromethylene	³A^"	C_s
826	HCCl	Chloromethylene	¹A^'	C_s
827	HCCl	Chloromethylene	³A^"	C_s
828	CHBr	bromomethylene	¹A^'	C_s
829	CHBr	bromomethylene	³A^"	C_s
830	HOCl	hypochlorous acid	¹A^'	C_s
831	HOCl⁺	hypochlorous acid cation
832	HOBr	Hypobromous acid	¹A^'	C_s
833	HOBr⁺	Hypobromous acid cation	²A^"	C_s
834	F₂H⁺	Fluorine, protonated	¹A^'	C_s
835	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
836	ClFH⁺	Chlorine fluoride, F-protonated
837	FClH⁺	Chlorine fluoride, Cl-protonated
838	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
839	CH₂Br	bromomethyl radical	²A^'	C_s
840	CH₂Br	bromomethyl radical
841	CH₂F	fluoromethyl radical	²A	C_s
842	CH₂F⁺	fluoromethyl cation
843	CH₂Cl⁺	chloromethyl cation
844	CH₂Cl	chloromethyl radical	²A^'	C_s
845	CH₂Cl	chloromethyl radical	²B₁	C_2v
846	NH₂F	monofluoroamine	¹A^'	C_s
847	NH₂Cl	chloramine	¹A^'	C_s
848	CH₃F⁺	methyl fluoride cation
849	CD₃F	methylfluoride-d3	¹A₁	C_3v
850	CH₃F	Methyl fluoride	¹A₁	C_3v
851	CD₃Cl	methyl chloride d3	¹A₁	C_3v
852	CH₃Cl	Methyl chloride	¹A₁	C_3v
853	SiH₃Cl	chlorosilane	¹A₁	C₁
854	CH₃Br	methyl bromide	¹A₁	C_3v
855	NH₃Cl⁺	protonated monochloroammonia
856	CH₃ClH⁺	methyl chloride, protonated
857	NH₄Cl	Ammonium chloride
858	LiNe⁺	Lithium Neon cation
859	Ne₂	Neon diatomic	¹Σ_g	D_∞h
860	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
861	Ar₂	Argon diatomic	¹S_g	D_∞h
862	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
863	Li₃	Lithium trimer	²B₂	C_2v
864	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
865	C₃	carbon trimer	¹Σ_g	D_∞h
866	C₃	carbon trimer	¹A₁	C_2v
867	C₃H₃	cyclopropenyl radical	²A^'	C_s
868	C₃H₃^-	Propargyl anion	¹A^'	C_s
869	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
870	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
871	C₃H₄	cyclopropene	¹A₁	C_2v
872	CH₃CCH	propyne	¹A^'	C_3v
873	C₃H₅	Allyl radical	²A₂	C_2v
874	C₃H₅	Allyl radical	²A^"	C_s
875	C₃H₅⁺	Allyl cation	¹A₁	C_2v
876	CH₃CHCH	1-propenyl radical	²A^'	C_s
877	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
878	C₃H₆	Cyclopropane	¹A₁^'	D_3h
879	CH₂CHCH₃	Propene	¹A^'	C_s
880	C₃H₇	n-Propyl radical	²A^"	C₁
881	C₃H₇⁺	cyclopropane, protonated
882	CH₃CHCH₃	Isopropyl radical	²A	C₂
883	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
884	C₃H₈	Propane	¹A₁	C_2v
885	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
886	Si₃H₈	trisilane
887	LiCN	lithium cyanide	¹Σ	C*V LiCN
888	LiCN	lithium cyanide	¹A^'	C_s
889	LiCN	lithium cyanide	¹Σ	C*V LiNC
890	NaCN	Sodium Cyanide	¹Σ	C_∞v
891	NaCN	Sodium Cyanide	¹A	C_s
892	NaCN	Sodium Cyanide	¹Σ	C_∞v
893	KCN	Potassium cyanide	¹Σ	C_∞v
894	KCN	Potassium cyanide	¹Σ	C_∞v
895	KCN	Potassium cyanide	¹A^'	C_s
896	ZnCN	Zinc monocyanide	²Σ	C_∞v
897	ZnNC	Zinc isocyanide	²Σ	C_∞v
898	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
899	NCN	Cyanoimidogen	³Σ_g	D_∞h
900	NCN	Cyanoimidogen	¹Σ_g	D_∞h
901	N₃	azide radical	²Π_g	D_∞h
902	N₃^-	azide anion	¹Σ_G	D_∞h
903	N₃⁺	azide cation	³Σ_g	D_∞h
904	N₃⁺	azide cation	³Σ	C_∞v
905	HCCN	cyanomethylene	³A^"	C_s
906	HCCN	cyanomethylene	³Σ	C_∞v
907	HCCN	cyanomethylene
908	HN₃	hydrogen azide	¹A^'	C_s
909	HN₃⁺	Hydrazoic acid cation
910	HNCNH	diiminomethane	¹A	C₂
911	CH₂N₂	diazirine	¹A₁	C_2v
912	CH₂NN	diazomethane	¹A₁	C_2v
913	NH₂CN	cyanamide	¹A₁	C_2v
914	HNNNH⁺	1,2-Triazadienium
915	CH₃CN	Acetonitrile	¹A₁	C_3v
916	CH₃CN^-	acetonitrile anion	²E	C_3v
917	CH₃CN^-	acetonitrile anion	²A^'	C_s
918	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
919	CH₃NC	methyl isocyanide	¹A₁	C_3v
920	CHNCH₂	2H-Azirine
921	CHNHCH	1H-Azirine
922	H₂CCNH	Ethenimine
923	H₂CNCH	methyleneaminomethylene
924	HCCNH₂	Ethynamine
925	HCNCH₂⁺	2H-Azirine cation
926	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
927	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
928	NH₂CNH⁺	cyanamide, cn protonated
929	NH₃CN⁺	cyanamide, amine protonated
930	CH₂CHNH	vinylazine	²A^"	CS cis
931	CH₂CHNH	vinylazine	²A^"	CS trans
932	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
933	NHCHNH₂	aminomethanimine	¹A	C₁
934	CH₂CHNH₂	aminoethene	¹A	C₁
935	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
936	CH₃CHNH	ethanimine	¹A^'	CS NH up
937	CH₃CHNH	ethanimine	¹A^'	CS NH down
938	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
939	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
940	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
941	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
942	CH₃CH₂NH₂	Ethylamine
943	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
944	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
945	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
946	Li₂O	dilithium oxide	¹Σ_g	D_∞h
947	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
948	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
949	Li₂S	dilithium sulfide	¹A₁	C_2v
950	Na₂O	disodium monoxide	¹Σ_g	Linear
951	Na₂O	disodium monoxide	¹A₁	C_2v
952	Na₂S	Sodium sulfide
953	Na₂S	Sodium sulfide
954	NaO₂	Sodium superoxide
955	CCO	Dicarbon monoxide	³Σ	C_∞v
956	CCO	Dicarbon monoxide	¹Π	C_∞v
957	CNO^-	fulminate	¹Σ	C_∞v
958	NCO	isocyanato radical	²Π	C_∞v
959	NCO^-	cyanate	¹Σ	C_∞v
960	SCN	thiocyanato radical	²Π	C_∞v
961	SCN^-	thiocyanide anion	¹Σ	C_∞v
962	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
963	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
964	N₂O	Nitrous oxide	¹Σ	C_∞v
965	N₂O^-	Nitrous oxide anion	²A^'	C_s
966	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
967	NNS	Nitrogen sulfide	¹Σ	C_∞v
968	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
969	CO₂	Carbon dioxide	¹Σ_g	D_∞h
970	CO₂^-	Carbon dioxide anion	²A₁	C_2v
971	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
972	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
973	OCS	Carbonyl sulfide	¹Σ	C_∞v
974	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
975	CS₂	Carbon disulfide	¹Σ_g	D_∞h
976	CS₂^-	Carbon disulfide anion	²A₁	C_2v
977	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
978	TiO₂	Titanium dioxide	¹A₁	C_2v
979	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
980	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
981	OCSe	Carbonyl selenide	¹Σ	C_∞v
982	SCSe	Carbon sulfide selenide
983	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
984	CSe₂	Carbon diselenide	¹A₁	D_∞h
985	NO₂	Nitrogen dioxide	²A₁	C_2v
986	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
987	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
988	NSO	sulfinyl amidogen
989	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
990	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
991	SNO	Nitrogen oxide sulfide
992	AsO₂	Aresenic dioxide	²A₁	C_2v
993	O₃	Ozone	¹A₁	C_s
994	O₃^-	Ozone anion	²B₁	C_2v
995	SO₂	Sulfur dioxide	¹A₁	C_2v
996	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
997	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
998	S₃	Sulfur trimer	¹A₁	C_2v
999	S₃	Sulfur trimer
1000	S₃^-	Sulfur trimer anion	²B₁	C_2v
1001	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1002	SeO₂	Selenium dioxide	¹A₁	C_2v
1003	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1004	HCCO	ketenyl radical	²Π	C_∞v
1005	HCCO	ketenyl radical	²A^"	C_s
1006	HCNO	fulminic acid	¹Σ	C_∞v
1007	HCNO	fulminic acid	¹A^'	C_s
1008	HNCS	Isothiocyanic acid
1009	HNCS	Isothiocyanic acid
1010	HSCN	thiocyanic acid	¹A^'	C_s
1011	HCO₂^-	formate anion	¹A₁	C_2v
1012	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1013	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1014	HCOO	formate neutral radical	²A^'	C_s
1015	HOCO	Hydrocarboxyl radical	¹A^'	cis
1016	HOCO	Hydrocarboxyl radical	¹A^'	trans
1017	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1018	HNO₂	Nitrous acid	¹A^'	C_s
1019	HNO₂⁺	nitrous acid cation	²A^'	C_s
1020	O₃H⁺	protonated ozone	¹A^'	C_s
1021	O₃H⁺	protonated ozone
1022	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1023	C₂H₂O	Oxirene	¹A₁	C_2v
1024	CH₂CO	Ketene	¹A₁	C_2v
1025	CH₂CO⁺	Ketene cation	²B₁	C_2v
1026	HCCOH	ethynol	¹A^'	C_s
1027	CH₂CS	Thioketene
1028	Be(OH)₂	Beryllium hydroxide
1029	Be(OH)₂	Beryllium hydroxide
1030	Be(OH)₂	Beryllium hydroxide
1031	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1032	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1033	NH₂NO	Nitrosamide	¹A	C₁
1034	CH₂O₂	Dioxirane	¹A₁	C_2v
1035	H₂COO	Dioxymethyl radical	²A^'	C_s
1036	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1037	HCOOH	Formic acid	¹A^'	C_s
1038	HCOOH	Formic acid
1039	H₂O₃	Hydrogen trioxide	¹A	C₂
1040	HSSSH	trisulfane	¹A	C₂
1041	HSSSH	trisulfane	¹A^'	C_s
1042	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1043	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1044	BH₃CO	Borane carbonyl	¹A₁	C_3v
1045	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1046	CH₂CHO	Vinyloxy radical	²A^"	C_s
1047	CH₂COH⁺	ketene, protonated
1048	CH₃CO	Acetyl radical	²A^'	C_s
1049	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1050	CH₂NOH	formaldoxime	¹A^'	C_s
1051	CH₃NO	nitrosomethane	¹A^'	C_s
1052	CHONH₂	formamide	¹A^'	Planar
1053	CHONH₂	formamide	¹A	Non-Planar
1054	CNOH₃	1,2-oxaziridine	¹A	C₁
1055	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1056	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1057	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1058	CHSNH₂	thioformamide
1059	NHCHSH	Methanimidothioic acid
1060	CH₂OOH	CH2OOH radical	²A	C₁
1061	CH₃OO	methylperoxy radical	²A^"	C_s
1062	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1063	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1064	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1065	C₂H₄O⁺	ethylene oxide cation
1066	CH₂CHOH	ethenol	¹A^'	C_s
1067	CH₃CHO	Acetaldehyde	¹A^'	C_s
1068	CH₃CHO⁺	acetaldehyde cation
1069	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1070	C₂H₄S	Thiirane	¹A₁	C_2v
1071	CH₂CHSH	Ethenethiol
1072	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1073	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1074	NH₂CHOH⁺	Formamide, O-protonated
1075	CH₂(OH)₂	methanediol	¹A	C₂
1076	CH₃OOH	Methyl peroxide	¹A	C₁
1077	CH₃SSH	Hydrogen methyl disulfide
1078	HSCH₂SH	Methanedithiol
1079	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1080	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1081	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1082	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1083	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1084	CH₃OCH₂	methoxymethyl radical	²A	C₁
1085	NH₂CH₂OH	aminomethanol
1086	CH₃CH₂OH	Ethanol	¹A^'	C_s
1087	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1088	CH₃CH₂SH	ethanethiol	¹A	C₁
1089	CH₃SCH₃⁺	dimethyl sulfide cation
1090	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1091	CuF₂	Copper difluoride	²Π_g	D_∞h
1092	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1093	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1094	FCN	Cyanogen fluoride	¹Σ	C_∞v
1095	BrCN	Cyanogen bromide	¹Σ	C_∞v
1096	ICN	Cyanogen iodide	¹Σ	C_∞v
1097	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1098	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1099	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1100	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1101	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1102	CaBr₂	Calcium dibromide
1103	FCO	Carbonyl fluoride	²A^'	C_s
1104	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1105	ClCO	carbonyl monochloride	²A^'	C_s
1106	BF₂	Boron difluoride radical	²A₁	C_2v
1107	FNS	Thionitrosyl fluoride	¹A^'	C_s
1108	FSN	Thiazyl fluoride	¹A^'	C_s
1109	OPCl	Phosphorus oxychloride
1110	BrNO	Nitrosyl bromide	¹A^'	C_s
1111	INO	Nitrosyl iodide	¹A^'	C_s
1112	CF₂	Difluoromethylene	¹A₁	D_∞h
1113	CF₂	Difluoromethylene	³B₁	C_2v
1114	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1115	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1116	CFCl	chlorofluoromethylene	¹A^'	C_s
1117	SiF₂	Silicon difluoride	¹A₁	C_2v
1118	SiF₂	Silicon difluoride	³B₁	C_2v
1119	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1120	CCl₂	dichloromethylene	¹A₁	C_2v
1121	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1122	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1123	GeF₂	Germanium difluoride	¹A₁	C_2v
1124	GeCl₂	Germanium dichloride	¹A₁	C_2v
1125	CBr₂	dibromomethylene	¹A₁	C_2v
1126	CBr₂	dibromomethylene	³B₁	C_2v
1127	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1128	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1129	ClSO	Sulfur chloride oxide	²A^"	C_s
1130	BrOO	Bromine dioxide
1131	OBrO	Bromine dioxide radical	²B₁	C_2v
1132	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1133	PF₂	Phosphorus difluoride
1134	FClO	chlorosyl fluoride	¹A^'	C_s
1135	ClOF	Chlorine hypofluorite	¹A^'	C_s
1136	SF₂	sulfur difluoride	¹A₁	C_2v
1137	SF₂^-	sulfur difluoride anion	²A^'	C_s
1138	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1139	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1140	SCl₂	Sulfur dichloride	¹A₁	C_2v
1141	BrOCl	Bromine hypochlorite	¹A^'	C_s
1142	BrOBr	Bromine oxide	¹A₁	C_2v
1143	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1144	F₃^-	trifluoride anion	¹Σ	C_∞v
1145	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1146	SFCl	Sulfur chloride fluoride
1147	HCCF	Fluoroacetylene	¹Σ	C_∞v
1148	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1149	HCCCl	Chloroacetylene	¹Σ	C_∞v
1150	HCCBr	bromoacetylene	¹Σ	C_∞v
1151	HFCO	formyl fluoride	¹A^'	C_s
1152	HFCO⁺	formyl fluoride cation	²A^'	C_s
1153	COHCl	Formyl chloride	¹A^'	C_s
1154	COHBr	Formyl bromide	¹A^'	C_s
1155	CHCl₂	dichloromethyl radical	²B₁	C_2v
1156	CHCl₂	dichloromethyl radical	²A^'	C_s
1157	CHF₂	difluoromethyl radical	²A	C_s
1158	CHF₂⁺	difluoromethyl cation
1159	CHFCl	Chlorofluoromethyl radical
1160	CHFCl⁺	Chlorofluoromethyl cation
1161	CHCl₂⁺	dichloromethyl cation
1162	CHBr₂	dibromomethyl radical
1163	HOClO	Chlorous acid	¹A	C₁
1164	HOClO	Chlorous acid	¹A^'	C_s
1165	NHF₂	difluoramine
1166	NHCl₂	dichloroamine
1167	CH₂FCl	fluorochloromethane	¹A^'	C_s
1168	SiH₂F₂	difluorosilane
1169	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1170	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1171	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1172	CH₂FI	fluoroiodomethane
1173	CH₂Br₂	dibromomethane	¹A₁	C_2v
1174	CH₂I₂	Diiodomethane
1175	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1176	CH₃MgBr	Methyl Magnesium Bromide
1177	C₂H₃Br	vinyl bromide	¹A^'	C_s
1178	C₂H₃I	Vinyl iodide
1179	CH₂FOH	fluoromethanol
1180	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1181	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1182	CHClCH₃	1-chloroethyl radical	²A	C₁
1183	C₂H₅F	fluoroethane	¹A^'	C_s
1184	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1185	C₂H₅I	Ethyl iodide
1186	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1187	XeF₂	Xenon difluoride
1188	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1189	C₄	Carbon tetramer	³Σ_g	D_∞h
1190	C₄	Carbon tetramer
1191	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1192	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1193	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1194	C₄H₄	cyclobutadiene	¹A_g	D_2h
1195	C₄H₄	Tetrahedrane
1196	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1197	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1198	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1199	C₄H₈	methylcyclopropane	¹A^'	C_s
1200	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1201	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1202	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1203	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1204	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1205	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1206	Li₃N	trilithium nitride	¹A^'	D_3h
1207	Li₃N	trilithium nitride	¹A₁	C_3v
1208	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1209	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1210	As₄	Arsenic tetramer	¹A₁	T_d
1211	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1212	H₂CNCN	cyanamide, methylene
1213	HNCCNH	Ethenediimine
1214	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1215	CH₃N₃	methyl azide	¹A^'	C_s
1216	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1217	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1218	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1219	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1220	CH₅N₃	Guanidine	¹A	C₁
1221	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1222	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1223	H₂NCHCHNH₂	diaminoethylene
1224	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1225	CH₆N₃⁺	guanidinium	¹A₁	D₃
1226	CH₇N₃	triaminomethane
1227	C₄H₈	cyclobutane	¹A₁	D_2d
1228	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1229	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1230	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1231	N(SiH₃)₃	trisilylamine
1232	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1233	(CH₃)₃NH⁺	protonated trimethyl amine
1234	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1235	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1236	ONNO	NO dimer	¹A₁	cis C2V
1237	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1238	CO₃^--	carbonate	¹A₁^'	D_3h
1239	CS₃^--	Carbonotrithioate
1240	NO₃	Nitrogen trioxide	²B₂	one long, two short
1241	NO₃^-	nitrate anion	¹A₁^'	D_3h
1242	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1243	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1244	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1245	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1246	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1247	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1248	SeO₃	selenium trioxide	¹A₁^'	D_3h
1249	S₄	Sulfur tetramer
1250	S₄	Sulfur tetramer
1251	HCO₃^-	bicarbonate anion
1252	HSO₃	Hydroxysulfonyl radical	²A	C₁
1253	NH₂NO₂	nitramide	¹A^'	C_s
1254	C₃H₂O	Propadienal
1255	C₃H₂O	Propadienal
1256	H₂CO₃	Carbonic acid	¹A₁	C_2v
1257	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1258	H₂SO₃	Sulfurous acid	¹A^'	C_s
1259	CH₃NCO	methylisocyante
1260	HOCH₂CN	cyanomethanol
1261	CH₃COO^-	acetate anion	¹A^'	eclipsed
1262	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1263	CH₃ONO	Methyl nitrite	¹A^'	C₁
1264	NH₂COOH	Carbamic acid	¹A^'	C_s
1265	NH₂COOH	Carbamic acid	¹A	C₁
1266	H₃BO₃	Boric acid	¹A^'	C_3h
1267	H₃AlO₃	Aluminum hydroxide
1268	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1269	CH₂CHCHO	Acrolein	¹A^'	C_s
1270	NH₂CONH₂	Urea	¹A	C₂
1271	NH₂CONH₂	Urea	¹A^'	C_s
1272	NH₂CONH₂	Urea	¹A₁	C_2v
1273	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1274	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1275	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1276	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1277	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1278	CH₂C(OH)NH₂	1-amino vinyl alchohol
1279	CH₃C(OH)=NH	Ethaninidic acid
1280	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1281	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1282	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1283	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1284	CH₃CSNH₂	Ethanethioamide
1285	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1286	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1287	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1288	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1289	C₃H₅OH	Cyclopropanol	¹A	C₁
1290	C₃H₆O	2-Propen-1-ol	¹A	C₁
1291	C₃H₆O	Acetone enol	¹A^'	C_s
1292	C₃H₆O	Oxetane	¹A₁	C_2v
1293	C₃H₆O	Oxetane	¹A^'	C_s
1294	CH₃CH₂CHO	Propanal	¹A^'	C_s
1295	CH₃COCH₃^-	acetone anion	²A^'	C_s
1296	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1297	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1298	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1299	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1300	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1301	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1302	Li₂F₂	Lithium fluoride dimer
1303	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1304	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1305	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1306	FNO₂	Nitryl fluoride	¹A₁	C_2v
1307	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1308	ClONO	chlorine nitrite	¹A^'	CS cis
1309	BrONO	Bromine nitrite	¹A^'	CS trans
1310	CF₂O⁺	Carbonic difluoride cation
1311	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1312	Cl₂CS	Thiophosgene	¹A₁	C_2v
1313	COBr₂	Carbonic dibromide	¹A₁	C_2v
1314	BF₃	Borane, trifluoro-	¹A^'	D_3h
1315	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1316	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1317	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1318	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1319	BF₃⁺	boron trifluoride cation
1320	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1321	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1322	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1323	BCl₃⁺	Boron Trichloride cation
1324	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1325	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1326	BBr₃	Boron tribromide	¹A₁^'	D_3h
1327	ClO₃^-	chlorate anion	¹A₁	C_3v
1328	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1329	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1330	CF₂Cl	difluorochloromethyl radical
1331	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1332	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1333	CFCl₂	dichlorofluoromethyl radical
1334	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1335	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1336	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1337	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1338	CBr₃	tribromomethyl radical
1339	FOOF	Perfluoroperoxide	¹A	C₂
1340	ClO₂F	Chloryl fluoride	¹A^'	C_s
1341	F₂SO	Thionyl Fluoride	¹A^'	C_s
1342	ClOOCl	Dichlorine dioxide	¹A	C₂
1343	FSSF	Difluorodisulfane	¹A	C₂
1344	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1345	SSCl₂	Thiothionyl chloride
1346	SeOCl₂	selenium oxychloride	¹A^'	C_s
1347	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1348	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1349	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1350	NCl₃	nitrogen trichloride	¹A₁	C_3v
1351	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1352	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1353	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1354	NI₃	Nitrogen triiodide
1355	ClSSCl	Disulfur dichloride	¹A	C₂
1356	SF₃	Sulfur trifluoride	²A^'	C_s
1357	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1358	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1359	BrF₃	Bromine trifluoride	¹A₁	C_2v
1360	HClO₃	Chloric Acid	¹A^'	C_s
1361	HClO₃	Chloric Acid	¹A	C₁
1362	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1363	SiHF₃	trifluorosilane
1364	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1365	CDCl₃	trichloromethane-d	¹A₁	C_3v
1366	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1367	CHFClBr	fluorochlorobromomethane	¹A	C₁
1368	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1369	CHBr₂F	dibromofluoromethane
1370	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1371	CHBr₃	bromoform	¹A₁	C_3v
1372	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1373	AsF₃H⁺	Arsenic trifluoride, protonated
1374	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1375	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1376	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1377	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1378	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1379	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1380	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1381	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1382	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1383	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1384	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1385	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1386	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1387	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1388	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1389	CH₂CHCH₂F	Allyl Fluoride
1390	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1391	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1392	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1393	CH₂FCH₂OH	2-fluoroethanol
1394	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1395	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1396	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1397	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1398	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1399	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1400	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1401	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1402	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1403	B₅H₉	pentaborane9
1404	C₅H₄	pentatetraene
1405	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1406	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1407	C₅H₆	Propellane	¹A₁	D_3h
1408	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1409	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1410	C₅H₈	1,4-Pentadiene	¹A	C₂
1411	C₅H₈	1-pentyne	¹A^'	C_s
1412	C₅H₈	Bicyclo[1.1.1]pentane
1413	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1414	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1415	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1416	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1417	C₃H₂N₂	Malononitrile	¹A₁	C_s
1418	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1419	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1420	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1421	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1422	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1423	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1424	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1425	C₄H₅N	Pyrrole	¹A₁	C_2v
1426	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1427	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1428	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1429	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1430	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1431	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1432	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1433	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1434	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1435	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1436	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1437	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1438	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1439	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1440	PO₄^---	phosphate	¹A₁	T_d
1441	SO₄^--	sulfate	¹A₁	T_d
1442	HOONO₂	peroxy nitric acid	¹A	C₁
1443	HSO₄^-	bisulfate anion	¹A^'	C_s
1444	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1445	CHOCOOH	oxo acetic acid	¹A^'	C_s
1446	CHOOCHO	diformyl ether
1447	H₂SeO₄	Selenic acid	¹A	C₂
1448	C₃H₃NO	Oxazole	¹A^'	C_s
1449	C₃H₃NS	Thiazole
1450	H₃PO₄	Phosphoric Acid	¹A	C₃
1451	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1452	C₄H₄Se	selenophene
1453	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1454	C₃H₄O₂	propenalol	¹A^'	C_s
1455	HOCHCCHOH	allenediol	¹A	C₂
1456	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1457	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1458	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1459	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1460	H₂NCH₂COOH	Glycine	¹A^'	C_s
1461	C₄H₆O	cis-2-butenal	¹A	C_s
1462	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1463	CH₂CHSCHCH₂	Divinyl sulfide
1464	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1465	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1466	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1467	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1468	C₃H₇NO	dimethylformamide	¹A^'	C_s
1469	C₄H₈O	Cyclobutanol	¹A^'	C₁
1470	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1471	C₄H₁₀O	1-Butanol	¹A^'	C_s
1472	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1473	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1474	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1475	C₄H₉SH	1-Butanethiol
1476	ClONO₂	Chlorine nitrate	¹A^'	C_s
1477	BrONO₂	Bromine nitrate	¹A^'	C_s
1478	ClO₄^-	perchlorate anion	¹A₁	T_d
1479	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1480	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1481	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1482	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1483	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1484	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1485	CBrCl₂F	bromodichlorofluoromethane
1486	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1487	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1488	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1489	CBr₂ClF	dibromochlorofluoromethane
1490	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1491	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1492	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1493	CBr₄	Carbon tetrabromide	¹A₁	T_d
1494	CI₄	tetraiodomethane
1495	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1496	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1497	SeF₄	Selenium tetrafluoride
1498	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1499	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1500	HClO₄	perchloric acid	¹A	C_s
1501	CF₃OH	trifluoromethanol	¹A^'	C_s
1502	CH₂ClCCCl	1,3-dichloropropyne
1503	CHCl₂CCH	3,3-dichloropropyne
1504	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1505	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1506	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1507	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1508	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1509	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1510	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1511	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1512	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1513	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1514	XeF₄	Xenon tetrafluoride
1515	C₂H₂N₂O	Furazan
1516	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1517	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1518	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1519	C₆H₄	Benzyne	¹A₁	C_2v
1520	C₆H₅	phenyl	²A₁	C_2v
1521	C₆H₅^-	phenyl anion	¹A₁	C_2v
1522	C₆H₆	Prismane
1523	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1524	C₆H₆	Benzvalene	¹A₁	C_2v
1525	C₆H₆	Dewar Benzene
1526	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1527	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1528	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1529	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1530	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1531	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1532	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1533	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1534	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1535	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1536	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1537	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1538	C₆H₁₂	Cyclohexane	¹A	twist boat
1539	C₆H₁₂	hex-1-ene	¹A^'	C_s
1540	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1541	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1542	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1543	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1544	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1545	C₆H₆	Fulvene	¹A₁	C_2v
1546	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1547	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1548	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1549	C₃H₂O₃	vinylene carbonate
1550	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1551	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1552	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1553	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1554	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1555	C₅H₆O	2H-Pyran
1556	C₅H₆O	3-Methylfuran	¹A^'	C_s
1557	C₅H₆O	Pentadienal
1558	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1559	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1560	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1561	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1562	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1563	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1564	C₅H₈O	Cyclopentanone	¹A	C₂
1565	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1566	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1567	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1568	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1569	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1570	C₄F₂	difluorobutadiyne
1571	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1572	C₂ClF₃	Ethene, chlorotrifluoro-
1573	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1574	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1575	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1576	C₂Br₄	tetrabromoethene
1577	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1578	SiF₅^-	silicon pentafluoride anion
1579	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1580	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1581	SF₅	Sulfur pentafluoride	²A₁	C_4v
1582	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1583	BrF₅	bromine pentafluoride	¹A₁	C_4v
1584	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1585	IF₅	pentafluoroiodine
1586	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1587	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1588	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1589	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1590	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1591	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1592	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1593	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1594	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1595	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1596	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1597	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1598	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1599	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1600	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1601	C₇H₈	Norbornadiene	¹A₁	C_2v
1602	C₇H₁₄	cycloheptane	¹A	C₂
1603	C₇H₁₆	heptane	¹A₁	C_2v
1604	CH(CN)₃	tricyanomethane
1605	C₆H₁₅N	triethylamine	¹A	C₃
1606	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1607	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1608	C₅H₄O₂	furfural	¹A^'	OCCO trans
1609	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1610	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1611	C₇H₁₀	Norbornene
1612	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1613	F₂CCCF₂	tetrafluoroallene
1614	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1615	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1616	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1617	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1618	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1619	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1620	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1621	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1622	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1623	C₈H₆	Calicene	¹A₁	C_2v
1624	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1625	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1626	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1627	S₄N₄	Tetrasulfur tetranitride
1628	S₈	Octasulfur	¹A₁	D_4d
1629	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1630	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1631	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1632	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1633	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1634	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1635	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1636	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1637	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1638	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1639	C₆H₄Cl₂	1,4-dichlorobenzene
1640	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1641	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1642	C₉H₂₀	Nonane	¹A₁	C_2v
1643	C(CN)₄	tetracyanomethane	¹A₁	T_d
1644	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1645	CH₃COC₆H₅	acetophenone	¹A	C₁
1646	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1647	C₃F₆	hexafluoropropene
1648	C₁₀H₈	Azulene	¹A₁	C_2v
1649	C₁₀H₈	naphthalene	¹A_g	D_2h
1650	C₁₀H₁₀	bullvalene
1651	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1652	C₁₀H₂₂	Decane	¹A_G	C_2h
1653	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1654	C₄F₆	perfluorobutadiene	¹A	C₂
1655	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1656	C₁₂H₈	biphenylene	¹A_g	D_2h
1657	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1658	C₂₄H₁₂	Coronene	¹A_1G	D_6h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SiH₄⁺	Silane cation	sih4+
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	SbH₃	Stibine	sbh3
15	AsH₄⁺	Arsonium	ash4+
16	Cr	Chromium atom	cr
17	Te⁺	Tellurium atom cation	te+
18	TeH	Telluryl radical	teh
19	H₂Te	Hydrogen Telluride	h2te
20	Mn	Manganese atom	mn
21	HI	Hydrogen iodide	hi
22	HI⁺	Hydrogen iodide cation	hi+
23	H₂I⁺	Iodonium	h2i+
24	Fe	Iron atom	fe
25	Co	Cobalt atom	cobalt
26	Ni	Nickel atom	ni
27	Al₂	Aluminum diatomic	al2
28	BC⁺	boron monocarbide cation	bc+
29	SiC^-	silicon monocarbide anion	sic-
30	Si₂H₂	disilyne	si2h2
31	CH₃SiH₃	methyl silane	ch3sih3
32	BeN⁺	Beryllium mononitride cation	ben+
33	CP	Carbon monophosphide	cp
34	SiN	Silicon nitride	sin
35	TiN	Titanium mononitride	tin
36	PN	Phosphorus mononitride	pn
37	SbN	Antimony nitride	sbn
38	HCP	Phosphaethyne	hcp
39	HCP⁺	Phosphaethyne cation	hcp+
40	HPO	Hydrogen phosphorus oxide	hpo
41	H₂NN	Isodiazene	h2nn
42	P₂H₄	Diphosphine	p2h4
43	CH₃PH₂	Methyl phosphine	ch3ph2
44	LiO^-	lithium oxide anion	lio-
45	LiSe	Lithium monoselenide	lise
46	BeS	beryllium sulfide	bes
47	MgO	magnesium oxide	mgo
48	MgS	magnesium sulfide	mgs
49	AlO	Aluminum monoxide	alo
50	BS	boron sulfide	bs
51	AlS	Aluminum sulfide	als
52	GaS	Gallium monosulfide	gas
53	SiO	Silicon monoxide	sio
54	SiS	silicon monosulfide	sis
55	CSe⁺	Carbon monoselenide cation	cse+
56	GeSe	Germanium monoselenide	gese
57	PS	phosphorus sulfide	ps
58	O₂^--	dioxygen dianion	o2--
59	SeS⁺	selenium monosulfide cation	ses+
60	TeO	Tellurium monoxide	teo
61	Te₂	Tellurium diatomic	te2
62	NaOH	sodium hydroxide	naoh
63	MgOH	magnesium hydroxide	mgoh
64	HBS	hydrogen boron sulfide	hbs
65	HCO	Formyl radical	hco
66	HNO	Nitrosyl hydride	hno
67	H₂CSe	Selenoformaldehyde	h2cse
68	H₂Se₂	hydrogen diselenide	h2se2
69	CH₃O	Methoxy radical	ch3o
70	CH₃S	thiomethoxy	ch3s
71	H₂ONH₃	Water Ammonia Dimer	h2onh3
72	KI	Potassium Iodide	ki
73	BeF	Beryllium monofluoride	bef
74	BeCl	beryllium monochloride	becl
75	MgF	Magnesium monofluoride	mgf
76	MgCl	magnesium monochloride	mgcl
77	ZnF^-	Zinc monofluoride anion	znf-
78	ZnF⁺	Zinc monofluoride cation	znf+
79	AlF	Aluminum monofluoride	alf
80	BCl	boron monochloride	bcl
81	AlI	Aluminum monoiodide	ali
82	GaBr	Gallium monobromide	gabr
83	CCl	carbon monochloride	ccl
84	SiCl	Clorosilylidyne	sicl
85	NF	nitrogen fluoride	nf
86	PF	phosphorus monofluoride	pf
87	PCl	phosphorus chloride	pcl
88	SbF	Antimony monofluoride	sbf
89	SbCl	Antimony monochloride	sbcl
90	ClO	Monochlorine monoxide	clo
91	BrO⁺	Bromine monoxide cation	bro+
92	SBr	Sulfur monobromide radical	sbr
93	SBr⁺	Sulfur monobromide cation	sbr+
94	SeBr	Selenium monobromide	sebr
95	HSiF	fluorosilylene	hsif
96	HSiCl	Chlorosilylene	hsicl
97	HSiBr	monobromosilylene	hsibr
98	HOF	Hypofluorous acid	hfo
99	DOCl	Hypochlorous acid-d	docl
100	HOI	Hypoiodous acid	hoi
101	FHF	Hydrogen difluoride	fhf
102	H₂F₂	Hydrogen fluoride dimer	h2f2
103	CH₃Cl⁺	Methyl chloride cation	ch3cl+
104	SiH₃F	monofluorosilane	sih3f
105	GeH₃F	monofluorogermane	geh3f
106	GeH₃Cl	monochlorogermane	geh3cl
107	SiH₃Br	bromosilane	sih3br
108	CH₃I	methyl iodide	ch3i
109	SiH₃I	Silyl Iodide	sih3i
110	C₃⁺	carbon trimer cation	c3+
111	SiC₂	Silicon dicarbide	sic2
112	C₃H₃	Propargyl radical	propargyl
113	CH₂CCH₂	allene	allene
114	CuCN	Copper cyanide	cucn
115	AlCN	Aluminum monocyanide	alcn
116	AlNC	Aluminum isocyanide	alnc
117	CNN	Diazocarbene	cnn
118	HCNN	diazomethyl radical	hcnn
119	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
120	C₂H₅N	Aziridine	c2h5n
121	NH₂BHNH₂	diaminoborane	nh2bhnh2
122	CH₃NHCH₃	Dimethylamine	ch3nhch3
123	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
124	LiO₂	Lithium dioxide	lio2
125	BO₂	Boron dioxide	bo2
126	SiO₂	silicon dioxide	sio2
127	SCTe	Carbon sulfide Telluride	scte
128	PO₂	Phosphorus dioxide	po2
129	O₃⁺	Ozone cation	o3+
130	SSO	Disulfur monoxide	sso
131	TeO₂	Tellurium Dioxide	teo2
132	CS₂H⁺	Carbon disulfide, protonated	cs2h+
133	HNCO	Isocyanic acid	hnco
134	HOCN	cyanic acid	hocn
135	HNNO	nitrosoazane	hnno
136	CH₃CO^-	Acetyl anion	ch3co-
137	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
138	H₂OH₂CO	water formaldehyde dimer	h2oh2co
139	CH₃OCH₃	Dimethyl ether	meome
140	CH₃SCH₃	Dimethyl sulfide	mesme
141	CH₃OHH₂O	methanol water dimer	ch3ohh2o
142	H₂OCH₃OH	water methanol dimer	h2och3oh
143	ClCN	chlorocyanogen	clcn
144	FBO	Boron monofluoride monoxide	fbo
145	ZnCl₂	Zinc dichloride	zncl2
146	BeBr₂	Beryllium bromide	bebr2
147	CaF₂	Calcium difluoride	caf2
148	FNO	Nitrosyl fluoride	fno
149	ClNO	Nitrosyl chloride	clno
150	SiCl₂	Dichlorosilylene	sicl2
151	FOO	Dioxygen monofluoride radical	foo
152	FOO⁺	Fluorine dioxide cation	foo+
153	ClOO	chloroperoxy radical	cloo
154	ClOO⁺	chloroperoxy cation	cloo+
155	OClO	Chlorine dioxide	oclo
156	ClS₂	Sulfur chloride	cls2
157	NF₂	Difluoroamino radical	nf2
158	PF₂⁺	Phosphorus difluoride cation	pf2+
159	F₂O	Difluorine monoxide	f2o
160	Cl₂O	Dichlorine monoxide	cl2o
161	SeF₂	Selenium difluoride	sef2
162	SeCl₂	Selenium Dichloride	secl2
163	SBr₂	Sulfur dibromide	sbr2
164	SeBr₂	Selenium dibromide	sebr2
165	Br₃^-	tribromide anion	br3-
166	I₃^-	triiodide	i3-
167	BHF₂	Difluoroborane	bhf2
168	BHCl₂	Borane, dichloro-	bhcl2
169	CH₂F₂	Methane, difluoro-	ch2f2
170	CH₂ClI	chloroiodomethane	ch2cli
171	CH₂BrI	bromoiodomethane	ch2bri
172	CH₂CHF	Ethene, fluoro-	ch2chf
173	CH₂CHF⁺	fluoroethene cation	ch2chf+
174	C₂H₃Cl	Ethene, chloro-	ch2chcl
175	CH₃CH₂Cl	Ethyl chloride	c2h5cl
176	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
177	C₂H₃CCH	1-Buten-3-yne	c2h3cch
178	C₄H₆	1-Methylcyclopropene	c3100047
179	C₄H₆	Cyclobutene	c822355
180	C₄H₆	Methylenecyclopropane	c6142730
181	CH₂CCHCH₃	1,2-Butadiene	butad12
182	CH₂CHCHCH₂	1,3-Butadiene	c106990
183	CH₃CCCH₃	2-Butyne	c503173
184	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
185	B(CH₃)₃	trimethylborane	bme3
186	C(CH₃)₃	Tert-butyl radical	tbutyl
187	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
188	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
189	CH₃CH(CH₃)CH₃	Isobutane	isobutane
190	SiH(CH₃)₃	trimethylsilane	trimsi
191	P₄	Phosphorus tetramer	p4
192	HCCCN	Cyanoacetylene	hcccn
193	C₃H₃N	acrylonitrile	ch2chcn
194	C₂H₅CN	ethyl cyanide	c2h5cn
195	C₃H₇N	Cyclopropylamine	cpram
196	C₃H₇N	Azetidine	azet
197	CH₃NHNHCH₃	dimethyl hydrazine	dmh
198	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
199	N(CH₃)₃	Trimethylamine	trimeam
200	Li₂O₂	dilithium dioxide	li2o2
201	Na₂O₂	disodium dioxide	na2o2
202	K₂O₂	dipotassium dioxide	k2o2
203	B₂O₂	Diboron dioxide	b2o2
204	CO₃	Carbon trioxide	co3
205	SO₃^--	Sulfate dianion	so3--
206	TeO₃	Tellurium trioxide	teo3
207	HNO₃	Nitric acid	hno3
208	C₂H₂CO	cyclopropenone	c2h2co
209	HCCCHO	2-propynal	hcccho
210	C₂H₂O₂	Ethanedial	c2h2o2
211	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
212	H₂CS₃	thiocarbonic acid	h2cs3
213	C₂H₃NO	Nitrosoethylene	c2h3no
214	C₃H₄O	2-Propyn-1-ol	c107197
215	C₃H₄O	allenol	c9000071
216	C₃H₄O	Cyclopropanone	cpone
217	C₃H₄O	Methylketene	c6004440
218	NH₂CONH₂⁺	Urea cation	urea+
219	NH₂CSNH₂	Thiourea	thiourea
220	CH₃COOH	Acetic acid	ch3cooh
221	CH₃OCHO	methyl formate	ch3ocho
222	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
223	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
224	HCOOHH₂O	Formic acid water dimer	hcoohh2o
225	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
226	CH₃CONH₂	Acetamide	acetamide
227	C₃H₆O	Propylene oxide	prox
228	CH₃COCH₃	Acetone	acetone
229	C₃H₆S	Thietane	thietane
230	C₃H₆S	Thiirane, methyl-	methiirane
231	C₂H₆O₂	1,2-Ethanediol	ethdiol
232	CH₃SOCH₃	Dimethyl sulfoxide	dmso
233	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
234	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
235	C₃H₇OH	1-Propanol	proh
236	C₃H₇SH	1-Propanethiol	prsh
237	CH₃CHSHCH₃	2-Propanethiol	isoprsh
238	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
239	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
240	Na₂F₂	Sodium Fluoride Dimer	na2f2
241	Na₂Cl₂	Disodium dichloride	na2cl2
242	ClNO₂	Nitryl chloride	clno2
243	N₂F₂	(Z)-Difluorodiazene	n2f2_z
244	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
245	CF₂O	Carbonic difluoride	f2co
246	CCl₂O	Phosgene	cl2co
247	BClF₂	Chlorodifluoroborane	bclf2
248	AlF₂Cl	Aluminum chloride difluoride	alclf2
249	AlFCl₂	Aluminum dichloride fluoride	alcl2f
250	AlCl₃	Aluminum trichloride	alcl3
251	AlBr₃	Aluminum Bromide	albr3
252	ClO₃	Chlorine trioxide	clo3
253	BrO₃^-	Bromate anion	bro3-
254	CF₃	Trifluoromethyl radical	cf3
255	CCl₃	Trichloromethyl radical	ccl3
256	SOCl₂	thionyl chloride	socl2
257	NF₃	Nitrogen trifluoride	nf3
258	PF₃	Phosphorus trifluoride	pf3
259	AsF₃	Arsenic trifluoride	asf3
260	PCl₃	Phosphorus trichloride	pcl3
261	SbF₃	Antimony Trifluoride	sbf3
262	SbCl₃	Antimony Trichloride	sbcl3
263	AsBr₃	Arsenic tribromide	asbr3
264	PI₃	Phosphorus triiodide	pi3
265	IF₃	iodone trifluoride	if3
266	CHF₃	Methane, trifluoro-	chf3
267	CHCl₃	Chloroform	chcl3
268	SiHCl₃	Trichlorosilane	sihcl3
269	CHF₂I	difluoroiodomethane	chf2i
270	CHFClI	fluorochloroiodomethane	chfcli
271	CHCl₂I	dichloroiodomethane	chcl2i
272	CHI₃	Iodoform	chi3
273	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
274	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
275	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
276	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
277	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
278	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
279	CH₃COF	Acetyl fluoride	ch3cof
280	CH₃COCl	Acetyl Chloride	ch3cocl
281	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
282	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
283	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
284	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
285	CH₂CFCH₃	2-fluoropropene	2fpro
286	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
287	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
288	C₅H₆	1,3-Cyclopentadiene	c542927
289	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
290	C₅H₆	3-Penten-1-yne, (E)-	c2004695
291	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
292	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
293	C₅H₆	Cyclopropylacetylene	c6746947
294	C₅H₇	1,3-pentadienyl radical	pdyl
295	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
296	C₅H₈	1,2-Pentadiene	c591957
297	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
298	C₅H₈	1,3-Pentadiene, (E)-	c2004708
299	C₅H₈	2,3-Pentadiene	c591968
300	C₅H₈	Cyclobutane, methylene-	c1120565
301	C₅H₈	Cyclopentene	c142290
302	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
303	C₅H₁₀	1-Butene, 2-methyl-	c563462
304	C₅H₁₀	2-Butene, 2-methyl-	c513359
305	C₅H₁₀	2-Pentene, (E)-	c646048
306	C₅H₁₀	2-Pentene, (Z)-	c627203
307	C₅H₁₀	Cyclopentane	c287923
308	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
309	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
310	C₅H₁₂	Butane, 2-methyl-	buta2
311	C₅H₁₂	Pentane	pentane
312	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
313	N₂O₃	Dinitrogen trioxide	n2o3
314	C₂H₃N₃	1H-1,2,4-Triazole	c288880
315	C₄H₄N	pyrrolide radical	c4h4n
316	C₃H₄N₂	1H-Pyrazole	1hpyraz
317	C₄H₅N	(E)-2-Butenenitrile	c627269
318	C₄H₅N	(Z)-2-Butenenitrile	c1190767
319	C₄H₅N	2H-pyrrole	pyrrole2
320	C₄H₅N	3H-pyrrole	pyrrole3
321	C₄H₅N	Cyclopropanecarbonitrile	c5500210
322	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
323	C₃H₆N₂	3-Aminopropionitrile	c151188
324	C₅H₈	Bicyclo[2.1.0]pentane	c185944
325	C₅H₈	Spiropentane	c157404
326	C₄H₉N	Cyclobutylamine	cbam
327	C₄H₉N	Pyrrolidine	pyrrolidine
328	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
329	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
330	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
331	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
332	B₂O₃	diboron trioxide	b2o3
333	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
334	H₂SO₄	Sulfuric acid	h2so4
335	C₃H₃NO	Isoxazole	isox
336	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
337	CH₃NO₃	Methyl nitrate	ch3no3
338	C₄H₄O	Furan	furan
339	C₄H₄O⁺	Furan cation	furan+
340	C₄H₄S	Thiophene	furans
341	C₃H₄O₂	β–Propiolactone	beta
342	C₃H₄O₂	2-Propenoic acid	propenoic2
343	C₃H₄O₂	propanedial	propanedial
344	C₂H₄O₃	trioxolane124	triox
345	CH₂CHCONH₂	Acrylamide	c79061
346	CH₅N₃S	Hydrazinecarbothioamide	c79196
347	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
348	C₄H₆O	Cyclobutanone	cbutone
349	C₄H₆O	Furan, 2,3-dihydro-	furan23h
350	C₄H₆O	Furan, 2,5-dihydro-	furan25h
351	CHOCHCHCH₃	2-Butenal	butenal2
352	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
353	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
354	C₂H₆N₂O	Urea, methyl-	c598505
355	C₃H₆O₂	1,3-Dioxolane	dioxolane
356	CH₃CH₂COOH	Propanoic Acid	propanoic
357	C₃H₇NO	Propanamide	propanam
358	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
359	C₄H₈O	Furan, tetrahydro-	thf
360	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
361	CH₃COCH₂CH₃	2-Butanone	buta2one
362	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
363	CHOCH₂CH₂CH₃	Butanal	butanal
364	C₃H₈O₂	1,3-Propanediol	c504632
365	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
366	C₃H₈O₂	Methane, dimethoxy-	c109875
367	C₃H₈O₂	Propylene glycol	c57556
368	C₃H₈S₂	1,3-Propanedithiol	c109808
369	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
370	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
371	C₄H₁₀O	Ethoxy ethane	etoet
372	C₄H₁₀O	Propane, 2-methoxy-	c598538
373	C₄H₁₀O⁺	1-Butanol cation	butanol1+
374	C₂H₅SC₂H₅	Diethyl sulfide	etset
375	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
376	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
377	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
378	FNO₃	Fluorine nitrate	fno3
379	TiCl₄	Titanium tetrachloride	ticl4
380	ClFO₃	Perchloryl fluoride	clfo3
381	SO₂Cl₂	Sulfuryl chloride	so2cl2
382	F₃NO	Nitrogen trifluoride oxide	f3no
383	F₃PO	Phosphoryl fluoride	pf3o
384	Cl₃PO	Phosphoryl chloride	pcl3o
385	CF₄	Carbon tetrafluoride	cf4
386	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
387	SiF₄	Silicon tetrafluoride	sif4
388	CF₂Cl₂	difluorodichloromethane	cf2cl2
389	CFCl₃	Trichloromonofluoromethane	cfcl3
390	CCl₄	Carbon tetrachloride	ccl4
391	CCl₄⁺	Carbon tetrachloride cation	ccl4+
392	SiCl₄	Silane, tetrachloro-	sicl4
393	CF₃I	trifluoroiodomethane	cf3i
394	CCl₃I	trichloroiodomethane	ccl3i
395	CFClBrI	fluorochlorobromoiodomethane	cfclbri
396	CF₂I₂	difluorodiiodomethane	cf2i2
397	CCl₂I₂	dichlorodiiodomethane	ccl2i2
398	SiBr₄	Silicon tetrabromide	sibr4
399	CBr₃I	tribromoiododmethane	cbr3i
400	GeBr₄	Germanium tetrabromide	gebr4
401	SiI₄	silicon tetraiodide	sii4
402	SCl₄	Sulfur tetrachloride	scl4
403	CHClCCl₂	Trichloroethylene	chclccl2
404	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
405	HSO₃F	Fluorosulfonic acid	hso3f
406	CHClCCHCl	1,3-dichloroallene	chclcchcl
407	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
408	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
409	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
410	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
411	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
412	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
413	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
414	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
415	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
416	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
417	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
418	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
419	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
420	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
421	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
422	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
423	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
424	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
425	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
426	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
427	C₄H₉F	1-fluorobutane	butaf1
428	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
429	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
430	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
431	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
432	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
433	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
434	C₆H₆	2,4-Hexadiyne	hexadiyne
435	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
436	C₆H₆	Benzene	benzene
437	C₆H₆⁺	Benzene cation	c6h6+
438	C₆H₈	(E)-hexa-1,3,5-triene	c821078
439	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
440	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
441	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
442	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
443	C₆H₈	3-Methylenecyclopentene	c930267
444	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
445	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
446	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
447	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
448	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
449	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
450	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
451	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
452	C₆H₁₀	1-Hexyne	hexyne1
453	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
454	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
455	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
456	C₆H₁₀	2-Hexyne	c764352
457	C₆H₁₀	cyclohexene	cyclohexene
458	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
459	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
460	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
461	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
462	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
463	C₆H₁₂	(E)-2-Hexene	e2hexene
464	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
465	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
466	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
467	C₆H₁₂	3-methylenepentane	c760214
468	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
469	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
470	C₆H₁₂	Cyclopentane, methyl-	c96377
471	C₆H₁₂	Ethylcyclobutane	c4806615
472	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
473	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
474	C₆H₁₄	Hexane	hexane
475	C₆H₁₄	Pentane, 2-methyl-	penta2
476	C₆H₁₄	Pentane, 3-methyl-	penta3
477	C₄N₂	2-Butynedinitrile	c4n2
478	C₃H₃N₃	1,3,5-Triazine	triazine135
479	CH₃N₅	5-Aminotetrazole	c4418615
480	C₄H₄N₂	1,3-Diazine	diazine13
481	C₄H₄N₂	Pyridazine	pyridazine
482	C₄H₄N₂	Succinonitrile	c110612
483	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
484	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
485	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
486	C₅H₅N	E-2,4-pentadienenitrile	bdcn
487	C₅H₅N	Pyridine	pyridine
488	B₃N₃H₆	borazine	borazine
489	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
490	C₅H₇N	(E)-2-Pentenenitrile	c26294984
491	C₅H₇N	(E)-3-Pentenenitrile	c16529661
492	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
493	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
494	C₅H₇N	Cyclobutanecarbonitrile	c4426113
495	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
496	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
497	C₅H₉N	Pentanenitrile	c110598
498	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
499	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
500	C₅H₁₁N	Cyclopentanamine	cypentam
501	C₅H₁₁N	Piperidine	piper
502	C₄H₁₂N₂	1,2-Butanediamine	c4426486
503	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
504	Li₂CO₃	Lithium Carbonate	li2co3
505	C₂O₄^--	oxalate anion	c2o4
506	N₂O₄	Dinitrogen tetroxide	n2o4
507	C₂H₃NO₃	Oxamic acid	oxamic
508	C₄H₄O₂	2(5H)-Furanone	furanone
509	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
510	C₂H₄N₂O₂	Oxalamide	oxalamide
511	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
512	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
513	C₂H₄O₄	Formic acid dimer	fadimer
514	C₄H₅NO	3-Methylisoxazole	isox3m
515	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
516	C₄H₅NS	4-Methylthiazole	c693958
517	C₅H₆O	2-methylfuran	furan2m
518	C₅H₆S	Thiophene, 2-methyl-	c554143
519	C₅H₆S	Thiophene, 3-methyl-	c616444
520	C₄H₆O₂	γ–Butyrolactone	c96480
521	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
522	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
523	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
524	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
525	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
526	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
527	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
528	C₄H₆OS	Vinyl sulfoxide	c1115157
529	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
530	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
531	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
532	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
533	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
534	C₄H₇NO	2-Pyrrolidinone	c616455
535	C₄H₇NO	Methacrylamide	c79390
536	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
537	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
538	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
539	CH₃CH(NH₂)COOH	Alanine	alanine
540	CH₃NHCH₂COOH	Sarcosine	sarcosine
541	NH₂CH₂CH₂COOH	β–alanine	betaalanine
542	NH₂COOC₂H₅	Urethane	urethane
543	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
544	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
545	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
546	NH₂CONHC₂H₅	Urea, ethyl-	c625525
547	C₄H₈O₂	1,3-Dioxane	dioxan13
548	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
549	C₄H₈O₂	1,4-Dioxane	dioxan14
550	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
551	C₄H₈OS	s-Ethyl thioacetate	c625605
552	C₃H₈O₃	1,2,3-Propanetriol	glycerin
553	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
554	C₄H₉NO	Butanamide	c541355
555	C₄H₉NO	Propanamide, 2-methyl-	c563837
556	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
557	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
558	C₅H₁₀O	2-Pentanone	mpk
559	C₅H₁₀O	Cyclopentanol	c96413
560	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
561	C₅H₁₀O	Pentanal	pal
562	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
563	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
564	C₅H₁₀S	Cyclopentanethiol	c1679078
565	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
566	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
567	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
568	C₄H₁₀O₂	1,3-Butanediol	budiol13
569	C₄H₁₀O₂	1,4-Butanediol	budiol14
570	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
571	C₄H₁₀OS	Diethyl sulfoxide	c70291
572	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
573	C₄H₁₁NO	Diethylhydroxylamine	c3710847
574	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
575	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
576	C₅H₁₂O	1-Pentanol	pentanol1
577	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
578	C₅H₁₂O	2-Pentanol	peol2
579	C₅H₁₂O	3-Pentanol	pentan3ol
580	C₅H₁₂O	Butane, 1-methoxy-	meobu
581	C₅H₁₂O	Propane, 1-ethoxy-	proet
582	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
583	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
584	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
585	C₅H₁₂S	1-Pentanethiol	c110667
586	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
587	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
588	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
589	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
590	C₅H₁₂S	Ethyl propyl sulfide	c4110503
591	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
592	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
593	CF₃CN	Acetonitrile, trifluoro-	cf3cn
594	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
595	B₂F₄	Diboron tetrafluoride	b2f4
596	B₂Cl₄	Diboron tetrachloride	b2cl4
597	C₂F₄	Tetrafluoroethylene	c2f4
598	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
599	C₂FCl₃	fluorotrichloroethene	c2fcl3
600	C₂Cl₄	Tetrachloroethylene	c2cl4
601	PF₅	Phosphorus pentafluoride	pf5
602	PCl₅	Phosphorus pentachloride	pcl5
603	SbCl₅	Antimony pentachloride	sbcl5
604	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
605	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
606	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
607	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
608	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
609	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
610	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
611	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
612	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
613	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
614	C₄H₈O₂	Butanoic acid	bua
615	C₆H₅CH₂	benzyl radical	benzyl
616	C₆H₅CH₃	toluene	toluene
617	C₇H₈	cycloheptatriene	cht
618	C₇H₈	Quadricyclane	qucy
619	C₇H₁₂	Norbornane	nor
620	C₇H₁₆	2-methylhexane	2mhex
621	C₇H₁₆	3-methylhexane	hex3m
622	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
623	C₆H₇N	2-Methylpyridine	mp
624	C₆H₅NH₂	aniline	aniline
625	C₆H₁₃N	2-Methylpiperidine	pip2m
626	C₆H₁₃N	cyclohexanamine	cham
627	N₂O₅	Dinitrogen pentoxide	n2o5
628	C₆H₅O	phenoxy radical	phenoxy
629	C₅H₅NO	2(1H)-Pyridinone	c72762006
630	C₅H₅NO	2(3H)-Pyridinone	c9000048
631	C₅H₅NO	2(5H)-Pyridinone	c9000037
632	C₅H₅NO	2-Pyridinol	c109104
633	C₅H₅NO	3(2H)-Pyridinone	c9000004
634	C₅H₅NO	3(4H)-Pyridinone	c9000026
635	C₅H₅NO	3(6H)-Pyridinone	c9000015
636	C₅H₅NO	3-Pyridinol	c109002
637	C₅H₅NO	4(1H)-Pryidinone	c9000060
638	C₅H₅NO	4(3H)-Pryidinone	c9000059
639	C₅H₅NO	4-Pyridinol	c626642
640	C₆H₅OH	phenol	phenol
641	C₆H₆O	2,4-Cyclohexadienone	c24599573
642	C₆H₅SH	Benzenethiol	phsh
643	C₅H₈O₂	Acetylacetone	acac
644	C₄H₈O₂S	Sulfolane	sulfolane
645	CH(C₂H₃)₃	trivinyl methane	tvm
646	C₆H₁₀O	cyclohexanone	chexo
647	C₆H₁₂O	hexanal	c6h12o
648	C₆H₁₂O	Oxepane	oxepane
649	CF₃COCl	trifluoroacetyl chloride	cf3cocl
650	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
651	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
652	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
653	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
654	C₆H₅Cl	chlorobenzene	bzcl
655	C₆H₅Br	bromobenzene	bzbr
656	C₆H₅CCH	phenylacetylene	phac
657	C₈H₆	benzocyclobutadiene	bcbd
658	C₈H₆	Pentalene	pentalene
659	C₆H₅CHCH₂	Styrene	styrene
660	C₈H₈	cubane	cubane
661	C₈H₈	cyclooctatetraene	cot
662	C₆H₅CH₂CH₃	Ethylbenzene	etbz
663	CH₃C₆H₄CH₃	meta-xylene	mxylene
664	CH₃C₆H₄CH₃	paraxylene	pxylene
665	C₈H₁₆	cyclooctane	cyclooct
666	C₈H₁₈	Octane	c8h18
667	C₆H₅CN	phenyl cyanide	phcn
668	C₄O₄^--	squarate dianion	c4o4--
669	C₄H₄N₂O₂	Uracil	uracil
670	C₆H₅CHO	benzaldehyde	benzal
671	C₆H₅OCH₃	Anisole	anisole
672	C₅H₉NO₂	Proline	proline
673	C₆H₁₂O₂	Methyl pivalate	c598981
674	C₆H₁₂O₂	Hexanoic acid	hexa
675	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
676	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
677	IF₇	Iodine heptafluoride	if7
678	C₆H₄F₂	metadifluorobenzene	mdfb
679	C₆H₄F₂	orthodifluorobenzene	odfb
680	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
681	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
682	C₉H₈	Indene	indene
683	C₉H₁₂	n-propyl benzene	prbz
684	C₅H₄N₄	purine	purine
685	C₈H₇N	Indole	indole
686	C₆H₅NO₂	Nitrobenzene	c6h5no2
687	C₆H₅COOH	benzoic acid	benzo
688	C₆H₃F₃	Benzene trifluoride 123	bzf3a
689	C₈H₁₈O	1-Octanol	octanol
690	C₁₀H₁₆	adamantane	adamantane
691	C₆N₄^-	tetracyanoethylene anion	tcne-
692	C₃F₈	perfluoropropane	c3f8
693	Fe(CO)₅	Iron pentacarbonyl	ipc
694	Fe(C₅H₅)₂	ferrocene	fecp2
695	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
696	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
697	C₁₂H₈	Acenaphthylene	acenaph
698	C₁₂H₁₀	biphenyl	biphenyl
699	C₁₂H₁₀	Heptalene	heptalene
700	C₆H₁₂O₆	Inositol	inositol
701	C₆F₆	hexafluorobenzene	c6f6
702	S₂F₁₀	disulphur decafluoride	s2f10
703	C₁₃H₁₀	Fluorene	fluorene
704	C₁₄H₁₀	Anthracene	anth
705	C₁₄H₁₀	Phenanthrene	phenanthrene
706	C₁₄H₁₄	Bibenzyl	bibenzyl
707	C₁₂H₁₀N₂	azobenzene	azobenzene
708	C₁₆H₁₀	Pyrene	pyrene
709	C₁₈H₁₂	Tetracene	tetracene
710	C₁₉H₁₆	Triphenylmethane	tpm
711	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