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

List of which calculations are completed at B97D3 /daug-cc-pVTZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	D₂	Deuterium diatomic	¹Σ_g	D_∞h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	HD	Deuterium hydride	¹Σ_g	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He⁺	Helium atom cation	²S	K_h
12	HeH	Helium hydride	²Σ	C_∞v
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li^-	Lithium atom anion	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH^-	lithium hydride anion	²Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH^-	sodium hydride anion	²Σ	C_∞v
21	NaH⁺	sodium hydride cation	²Σ	C_∞v
22	CuH	Copper monohydride	¹Σ	C_∞v
23	BeH	beryllium monohydride	²Σ	C_∞v
24	BeH^-	berylium monohydride anion	¹Σ	C_∞v
25	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
28	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
29	TiH	Titanium monohydride	⁴Φ	C_∞v
30	ZnH	Zinc monohydride	²Σ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
35	BeH₂⁺	Beryllium dihydride cation
36	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
37	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Ga	Gallium atom	²P
41	Ga^-	Gallium atom anion	³P	O_h
42	Ga⁺	Gallium atom cation	¹S
43	BH	Boron monohydride	¹Σ	C_∞v
44	BH	Boron monohydride	³Π	C_∞v
45	BH^-	boron monohydride anion	²Π	C_∞v
46	BH^-	boron monohydride anion	⁴Σ	C_∞v
47	BH⁺	boron monohydride cation	²Σ	C_∞v
48	AlH	aluminum monohydride	¹Σ	C_∞v
49	AlH^-	aluminum monohydride anion	²Π	C_∞v
50	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
51	ScH	Scandium monohydride	¹Σ	C_∞v
52	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
53	GaH	Gallium monohydride	¹Σ	C_∞v
54	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
55	BH₂	boron dihydride	²A₁	C_2v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	AlH₂	aluminum dihydride	²A₁	C_2v
60	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
61	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
62	BH₃	boron trihydride	¹A₁^'	D_3h
63	BH₃^-	boron trihydride anion	²A₂^"	D_3h
64	BH₃⁺	boron trihydride cation	²E^'	D_3h
65	BH₃⁺	boron trihydride cation	²B₂	C_2v
66	BH₃⁺	boron trihydride cation		C_2v
67	AlH₃	aluminum trihydride	¹A₁^'	D_3h
68	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
69	AlH₃^-	aluminum trihydride anion		C_3v
70	AlH₃⁺	aluminum trihydride cation	²E	D_3h
71	ScH₃	Scandium trihydride	¹A₁^'	D_3h
72	ScH₃	Scandium trihydride	¹A₁	C_3v
73	GaH₃	Gallium trihydride	¹A₁^'	D_3h
74	BH₄	borohydride	²B₂	C_2v
75	BH₄^-	borohydride anion	¹A₁	T_d
76	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
77	C	Carbon atom	³P₀	K_h
78	Si^-	Silicon atom anion	⁴S	K_h
79	Ge	Germanium atom	³P	K_h
80	Ge^-	Germanium anion	⁴S	K_h
81	Ge⁺	Germanium cation	²P	K_h
82	CH	Methylidyne	²Π_1/2	C_∞v
83	CH	Methylidyne	⁴Σ^-	C_∞v
84	CH^-	methylidyne anion	³Σ	C_∞v
85	CH⁺	Methylidyne cation	¹Σ	C_∞v
86	SiH	Silylidyne	²Π	C_∞v
87	SiH^-	silicon monohydride anion	³Σ	C_∞v
88	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
89	GeH	germylidene	²Π	C_∞v
90	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
91	CH₂	Methylene	³B₁	C_2v
92	CH₂	Methylene	³Σ_G	D_∞h
93	CH₂	Methylene	¹A₁	C_2v
94	CH₂^-	methylene anion	²B₁	C_2v
95	CH₂⁺	methylene cation	²A₁	C_2v
96	CH₂⁺	methylene cation	²Π	D_∞h
97	SiH₂	silicon dihydride	¹A₁	C_2v
98	SiH₂	silicon dihydride	³B₁	C_2v
99	SiH₂^-	silicon dihydride anion	²B₁	C_2v
100	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
101	GeH₂	germylene	¹A₁	C_2v
102	GeH₂^-	germylene anion	²B₁	C_2v
103	CH₃	Methyl radical	²A₁	D_3h
104	CH₃^-	methyl anion	¹A₁	C_3v
105	CH₃⁺	methyl cation	¹A₁^'	D_3h
106	SiH₃	Silyl radical	²A₁	C_3v
107	SiH₃^-	Silyl anion	¹A₁	C_3v
108	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
109	GeH₃	Germyl radical	²A₁	C_3v
110	GeH₃⁺	germyl cation	¹A₁^'	D_3h
111	CD₄	methane-d4	¹A₁	T_d
112	CH₂D₂	methane-d2	¹A₁	C_2v
113	CH₃D	methane-d	¹A₁	C_3v
114	CH₄	Methane	¹A₁	T_d
115	CH₄⁺	Methane cation	²B₁	C_2v
116	CHD₃	methane-d3	¹A₁	C_3v
117	SiH₂D₂	silane-d2
118	SiH₄	Silane	¹A₁	T_d
119	SiH₄⁺	Silane cation	²B₁	C_2v
120	GeH₄	Germane	¹A₁	T_d
121	SiH₅⁺	Silane, protonated
122	N	Nitrogen atom	⁴S	K_h
123	As	Arsenic atomic	⁴S	K_h
124	As^-	Arsenic anion	³P	K_h
125	As⁺	Arsenic cation	³P	K_h
126	NH	Imidogen	³Σ^-	C_∞v
127	NH	Imidogen	¹Δ⁺	C_∞v
128	NH^-	Imidogen anion	²Π	C_∞v
129	NH⁺	imidogen cation	²Π	C_∞v
130	PH	phosphorus monohydride	³Σ^-	C_∞v
131	PH	phosphorus monohydride	¹Δ	C_∞v
132	PH^-	phosphorus monohydride anion	²Π	C_∞v
133	PH⁺	phosphorus monohydride cation	²Π	C_∞v
134	AsH	Arsenic monohydride	³Σ	C_∞v
135	AsH	Arsenic monohydride	¹Σ	C_∞v
136	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
137	ND₂	Amidogen-d2	²B₁	C_2v
138	NH₂	Amino radical	²B₁	C_2v
139	NH₂^-	amino anion	¹A₁	C_2v
140	NH₂⁺	Amino cation	³B₁	C_2v
141	NH₂⁺	Amino cation	¹A₁	C_2v
142	PH₂	Phosphino radical	²B₁	C_2v
143	PH₂^-	Phosphino anion	¹A₁	C_2v
144	PH₂⁺	Phosphino cation	¹A₁	C_2v
145	AsH₂	Arsenic dihydride	²A₁	C_2v
146	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
147	ND₃	Ammonia-d3	¹A₁	C_3v
148	NH₃	Ammonia	¹A₁	C_3v
149	NH₃^-	Ammonia anion	²A₁	C_3v
150	NH₃⁺	ammonia cation	²A₂^"	D_3h
151	PH₃	Phosphine	¹A₁	C_3v
152	PH₃⁺	Phosphine cation	²A₁	C_3v
153	AsH₃	Arsine	¹A₁	C_3v
154	AsH₃⁺	Arsine cation	²A₁	C_3v
155	AsH₄⁺	Arsonium
156	NH₄	Ammonium radical
157	NH₄⁺	ammonium cation	¹A₁	T_d
158	PH₄	Phosphoranyl radical
159	PH₄⁺	phosphonium cation
160	O	Oxygen atom	³S	K_h
161	S	Sulfur atom	³P	K_h
162	S	Sulfur atom
163	S^-	Sulfur atom anion	²P	K_h
164	Se	Selenium atom	³P	K_h
165	Se^-	Selenium atom anion	²P	K_h
166	Se⁺	Selenium atom cation	⁴S	K_h
167	DO	Hydroxyl-d	²Π	C_∞v
168	OH	Hydroxyl radical	²Π	C_∞v
169	OH^-	hydroxide anion	¹Σ	C_∞v
170	OH⁺	hydoxyl cation	³Σ	C_∞v
171	OH⁺	hydoxyl cation	³Π	C_∞v
172	OH⁺	hydoxyl cation	¹Σ	C_∞v
173	DS	Mercapto-d	²Π	C_∞v
174	HS	Mercapto radical	²Π	C_∞v
175	HS^-	mercapto anion	¹Σ	C_∞v
176	HS⁺	sulfur monohydride cation	³Σ	C_∞v
177	HS⁺	sulfur monohydride cation	¹Π	C_∞v
178	CrH	Chromium hydride	⁶Σ	C_∞v
179	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
180	HSe	Selenium monohydride	²Π	C_∞v
181	HSe^-	selenium monohydride anion	¹Σ	C_∞v
182	HSe⁺	selenium monohydride cation	³Σ	C_∞v
183	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
184	D₂O	Deuterium oxide	¹A₁	C_2v
185	H₂O	Water	¹A₁	C_2v
186	H₂O^-	water anion	²A₁	C_2v
187	H₂O^-	water anion	²A^'	C_s
188	H₂O⁺	water cation	²B₁	C_2v
189	HDO	Water-d1	¹A₁	C_2v
190	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
191	H₂S	Hydrogen sulfide	¹A₁	C_2v
192	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
193	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
194	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
195	H₂Se	Hydrogen selenide	¹A₁	C_2v
196	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
197	H₃O⁺	hydronium cation	¹A₁	C_3v
198	H₃S⁺	Sulfonium cation	¹A₁	C_3v
199	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
200	F	Fluorine atom	²P	K_h
201	F^-	Fluorine atom anion	¹S	K_h
202	Cl	Chlorine atom	²P	K_h
203	Cl^-	Chlorine atom anion	¹S	K_h
204	Br	Bromine atom	²P	K_h
205	Br^-	Bromine atom anion	¹S	K_h
206	Br⁺	Bromine atom cation	³P	K_h
207	DF	Hydrofluoric acid-d	¹Σ	C_∞v
208	HF	Hydrogen fluoride	¹Σ	C_∞v
209	HF^-	hydrogen fluoride anion	²Σ	C_∞v
210	HF⁺	hydrogen fluoride cation	²Π	C_∞v
211	DCl	Hydrochloric acid-d	¹Σ	C_∞v
212	HCl	Hydrogen chloride	¹Σ	C_∞v
213	HCl^-	hydrogen chloride anion	²Σ	C_∞v
214	HCl⁺	hydrogen chloride cation	²Π	C_∞v
215	HBr	hydrogen bromide	¹Σ	C_∞v
216	HBr^-	hydrogen bromide anion	²Σ	C_∞v
217	HBr⁺	hydrogen bromide cation	²Π	C_∞v
218	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
219	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
220	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
221	Ne	Neon atom
222	HeLi⁺	Helium Lithium cation
223	NeH	neon hydrogen	²Σ	C_∞v
224	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
225	ArH⁺	Argon hydride cation	¹Σ	C_∞v
226	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
227	Li₂	Lithium diatomic	¹Σ_g	D_∞v
228	Li₂	Lithium diatomic	³Σ_u	D_∞v
229	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
230	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
231	NaLi	lithium sodium	¹Σ	C_∞v
232	NaLi^-	lithium sodium anion	²Σ	C_∞v
233	NaLi⁺	lithium sodium cation	²Σ	C_∞v
234	Na₂	Sodium diatomic	¹Σ_g	D_∞h
235	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
236	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
237	Cu₂	Copper diatomic	¹Σ_g	D_∞h
238	LiBe	Lithium Beryllium	²Σ	C_∞v
239	LiMg	Lithium magnesium	²Σ	C_∞v
240	NaBe	Sodium Beryllium	²Σ	C_∞v
241	NaMg	Sodium Magnesium	²Σ	C_∞v
242	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
243	Be₂	Beryllium diatomic	³Π_g	D_∞h
244	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
245	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
246	BeMg	Beryllium Magnesium	¹Σ	C_∞v
247	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
248	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
249	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
250	LiB	Lithium boride	³Π	C_∞v
251	LiAl	Lithium Aluminum
252	NaAl	Sodium aluminum	¹Σ	C_∞v
253	BeB	Beryllium monoboride	²Π	C_∞v
254	B₂	Boron diatomic	³Σ_g	D_∞h
255	B₂	Boron diatomic	¹Σ_g	D_∞h
256	B₂	Boron diatomic	⁵Σ_u	D_∞h
257	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
258	B₂⁺	Boron diatomic cation	²Π	D_∞h
259	BAl	Boron Aluminum	³Σ	C_∞v
260	Al₂	Aluminum diatomic	³Σ_g	D_∞h
261	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
262	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
263	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
264	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
265	BGa	Boron Gallium	³Σ	C_∞v
266	AlGa	Aluminum Gallium	³Σ	C_∞v
267	AlGa	Aluminum Gallium	¹Σ	C_∞v
268	Ga₂	Gallium diatomic	³P_iu
269	HBBH	Diborane(2)	³Σ_G	D_∞h
270	LiBH₄	Lithium borohydride	¹A₁	C_3v
271	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
272	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
273	B₂H₆	Diborane	¹A_g	D_2h
274	B₂H₆⁺	Diborane cation
275	Al₂H₆	dialane	¹A_G	D_2h
276	Ga₂H₆	digallane	¹A_G	D_2h
277	LiC	Lithium Carbide	⁴Σ	C_∞v
278	BeC	Beryllium Carbide	³Σ^-	C_∞v
279	BeC	Beryllium Carbide
280	BC	boron monocarbide	⁴Σ^-	C_∞v
281	BC	boron monocarbide	²Π	C_∞v
282	BC^-	boron monocarbide anion	³Π_u	C_∞v
283	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
284	BC⁺	boron monocarbide cation	³Σ	C_∞v
285	BC⁺	boron monocarbide cation	¹Σ	C_∞v
286	AlC	Aluminum carbide	⁴Σ	C_∞v
287	BSi	Boron silicide	⁴Σ	C_∞v
288	BSi	Boron silicide	²Σ	C_∞v
289	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
290	C₂	Carbon diatomic	³Π_u	D_∞h
291	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
292	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
293	C₂⁺	carbon diatomic cation	²Π	D_∞h
294	SiC	silicon monocarbide	³Σ	C_∞v
295	SiC	silicon monocarbide	¹Σ	C_∞v
296	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
297	SiC⁺	silicon monocarbide cation	²Π	C_∞v
298	Si₂	Silicon diatomic	³Σ_g	D_∞h
299	Si₂	Silicon diatomic	¹Σ_g	D_∞h
300	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
301	Si₂⁺	silcon diatomic cation	²Π	D_∞h
302	GeC	Germanium monocarbide	¹Σ	C_∞v
303	SiGe	Silicon Germanium
304	SiGe	Silicon Germanium
305	Ge₂	Germanium diatomic	³Σ_g	D_∞h
306	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
307	C₂H	Ethynyl radical	²Σ	C_∞v
308	C₂H	Ethynyl radical
309	C₂H^-	Ethynyl anion	¹Σ	C_∞v
310	C₂H⁺	Ethynyl cation	³Π	C_∞v
311	C₂H⁺	Ethynyl cation	¹A^'	C_s
312	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
313	ZnCH₂	Zinc methylene	³B₁	C_2v
314	ZnCH₂	Zinc methylene	¹A₁	C_2v
315	ZnCH₂	Zinc methylene	¹A^'	C_s
316	C₂H₂	Acetylene	¹Σ_g	D_∞h
317	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
318	C₂H₂⁺	acetylene cation
319	CCH₂	vinylidene	¹A₁	C_2v
320	CCH₂	vinylidene	³B₂	C_2v
321	H₂CC^-	vinylidene anion
322	HCCH^-	acetylene anion
323	HCCH^-	acetylene anion
324	Si₂H₂	disilyne
325	Si₂H₂	disilyne
326	Si₂H₂	disilyne
327	Si₂H₂	disilyne
328	CH₃Li	methyl lithium	¹A₁	C_3v
329	ZnCH₃	Zinc monomethyl	²A₁	C_3v
330	CH₂BH	methyleneborane	¹A₁	C_2v
331	C₂H₃	vinyl	²A^'	C_s
332	C₂H₃^-	vinyl anion	¹A^'	C_s
333	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
334	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
335	C₂H₄	Ethylene	¹A_g	D_2h
336	C₂H₄	Ethylene
337	C₂H₄^-	Ethylene anion	²B_2g	D_2h
338	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
339	C₂H₄⁺	Ethylene cation	²B₃	D₂
340	CH₃CH	methylmethylene	³A^"	C_s
341	CH₂SiH₂	silaethylene	¹A₁	C_2v
342	Si₂H₄	Disilene
343	Si₂H₄	Disilene
344	Si₂H₄	Disilene
345	CH₃BH₂	methylborane	¹A^'	C_s
346	C₂H₅	Ethyl radical	²A^'	C_s
347	C₂H₅^-	Ethyl anion	¹A^'	C_s
348	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
349	C₂H₆	Ethane	¹A_1g	D_3d
350	C₂H₆	Ethane	¹A₁^'	D_3h
351	C₂H₆⁺	ethane cation	²B_g	C_2h
352	C₂H₆⁺	ethane cation	²A_1g	D_3d
353	CH₃SiH₃	methyl silane	¹A₁	C₃
354	Si₂H₆	disilane	¹E_u	D_3d
355	GeH₃CH₃	methyl germane	¹A₁	C_3v
356	C₂H₇⁺	Ethane, protonated	¹A	C₂
357	LiN	Lithium Nitride	³Σ	C_∞v
358	LiN	Lithium Nitride	¹Σ	C_∞v
359	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
360	LiN⁺	Lithium Nitride cation	²Π	C_∞v
361	LiP	Lithium monophosphide
362	LiP	Lithium monophosphide
363	BeN	Beryllium mononitride	⁴Σ	C_∞v
364	BeN	Beryllium mononitride	²Π	C_∞v
365	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
366	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
367	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
368	MgN	Magnesium Nitride
369	MgN	Magnesium Nitride
370	BN^-	boron nitride anion	²Σ	C_∞v
371	AlN^-	aluminum mononitride anion	²Σ	C_∞v
372	AlN⁺	aluminum mononitride cation	²Π	C_∞v
373	BP	Boron monophosphide	³Π	C_∞v
374	BP	Boron monophosphide	¹Σ	C_∞v
375	AlP	Aluminum monophosphide	³Σ	C_∞v
376	AlP	Aluminum monophosphide	³Π	C_∞v
377	GaN	Gallium mononitride	³Π	C_∞v
378	GaN	Gallium mononitride	¹Σ	C_∞v
379	GaP	Gallium monophosphide	³Σ	C_∞v
380	GaAs	Gallium arsenide	³Π
381	GaAs	Gallium arsenide	¹Σ
382	BN	boron nitride	³Π	C_∞v
383	BN	boron nitride	¹Σ	C_∞v
384	BN⁺	boron nitride cation	²Π	C_∞v
385	AlN	Aluminum nitride	³Π_i	C_∞v
386	AlN	Aluminum nitride	¹Σ	C_∞v
387	CN	Cyano radical	²Σ	C_∞v
388	CN^-	cyanide anion	¹Σ	C_∞v
389	CN⁺	Cyano cation	¹Σ	C_∞v
390	CP	Carbon monophosphide	²Σ	C_∞v
391	CP^-	carbon monophosphide anion	¹Σ	C_∞v
392	CP⁺	carbon monophosphide cation	³Σ	C_∞v
393	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
394	SiN	Silicon nitride	²Σ	C_∞v
395	SiN^-	silicon mononitride anion	¹Σ	C_∞v
396	SiN⁺	silicon mononitride cation	³Π	C_∞v
397	SiP	Silicon monophosphide	²Π	C_∞v
398	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
399	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
400	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
401	TiN	Titanium mononitride	²Σ	C_∞v
402	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
403	N₂	Nitrogen diatomic
404	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
405	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
406	PN	Phosphorus mononitride	¹Σ	C_∞v
407	PN^-	phosphorus nitride anion	²Π	C_∞v
408	PN⁺	phosphorus nitride cation	²Π	C_∞v
409	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
410	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
411	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
412	AsN	Arsenic mononitride	¹Σ	C_∞v
413	AsP	Arsenic monophosphide	¹Σ	C_∞v
414	As₂	Arsenic diatomic	¹Σ_g	D_∞h
415	HNB	hydrogen nitrogen boron	²Σ	C_∞v
416	HNC	hydrogen isocyanide	¹Σ	C_∞v
417	HCN	Hydrogen cyanide	¹Σ	C_∞v
418	HCN^-	Hydrogen cyanide anion	²A^'	C_s
419	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
420	HNC⁺	hydrogen isocyanide cation
421	HCP	Phosphaethyne	¹Σ	C_∞v
422	HCP⁺	Phosphaethyne cation
423	NNH	Dinitrogen monohydride	²A^'	C_s
424	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
425	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
426	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
427	LiNH₂	lithium amide
428	HBNH	Boranimine	¹Σ	C_∞v
429	CNH₂	Aminomethylidyne radical	²B₂	C_2v
430	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
431	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
432	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
433	HCNH	methyleneazane	²A^'	CS cis
434	HCNH	methyleneazane	²A^'	CS trans
435	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
436	H₂NN	Isodiazene
437	N₂H₂	(E)-diazene	¹A_g	C_2h
438	N₂H₂	(Z)-Diazene	¹A₁	C_2v
439	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
440	CH₂NH	Methanimine	¹A^'	C_s
441	CH₂NH⁺	Methanimine cation
442	CHNH₂	aminomethylene
443	CHNH₂⁺	Aminocarbene cation
444	CH₂PH	Phosphaethene	¹A^'	C_s
445	BH₂NH₂	Boranamine
446	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
447	N₂H₄	Hydrazine	¹A	C₂
448	N₂H₄⁺	hydrazine cation	²A_G	C_2h
449	P₂H₄	Diphosphine	¹A	C₂
450	CH₃NH₂	methyl amine	¹A^'	C_s
451	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
452	CH₃PH₂	Methyl phosphine	¹A^'	C_s
453	SiH₃NH₂	Silane, amino
454	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
455	BH₃PH₃	borane phosphine
456	BH₃NH₃	borane ammonia	¹A₁	C_3v
457	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
458	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
459	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
460	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
461	N₂H₇⁺	ammonia ammonium dimer
462	LiO	lithium oxide	²Σ	C_∞v
463	LiO^-	lithium oxide anion	¹Σ	C_∞v
464	LiO^-	lithium oxide anion	³Σ	C_∞v
465	LiO⁺	lithium oxide cation	³Σ	C_∞v
466	LiO⁺	lithium oxide cation	¹Σ	C_∞v
467	LiS	Lithium monosulfide	²Π	C_∞v
468	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
469	NaO	sodium monoxide	²Σ	C_∞v
470	NaO^-	sodium oxide anion	¹Σ	C_∞v
471	NaO⁺	sodium oxide cation	³Σ	C_∞v
472	NaS	Sodium sulfide	²Π	C_∞v
473	CuO	Copper Monoxide	²Π	C_∞v
474	LiSe	Lithium monoselenide
475	BeO	beryllium oxide	¹Σ	C_∞v
476	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
477	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
478	BeS	beryllium sulfide	¹Σ	C_∞v
479	MgO	magnesium oxide	¹Σ⁺	C_∞v
480	MgO^-	magnesium oxide anion	²Σ	C_∞v
481	MgO⁺	magnesium oxide cation	²Π	C_∞v
482	MgS	magnesium sulfide	¹Σ	C_∞v
483	MgS^-	magnesium sulfide anion	²Σ	C_∞v
484	MgS⁺	magnesium sulfide cation	²Π	C_∞v
485	ZnO	zinc monoxide	¹Σ	C_∞v
486	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
487	ZnS	Zinc sulfide	³Π	C_∞v
488	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
489	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
490	BO	boron monoxide	²Σ	C_∞v
491	BO^-	boron monoxide anion	¹Σ	C_∞v
492	AlO	Aluminum monoxide	²Σ	C_∞v
493	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
494	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
495	BS	boron sulfide	²Σ	C_∞v
496	BS^-	boron monosulfide anion	¹Σ	C_∞v
497	BS⁺	boron monosulfide cation	¹Σ	C_∞v
498	AlS	Aluminum sulfide	²Σ	C_∞v
499	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
500	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
501	ScO	Scandium monoxide	²Σ	C_∞v
502	GaO	Gallium monoxide	²Σ	C_∞v
503	GaS	Gallium monosulfide
504	BO⁺	boron monoxide cation	¹Σ	C_∞v
505	CO	Carbon monoxide	¹Σ	C_∞v
506	CO	Carbon monoxide	³Π	C_∞v
507	CO^-	carbon monoxide anion	²Π	C_∞v
508	CO⁺	carbon monoxide cation	²Σ	C_∞v
509	CS	carbon monosulfide	¹Σ	C_∞v
510	CS^-	carbon monosulfide anion	²Π	C_∞v
511	CS⁺	carbon monosulfide cation	²Σ	C_∞v
512	SiO	Silicon monoxide	¹Σ	C_∞v
513	SiO^-	silicon monoxide anion	²Π	C_∞v
514	SiO⁺	silicon monoxide cation	²Σ	C_∞v
515	SiS	silicon monosulfide	¹Σ	C_∞v
516	SiS^-	silicon monosulfide anion	²Π	C_∞v
517	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
518	TiO	Titanium monoxide	³Δ	C_∞v
519	CSe	Carbon monoselenide	¹Σ	C_∞v
520	CSe^-	Carbon monoselenide anion	²Π	C_∞v
521	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
522	GeO	Germanium monoxide	¹Σ	C_∞v
523	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
524	GeS	Germanium monosulfide	¹Σ	C_∞v
525	SiSe	Silicon Monoselenide
526	SiSe⁺	Silicon Monoselenide cation
527	GeSe	Germanium monoselenide
528	NO	Nitric oxide	²Π	C_∞v
529	NO^-	nitric oxide anion	³Σ	C_∞v
530	NO^-	nitric oxide anion	¹Δ	C_∞v
531	NO⁺	nitric oxide cation	¹Σ	C_∞v
532	NS	Mononitrogen monosulfide	²Π	C_∞v
533	NS^-	nitrogen sulfide anion	³Σ	C_∞v
534	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
535	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
536	PO	Phosphorus monoxide	²Π	C_∞v
537	PO^-	phosphorus monoxide anion	³Σ	C_∞v
538	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
539	PS	phosphorus sulfide	²Σ	C_∞v
540	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
541	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
542	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
543	VO	Vanadium monoxide	⁴Σ^-
544	AsO	Arsenic monoxide	²Π	C_∞v
545	NSe	Nitrogen monoselenide	²Π	C_∞v
546	AsS	Arsenic monosulfide	²Π	C_∞v
547	PSe	Phosphorus monoselenide	²Π	C_∞v
548	AsSe	Arsenic monoselenide	²Π	C_∞v
549	O₂	Oxygen diatomic	³Σ_g	D_∞h
550	O₂	Oxygen diatomic	¹Δ_g	D_∞h
551	O₂^-	oxygen diatomic anion	²Π	D_∞h
552	O₂^--	dioxygen dianion
553	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
554	SO	Sulfur monoxide	³Σ	C_∞v
555	SO	Sulfur monoxide	¹Σ	C_∞v
556	SO^-	sulfur monoxide anion	²Π	C_∞v
557	SO⁺	sulfur monoxide cation	²Π	C_∞v
558	S₂	Sulfur diatomic	³Σ_g	D_∞h
559	S₂	Sulfur diatomic	¹Σ	D_∞h
560	S₂^-	sulfur diatomic anion	²Π	D_∞h
561	S₂⁺	sulfur diatomic cation	²Π	D_∞h
562	SeO	Selenium monoxide	³Σ	C_∞v
563	SeO	Selenium monoxide	¹?	C_∞v
564	SeO^-	selenium monoxide anion	²Π	C_∞v
565	SeO⁺	selenium monoxide cation	²Π	C_∞v
566	SeS	Selenium monosulfide	³Σ	C_∞v
567	SeS^-	selenium monosulfide anion	²Π	C_∞v
568	SeS⁺	selenium monosulfide cation	²Π	C_∞v
569	Se₂	Selenium diatomic	³Σ_g	D_∞h
570	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
571	Se₂^-	selenium diatomic anion	²Π	D_∞h
572	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
573	LiOH	lithium hydroxide	¹Σ	C_∞v
574	NaOH	sodium hydroxide	¹Σ	C_∞v
575	BeOH	beryllium monohydroxide	²A^'	C_s
576	BeOH	beryllium monohydroxide	²Σ	C_∞v
577	MgOH	magnesium hydroxide	²A^'	C_s
578	HBO	Boron hydride oxide	¹Σ	C_∞v
579	HBS	hydrogen boron sulfide	¹Σ	C_∞v
580	COH	Hydroxymethylidyne
581	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
582	HCO	Formyl radical	²A^'	C_s
583	HCO^-	formyl anion	¹A^'	C_s
584	HCO⁺	Formyl cation	¹Σ	C_∞v
585	HCS	Thioformyl radical	²A^'	C_s
586	HCS	Thioformyl radical	²Π	C_∞v
587	HCS^-	Thioformyl anion	¹A^'	C_s
588	HCS^-	Thioformyl anion	³A^"	C_s
589	HCS⁺	Thioformyl cation	¹Σ	C_∞v
590	HNO	Nitrosyl hydride	¹A^'	C_s
591	HNO^-	Nitrosyl hydride anion	²A^"	C_s
592	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
593	NOH	Hydroxyimidogen	³A^"	C_s
594	NOH⁺	O-protonated nitric oxide	²A^'	C_s
595	HNS	Sulfur imide	¹A^'	C_s
596	HNS^-	Sulfur imide anion	²A	C_s
597	HO₂	Hydroperoxy radical	²A^"	C_s
598	HO₂	Hydroperoxy radical	²Π	C_∞v
599	HO₂^-	Hydroperoxy anion	¹A^'	C_s
600	HO₂⁺	Hydroperoxy cation	³A^"	C_s
601	HO₂⁺	Hydroperoxy cation	³Σ	C_∞v
602	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
603	HSO⁺	Sulfur Monoxide, S-protonated
604	SOH	Sulfur Hydroxide
605	SOH⁺	Sulfur Monoxide, protonated
606	HS₂	Thiosulfeno radical	²A^"	C_s
607	H₂CO	Formaldehyde	¹A₁	C_2v
608	H₂CO^-	formaldehyde anion	²A^'	C_s
609	H₂CO^-	formaldehyde anion
610	H₂CO⁺	formaldehyde cation	²B₂	C_2v
611	HOCH	hydroxycarbene	¹A^'	CS trans
612	HOCH	hydroxycarbene	¹A^'	CS cis
613	H₂CS	Thioformaldehyde	¹A₁	C_2v
614	H₂CS^-	thioformaldehyde anion
615	H₂CS^-	thioformaldehyde anion
616	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
617	H₂CSe	Selenoformaldehyde
618	H₂NO	nitroxide	²B₁	C_2v
619	H₂NO	nitroxide	²A^'	C_s
620	H₂O₂	Hydrogen peroxide	¹A	C₂
621	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
622	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
623	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
624	H₂OO	water oxide
625	HOSH	hydrogen thioperoxide
626	H₂S₂	Disulfane	¹A	C₂
627	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
628	H₂Se₂	hydrogen diselenide
629	CH₂OH	Hydroxymethyl radical	²A	C₁
630	CH₃O	Methoxy radical	²A^'	C₁
631	CH₃O^-	methoxy anion	¹A₁	C_3v
632	CH₃O⁺	Methoxy cation	³A₁	C_3v
633	CH₃S	thiomethoxy	²A^'	C_3v
634	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
635	NH₂OH	hydroxylamine	¹A^'	C_s
636	NH₂OH⁺	Hydroxylamine cation
637	NH₃O	Ammonia Oxide	¹A₁	C_3v
638	H₂POH	Phosphinous acid	¹A₁^'	CS trans
639	H₂POH	Phosphinous acid	¹A₁^'	CS cis
640	H₃PO	Phosphine oxide	¹A₁	C_3v
641	NH₂SH	Thiohydroxylamine
642	NH₃S	sulfidoazane
643	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
644	CH₃OH	Methyl alcohol	¹A^'	C_s
645	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
646	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
647	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
648	CH₃SH	Methanethiol	¹A^'	C_s
649	CH₃SH⁺	Methanethiol cation	²A^"	C_s
650	SiH₃OH	silanol
651	CH₃SeH	Methane selenol	¹A^'	C_s
652	NH₂OH₂⁺	protonated hydroxylamine
653	NH₃OH⁺	N-protonated hydroxylamine
654	H₂OH₂O	water dimer	¹A^'	C_s
655	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
656	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
657	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
658	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
659	LiF	lithium fluoride	¹Σ	C_∞v
660	LiCl	lithium chloride	¹Σ	C_∞v
661	LiCl^-	lithium chloride anion	²Σ	C_∞v
662	LiCl⁺	lithium chloride cation	²Π	C_∞v
663	NaF	sodium fluoride	¹Σ	C_∞v
664	NaF^-	sodium fluoride anion	²Σ	C_∞v
665	NaF⁺	sodium fluoride cation	²Σ	C_∞v
666	NaCl	Sodium Chloride	¹Σ	C_∞v
667	NaCl^-	sodium chloride anion	²Σ	C_∞v
668	NaCl⁺	sodium chloride cation	²Π	C_∞v
669	CuF	Copper monofluoride	¹Σ	C_∞v
670	LiBr	Lithium Bromide	¹Σ	C_∞v
671	LiBr^-	lithium bromide anion	²Σ	C_∞v
672	LiBr⁺	lithium bromide cation	²Π	C_∞v
673	CuCl	Copper monochloride	¹Σ	C_∞v
674	NaBr	Sodium Bromide	¹Σ	C_∞v
675	NaBr^-	sodium bromide anion	²Σ	C_∞v
676	NaBr⁺	sodium bromide cation	²Π	C_∞v
677	LiF^-	lithium fluoride anion	²Σ	C_∞v
678	LiF⁺	lithium fluoride cation	²Π	C_∞v
679	BeF	Beryllium monofluoride	²Σ	C_∞v
680	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
681	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
682	BeCl	beryllium monochloride	²Σ	C_∞v
683	MgF	Magnesium monofluoride	²Σ	C_∞v
684	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
685	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
686	MgCl	magnesium monochloride	²Σ	C_∞v
687	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
688	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
689	TiCl	Titanium Monochloride	⁴Σ	C_∞v
690	ZnF	Zinc monofluoride	²Σ	C_∞v
691	ZnF^-	Zinc monofluoride anion	¹Σ	C_∞v
692	ZnF⁺	Zinc monofluoride cation	¹Σ	C_2v
693	ZnCl	Zinc monochloride	²Σ	C_∞v
694	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
695	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
696	BF	Boron monofluoride	¹Σ	C_∞v
697	BF^-	Boron monofluoride anion	²Π	C_∞v
698	BF⁺	Boron monofluoride cation	²Σ	C_∞v
699	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
700	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
701	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
702	BCl	boron monochloride	¹Σ	C_∞v
703	BCl^-	boron monochloride anion	²Π	C_∞v
704	BCl⁺	boron monochloride cation	²Σ	C_∞v
705	AlCl	Aluminum monochloride	¹Σ	C_∞v
706	AlCl^-	aluminum monochloride anion	²Π	C_∞v
707	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
708	ScF	Scandium monofluoride	¹Σ	C_∞v
709	ScF	Scandium monofluoride	³Δ	C_∞v
710	BBr	Boron monobromide	¹Σ	C_∞v
711	GaF	Gallium monofluoride	¹Σ	C_∞v
712	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
713	AlBr	Aluminum monobromide
714	GaCl	Gallium monochloride	¹Σ_G	C_∞v
715	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
716	GaBr	Gallium monobromide
717	CF	Fluoromethylidyne	²Π	C_∞v
718	CF^-	carbon monofluoride anion	³Σ	C_∞v
719	CF^-	carbon monofluoride anion	¹Σ	C_∞v
720	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
721	CCl	carbon monochloride	²Π	C_∞v
722	CCl^-	carbon monochloride anion	³Σ	C_∞v
723	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
724	SiF	silicon monofluoride	²Π	C_∞v
725	SiF^-	silicon monofluoride anion	³Σ	C_∞v
726	SiF^-	silicon monofluoride anion	¹Σ	C_∞v
727	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
728	SiCl	Clorosilylidyne	²Π	C_∞v
729	SiCl^-	silicon monochloride anion	³Σ	C_∞v
730	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
731	CBr	Carbon monobromide	²Π	C_∞v
732	GeF	Germanium monofluoride	²Π	C_∞v
733	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
734	GeCl	Germanium monochloride	²Π	C_∞v
735	GeCl⁺	Germanium monochloride cation
736	SiBr	Silicon monobromide	²Π	C_∞v
737	SiBr⁺	Silicon monobromide cation
738	NF	nitrogen fluoride	³Σ	C_∞v
739	NF	nitrogen fluoride	¹Σ	C_∞v
740	NF^-	nitrogen monofluorine anion	²Π	C_∞v
741	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
742	NCl	nitrogen monochloride	³Σ	C_∞v
743	NCl	nitrogen monochloride	¹Σ	C_∞v
744	NCl^-	nitrogen monochloride anion	²Π	C_∞v
745	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
746	PF	phosphorus monofluoride	³Σ	C_∞v
747	PF	phosphorus monofluoride	¹Δ	C_∞v
748	PF^-	phosphorus monofluoride anion	²Π	C_∞v
749	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
750	PCl	phosphorus chloride	³Σ	C_∞v
751	PCl	phosphorus chloride	¹Σ	C_∞v
752	PCl^-	phosphorus monochloride anion	²Π	C_∞v
753	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
754	AsF	Arsenic monofluoride	³Σ	C_∞v
755	AsF	Arsenic monofluoride	¹Δ	C_∞v
756	NBr	nitrogen monobromide	³Σ^-	C_∞v
757	AsCl	Arsenic monochloride	³Σ	C_∞v
758	PBr	Phosphorus monobromide
759	FO	Oxygen monofluoride	²Π	C_∞v
760	FO^-	flourine oxide anion	¹Σ	C_∞v
761	FO⁺	fluorine monoxide cation	³Σ	C_∞v
762	ClO	Monochlorine monoxide	²Π	C_∞v
763	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
764	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
765	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
766	SF	Monosulfur monofluoride	²Π	C_∞v
767	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
768	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
769	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
770	SCl	sulfur monochloride	²Π	C_∞v
771	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
772	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
773	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
774	BrO	Bromine monoxide	²Π	C_∞v
775	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
776	BrO⁺	Bromine monoxide cation
777	SeF	Selenium monofluoride	²Π	C_∞v
778	SBr	Sulfur monobromide radical
779	SBr⁺	Sulfur monobromide cation
780	SeCl	Selenium monochloride	²Π	C_∞v
781	SeBr	Selenium monobromide
782	BrCl	Bromine monochloride	¹Σ	C_∞v
783	F₂	Fluorine diatomic	¹Σ_g	D_∞h
784	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
785	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
786	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
787	ClF^-	clorine monofluoride anion	²Σ	C_∞v
788	ClF⁺	clorine monofluoride cation	²Π	C_∞v
789	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
790	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
791	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
792	BrF	Bromine monofluoride	¹Σ	C_∞v
793	BrF^-	bromine fluoride anion	²Σ	C_∞v
794	BrF⁺	bromine fluoride cation	²Π	C_∞v
795	BrCl^-	bromine chloride anion	²Σ	C_∞v
796	BrCl⁺	bromine chloride cation	²Π	C_∞v
797	Br₂	Bromine diatomic	¹Σ_g	D_∞h
798	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
799	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
800	HCF	Fluoromethylene	¹A^'	C_s
801	HCF	Fluoromethylene	³A^"	C_s
802	HCCl	Chloromethylene	¹A^'	C_s
803	HCCl	Chloromethylene	³A^"	C_s
804	HCCl	Chloromethylene	³Σ	C_∞v
805	HSiF	fluorosilylene
806	HSiCl	Chlorosilylene
807	HSiBr	monobromosilylene
808	CHBr	bromomethylene	¹A^'	C_s
809	CHBr	bromomethylene	³A^"	C_s
810	HOF	Hypofluorous acid	¹A^'	C_s
811	DOCl	Hypochlorous acid-d	¹A^'	C_s
812	HOCl	hypochlorous acid	¹A^'	C_s
813	HOCl⁺	hypochlorous acid cation
814	HOBr	Hypobromous acid	¹A^'	C_s
815	HOBr⁺	Hypobromous acid cation	²A^"	C_s
816	F₂H⁺	Fluorine, protonated	¹A^'	C_s
817	FHF	Hydrogen difluoride	²Π	D_∞h
818	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
819	ClFH⁺	Chlorine fluoride, F-protonated
820	FClH⁺	Chlorine fluoride, Cl-protonated
821	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
822	CH₂Br	bromomethyl radical	²A^'	C_s
823	CH₂Br	bromomethyl radical
824	CH₂F	fluoromethyl radical	²A	C_s
825	CH₂F⁺	fluoromethyl cation
826	CH₂Cl⁺	chloromethyl cation
827	CH₂Cl	chloromethyl radical	²A^'	C_s
828	CH₂Cl	chloromethyl radical	²B₁	C_2v
829	NH₂F	monofluoroamine	¹A^'	C_s
830	NH₂Cl	chloramine	¹A^'	C_s
831	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
832	CH₃F⁺	methyl fluoride cation
833	CD₃F	methylfluoride-d3	¹A₁	C_3v
834	CH₃F	Methyl fluoride	¹A₁	C_3v
835	CD₃Cl	methyl chloride d3	¹A₁	C_3v
836	CH₃Cl	Methyl chloride	¹A₁	C_3v
837	CH₃Cl⁺	Methyl chloride cation
838	CH₃Cl⁺	Methyl chloride cation
839	CH₃Cl⁺	Methyl chloride cation
840	SiH₃F	monofluorosilane	¹A₁	C_3v
841	SiH₃Cl	chlorosilane	¹A₁	C₁
842	CH₃Br	methyl bromide	¹A₁	C_3v
843	GeH₃F	monofluorogermane
844	GeH₃Cl	monochlorogermane
845	SiH₃Br	bromosilane	¹A₁	C_3v
846	NH₃Cl⁺	protonated monochloroammonia
847	CH₃ClH⁺	methyl chloride, protonated
848	NH₄Cl	Ammonium chloride
849	LiNe⁺	Lithium Neon cation
850	Ne₂	Neon diatomic	¹Σ_g	D_∞h
851	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
852	Ar₂	Argon diatomic	¹S_g	D_∞h
853	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
854	Li₃	Lithium trimer	²B₂	C_2v
855	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
856	C₃	carbon trimer	¹Σ_g	D_∞h
857	C₃	carbon trimer	¹A₁	C_2v
858	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
859	C₃⁺	carbon trimer cation	²B₂	C_2v
860	SiC₂	Silicon dicarbide
861	C₃H₃	cyclopropenyl radical	²E^"	D_3h
862	C₃H₃	cyclopropenyl radical	²A^'	C_s
863	C₃H₃	Propargyl radical	²B₁	C_s
864	C₃H₃^-	Propargyl anion	¹A^'	C_s
865	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
866	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
867	C₃H₄	cyclopropene	¹A₁	C_2v
868	CH₂CCH₂	allene	¹A₁	D_2d
869	CH₃CCH	propyne	¹A^'	C_3v
870	C₃H₅	Allyl radical	²A₂	C_2v
871	C₃H₅	Allyl radical	²A^"	C_s
872	C₃H₅⁺	Allyl cation	¹A₁	C_2v
873	CH₃CHCH	1-propenyl radical	²A^'	C_s
874	C₃H₆	Cyclopropane	¹A₁^'	D_3h
875	CH₂CHCH₃	Propene	¹A^'	C_s
876	C₃H₇	n-Propyl radical	²A^"	C₁
877	C₃H₇⁺	cyclopropane, protonated
878	CH₃CHCH₃	Isopropyl radical	²A	C₂
879	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
880	C₃H₈	Propane	¹A₁	C_2v
881	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
882	Si₃H₈	trisilane
883	LiCN	lithium cyanide	¹Σ	C*V LiCN
884	LiCN	lithium cyanide	¹A^'	C_s
885	LiCN	lithium cyanide	¹Σ	C*V LiNC
886	NaCN	Sodium Cyanide	¹Σ	C_∞v
887	NaCN	Sodium Cyanide	¹A	C_s
888	NaCN	Sodium Cyanide	¹Σ	C_∞v
889	CuCN	Copper cyanide	¹Σ	C_∞v
890	CuCN	Copper cyanide	³Π	C_s
891	ZnCN	Zinc monocyanide	²Σ	C_∞v
892	ZnCN	Zinc monocyanide	²A^'	C_s
893	ZnNC	Zinc isocyanide	²Σ	C_∞v
894	AlCN	Aluminum monocyanide
895	AlNC	Aluminum isocyanide
896	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
897	CNN	Diazocarbene
898	NCN	Cyanoimidogen	³Σ_g	D_∞h
899	NCN	Cyanoimidogen	¹Σ_g	D_∞h
900	N₃	azide radical	²Π_g	D_∞h
901	N₃^-	azide anion	¹Σ_G	D_∞h
902	N₃⁺	azide cation	³Σ_g	D_∞h
903	N₃⁺	azide cation	³Σ	C_∞v
904	HCCN	cyanomethylene	³A^"	C_s
905	HCCN	cyanomethylene	³Σ	C_∞v
906	HN₃	hydrogen azide	¹A^'	C_s
907	HN₃⁺	Hydrazoic acid cation
908	HNCNH	diiminomethane	¹A	C₂
909	CH₂N₂	diazirine	¹A₁	C_2v
910	CH₂NN	diazomethane	¹A₁	C_2v
911	NH₂CN	cyanamide	¹A^'	C_s
912	NH₂CN	cyanamide	¹A₁	C_2v
913	HNNNH⁺	1,2-Triazadienium
914	NH₂NN⁺	hydrazoic acid, protonated
915	CH₃CN	Acetonitrile	¹A₁	C_3v
916	CH₃CN^-	acetonitrile anion	²E	C_3v
917	CH₃CN^-	acetonitrile anion	²A^'	C_s
918	CH₃CN⁺	Acetonitrile cation	²E	C_3v
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	C₂H₅N	Aziridine	¹A^'	C₁
935	CH₂CHNH₂	aminoethene	¹A	C₁
936	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
937	CH₃CHNH	ethanimine	¹A^'	CS NH up
938	CH₃CHNH	ethanimine	¹A^'	CS NH down
939	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
940	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
941	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
942	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
943	CH₃CH₂NH₂	Ethylamine
944	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
945	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
946	NH₂CH₂NH₃⁺	diaminoethane, protonated
947	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
948	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
949	Li₂O	dilithium oxide	¹Σ_g	D_∞h
950	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
951	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
952	Li₂S	dilithium sulfide	¹A₁	C_2v
953	Na₂O	disodium monoxide	¹Σ_g	Linear
954	Na₂O	disodium monoxide	¹A₁	C_2v
955	Na₂S	Sodium sulfide
956	Na₂S	Sodium sulfide
957	LiO₂	Lithium dioxide
958	NaO₂	Sodium superoxide
959	CCO	Dicarbon monoxide	³Σ	C_∞v
960	CCO	Dicarbon monoxide	¹Π	C_∞v
961	CNO^-	fulminate	¹Σ	C_∞v
962	NCO	isocyanato radical	²Π	C_∞v
963	NCO^-	cyanate	¹Σ	C_∞v
964	SCN	thiocyanato radical	²Π	C_∞v
965	SCN^-	thiocyanide anion	¹Σ	C_∞v
966	BO₂	Boron dioxide	²A^'	D_∞h
967	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
968	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
969	BO₂⁺	Boron dioxide cation	¹Π_g	D_∞h
970	N₂O	Nitrous oxide	¹Σ	C_∞v
971	N₂O^-	Nitrous oxide anion	²A^'	C_s
972	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
973	NNS	Nitrogen sulfide	¹Σ	C_∞v
974	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
975	CO₂	Carbon dioxide	¹Σ_g	D_∞h
976	CO₂^-	Carbon dioxide anion	²A₁	C_2v
977	CO₂^-	Carbon dioxide anion	²Π_u	D_∞h
978	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
979	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
980	OCS	Carbonyl sulfide	¹Σ	C_∞v
981	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
982	SiO₂	silicon dioxide	¹Σ_g	D_∞h
983	CS₂	Carbon disulfide	¹Σ_g	D_∞h
984	CS₂^-	Carbon disulfide anion	²A₁	C_2v
985	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
986	TiO₂	Titanium dioxide	¹A₁	C_2v
987	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
988	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
989	OCSe	Carbonyl selenide	¹Σ	C_∞v
990	SCSe	Carbon sulfide selenide
991	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
992	CSe₂	Carbon diselenide	¹A₁	D_∞h
993	NO₂	Nitrogen dioxide	²A₁	C_2v
994	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
995	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
996	NSO	sulfinyl amidogen
997	PO₂	Phosphorus dioxide	²A₁	C_2v
998	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
999	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1000	SNO	Nitrogen oxide sulfide
1001	AsO₂	Aresenic dioxide	²A₁	C_2v
1002	O₃	Ozone	¹A₁	C_s
1003	O₃^-	Ozone anion	²B₁	C_2v
1004	O₃^-	Ozone anion		C_s
1005	O₃⁺	Ozone cation	²A₁	C_2v
1006	SO₂	Sulfur dioxide	¹A₁	C_2v
1007	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1008	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1009	SSO	Disulfur monoxide	¹A^'	C_s
1010	S₃	Sulfur trimer	¹A₁	C_2v
1011	S₃	Sulfur trimer
1012	S₃^-	Sulfur trimer anion	²B₁	C_2v
1013	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1014	SeO₂	Selenium dioxide	¹A₁	C_2v
1015	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1016	HCCO	ketenyl radical	²Π	C_∞v
1017	HCCO	ketenyl radical	²A^"	C_s
1018	HCNO	fulminic acid	¹Σ	C_∞v
1019	HCNO	fulminic acid	¹A^'	C_s
1020	HNCO	Isocyanic acid	¹A^'	C_s
1021	HOCN	cyanic acid	¹A^'	C_s
1022	HNCS	Isothiocyanic acid
1023	HNCS	Isothiocyanic acid
1024	HSCN	thiocyanic acid	¹A^'	C_s
1025	HCO₂^-	formate anion	¹A₁	C_2v
1026	HNNO	nitrosoazane
1027	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1028	HNNO⁺	Nitrous oxide, N-protonated	¹Σ	C_∞v
1029	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1030	HCOO	formate neutral radical	²A^'	C_s
1031	HOCO	Hydrocarboxyl radical	¹A^'	cis
1032	HOCO	Hydrocarboxyl radical	¹A^'	trans
1033	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1034	HNO₂	Nitrous acid	¹A^'	C_s
1035	HNO₂⁺	nitrous acid cation	²A^'	C_s
1036	O₃H⁺	protonated ozone	¹A^'	C_s
1037	O₃H⁺	protonated ozone
1038	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1039	C₂H₂O	Oxirene	¹A₁	C_2v
1040	CH₂CO	Ketene	¹A₁	C_2v
1041	CH₂CO⁺	Ketene cation	²B₁	C_2v
1042	HCCOH	ethynol	¹A^'	C_s
1043	CH₂CS	Thioketene
1044	Be(OH)₂	Beryllium hydroxide
1045	Be(OH)₂	Beryllium hydroxide
1046	Be(OH)₂	Beryllium hydroxide
1047	Mg(OH)₂	Magnesium dihydroxide	¹A_g	C_2h
1048	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1049	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1050	NH₂NO	Nitrosamide	¹A	C₁
1051	CH₂O₂	Dioxirane	¹A₁	C_2v
1052	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1053	HCOOH	Formic acid	¹A^'	C_s
1054	HCOOH	Formic acid
1055	H₂O₃	Hydrogen trioxide	¹A	C₂
1056	HSSSH	trisulfane	¹A	C₂
1057	HSSSH	trisulfane	¹A^'	C_s
1058	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1059	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1060	BH₃CO	Borane carbonyl	¹A₁	C_3v
1061	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1062	CH₂CHO	Vinyloxy radical	²A^"	C_s
1063	CH₂COH⁺	ketene, protonated
1064	CH₃CO	Acetyl radical	²A^'	C_s
1065	CH₃CO^-	Acetyl anion	¹A^'	C_s
1066	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1067	CH₂NOH	formaldoxime	¹A^'	C_s
1068	CH₃NO	nitrosomethane	¹A^'	C_s
1069	CHONH₂	formamide	¹A^'	Planar
1070	CNOH₃	1,2-oxaziridine	¹A	C₁
1071	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1072	CHSNH₂	thioformamide
1073	NHCHSH	Methanimidothioic acid
1074	CH₂OOH	CH2OOH radical	²A	C₁
1075	CH₃OO	methylperoxy radical	²A^"	C_s
1076	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1077	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1078	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1079	C₂H₄O⁺	ethylene oxide cation
1080	CH₂CHOH	ethenol	¹A^'	C_s
1081	CH₃CHO	Acetaldehyde	¹A^'	C_s
1082	CH₃CHO⁺	acetaldehyde cation
1083	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1084	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1085	C₂H₄S	Thiirane	¹A₁	C_2v
1086	CH₂CHSH	Ethenethiol
1087	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1088	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1089	NH₂CHOH⁺	Formamide, O-protonated
1090	CH₂(OH)₂	methanediol	¹A	C₂
1091	CH₃OOH	Methyl peroxide	¹A	C₁
1092	CH₃SSH	Hydrogen methyl disulfide
1093	HSCH₂SH	Methanedithiol
1094	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1095	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1096	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1097	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1098	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1099	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1100	CH₃OCH₂	methoxymethyl radical	²A	C₁
1101	NH₂CH₂OH	aminomethanol
1102	CH₃CH₂OH	Ethanol	¹A^'	C_s
1103	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1104	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1105	CH₃CH₂SH	ethanethiol	¹A	C₁
1106	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1107	CH₃SCH₃⁺	dimethyl sulfide cation
1108	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1109	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1110	CuF₂	Copper difluoride	²Π_g	D_∞h
1111	CuF₂	Copper difluoride
1112	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1113	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1114	FCN	Cyanogen fluoride	¹Σ	C_∞v
1115	ClCN	chlorocyanogen	¹Σ	C_∞v
1116	BrCN	Cyanogen bromide	¹Σ	C_∞v
1117	FBO	Boron monofluoride monoxide
1118	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1119	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1120	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1121	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1122	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1123	BeBr₂	Beryllium bromide
1124	FCO	Carbonyl fluoride	²A^'	C_s
1125	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1126	ClCO	carbonyl monochloride	²A^'	C_s
1127	ClCO	carbonyl monochloride	²Σ	C_∞v
1128	BF₂	Boron difluoride radical	²A₁	C_2v
1129	FNO	Nitrosyl fluoride	¹A^'	C_s
1130	ClNO	Nitrosyl chloride	¹A^'	C_s
1131	FNS	Thionitrosyl fluoride	¹A^'	C_s
1132	FSN	Thiazyl fluoride	¹A^'	C_s
1133	OPCl	Phosphorus oxychloride
1134	BrNO	Nitrosyl bromide	¹A^'	C_s
1135	CF₂	Difluoromethylene	¹A₁	D_∞h
1136	CF₂	Difluoromethylene	³B₁	C_2v
1137	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1138	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1139	CFCl	chlorofluoromethylene	¹A^'	C_s
1140	SiF₂	Silicon difluoride	¹A₁	C_2v
1141	SiF₂	Silicon difluoride	³B₁	C_2v
1142	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1143	CCl₂	dichloromethylene	¹A₁	C_2v
1144	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1145	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1146	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1147	GeF₂	Germanium difluoride	¹A₁	C_2v
1148	GeCl₂	Germanium dichloride	¹A₁	C_2v
1149	CBr₂	dibromomethylene	¹A₁	C_2v
1150	CBr₂	dibromomethylene	³B₁	C_2v
1151	FOO	Dioxygen monofluoride radical	²A^"	C_s
1152	FOO⁺	Fluorine dioxide cation
1153	ClOO	chloroperoxy radical	²A^"	C_s
1154	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1155	OClO	Chlorine dioxide	²B₁	D_∞h
1156	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1157	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1158	ClSO	Sulfur chloride oxide	²A^"	C_s
1159	ClS₂	Sulfur chloride	²A^"	C_s
1160	BrOO	Bromine dioxide
1161	OBrO	Bromine dioxide radical	²B₁	C_2v
1162	NF₂	Difluoroamino radical	²B₁	C_2v
1163	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1164	PF₂	Phosphorus difluoride
1165	PF₂⁺	Phosphorus difluoride cation
1166	FClO	chlorosyl fluoride	¹A^'	C_s
1167	F₂O	Difluorine monoxide	¹A₁	C_2v
1168	ClOF	Chlorine hypofluorite	¹A^'	C_s
1169	SF₂	sulfur difluoride	¹A₁	C_2v
1170	SF₂^-	sulfur difluoride anion	²A^'	C_s
1171	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1172	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1173	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1174	SCl₂	Sulfur dichloride	¹A₁	C_2v
1175	SeF₂	Selenium difluoride
1176	BrOCl	Bromine hypochlorite	¹A^'	C_s
1177	SeCl₂	Selenium Dichloride
1178	SBr₂	Sulfur dibromide
1179	SeBr₂	Selenium dibromide
1180	BrOBr	Bromine oxide	¹A₁	C_2v
1181	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1182	F₃^-	trifluoride anion	¹Σ	C_∞v
1183	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1184	Br₃^-	tribromide anion
1185	SFCl	Sulfur chloride fluoride
1186	HCCF	Fluoroacetylene	¹Σ	C_∞v
1187	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1188	HCCCl	Chloroacetylene	¹Σ	C_∞v
1189	HCCBr	bromoacetylene	¹Σ	C_∞v
1190	HFCO	formyl fluoride	¹A^'	C_s
1191	HFCO⁺	formyl fluoride cation	²A^'	C_s
1192	COHCl	Formyl chloride	¹A^'	C_s
1193	COHBr	Formyl bromide	¹A^'	C_s
1194	BHF₂	Difluoroborane	¹A₁	C_2v
1195	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1196	CHCl₂	dichloromethyl radical	²B₁	C_2v
1197	CHCl₂	dichloromethyl radical	²A^'	C_s
1198	CHF₂	difluoromethyl radical	²A	C_s
1199	CHF₂⁺	difluoromethyl cation
1200	CHFCl	Chlorofluoromethyl radical
1201	CHFCl⁺	Chlorofluoromethyl cation
1202	CHCl₂⁺	dichloromethyl cation
1203	CHBr₂	dibromomethyl radical
1204	HOClO	Chlorous acid	¹A	C₁
1205	HOClO	Chlorous acid	¹A^'	C_s
1206	NHF₂	difluoramine
1207	NHCl₂	dichloroamine
1208	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1209	CH₂FCl	fluorochloromethane	¹A^'	C_s
1210	SiH₂F₂	difluorosilane
1211	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1212	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1213	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1214	CH₂Br₂	dibromomethane	¹A₁	C_2v
1215	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1216	CH₃MgBr	Methyl Magnesium Bromide
1217	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1218	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1219	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1220	C₂H₃Br	vinyl bromide	¹A^'	C_s
1221	CH₂FOH	fluoromethanol
1222	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1223	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1224	CHClCH₃	1-chloroethyl radical	²A	C₁
1225	C₂H₅F	fluoroethane	¹A^'	C_s
1226	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1227	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1228	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1229	C₄	Carbon tetramer	³Σ_g	D_∞h
1230	C₄	Carbon tetramer
1231	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1232	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1233	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1234	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1235	C₄H₄	cyclobutadiene	¹A_g	D_2h
1236	C₄H₄	cyclobutadiene	¹A_1g	D_4h
1237	C₄H₄	Tetrahedrane
1238	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1239	C₄H₆	1-Methylcyclopropene	¹A	C₁
1240	C₄H₆	Cyclobutene	¹A₁	C_2v
1241	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1242	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1243	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1244	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1245	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1246	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1247	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1248	C₄H₈	methylcyclopropane	¹A^'	C_s
1249	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1250	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1251	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1252	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1253	B(CH₃)₃	trimethylborane
1254	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1255	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1256	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1257	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1258	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1259	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1260	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1261	Li₃N	trilithium nitride	¹A^'	D_3h
1262	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1263	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1264	P₄	Phosphorus tetramer	¹A₁	T_d
1265	As₄	Arsenic tetramer	¹A₁	T_d
1266	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1267	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1268	H₂CNCN	cyanamide, methylene
1269	HNCCNH	Ethenediimine
1270	C₃H₃N	acrylonitrile	¹A^'	C_s
1271	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1272	CH₃N₃	methyl azide	¹A^'	C_s
1273	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1274	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1275	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1276	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1277	CH₅N₃	Guanidine	¹A	C₁
1278	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1279	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1280	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A	C₂
1281	H₂NCHCHNH₂	diaminoethylene
1282	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1283	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1284	CH₇N₃	triaminomethane
1285	C₃H₇N	Azetidine
1286	C₄H₈	cyclobutane	¹A₁	D_2d
1287	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1288	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1289	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1290	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1291	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1292	N(SiH₃)₃	trisilylamine
1293	(CH₃)₃NH⁺	protonated trimethyl amine
1294	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1295	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1296	C₃O	Tricarbon monoxide	³A^'	C_s
1297	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1298	ONNO	NO dimer	¹A_g	trans C2H
1299	ONNO	NO dimer	¹A₁	cis C2V
1300	ONNO	NO dimer	¹A	C₂
1301	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1302	CO₃	Carbon trioxide	¹A₁	C_2v
1303	CO₃^--	carbonate	¹A₁^'	D_3h
1304	CS₃^--	Carbonotrithioate
1305	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1306	NO₃^-	nitrate anion	¹A₁^'	D_3h
1307	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1308	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1309	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1310	SO₃^--	Sulfate dianion
1311	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1312	SeO₃	selenium trioxide	¹A₁^'	D_3h
1313	SeO₃	selenium trioxide	¹A₁	C_2v
1314	S₄	Sulfur tetramer
1315	S₄	Sulfur tetramer
1316	S₄	Sulfur tetramer
1317	HCO₃^-	bicarbonate anion	¹A^'	C_s
1318	HNO₃	Nitric acid	¹A^'	C_s
1319	HSO₃	Hydroxysulfonyl radical	²A	C₁
1320	NH₂NO₂	nitramide	¹A₁	C_2v
1321	NH₂NO₂	nitramide	¹A^'	C_s
1322	C₃H₂O	Propadienal
1323	C₃H₂O	Propadienal
1324	HCCCHO	2-propynal
1325	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1326	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1327	H₂CO₃	Carbonic acid	¹A₁	C_2v
1328	H₂CS₃	thiocarbonic acid
1329	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1330	H₂SO₃	Sulfurous acid	¹A^'	C_s
1331	H₂SO₃	Sulfurous acid	¹A^'	C_s
1332	C₂H₃NO	Nitrosoethylene
1333	CH₃NCO	methylisocyante
1334	HOCH₂CN	cyanomethanol
1335	HOCH₂CN	cyanomethanol
1336	CH₃COO^-	acetate anion	¹A^'	eclipsed
1337	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1338	CH₃NO₂	Methane, nitro-
1339	CH₃ONO	Methyl nitrite	¹A^'	C₁
1340	NH₂COOH	Carbamic acid	¹A^'	C_s
1341	NH₂COOH	Carbamic acid	¹A	C₁
1342	H₃BO₃	Boric acid	¹A^'	C_3h
1343	H₃AlO₃	Aluminum hydroxide
1344	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1345	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1346	C₃H₄O	allenol	¹A^'	C_s
1347	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1348	C₃H₄O	Methylketene	¹A^'	C_s
1349	CH₂CHCHO	Acrolein	¹A^'	C_s
1350	CH₂CHCHO	Acrolein
1351	NH₂CONH₂	Urea	¹A	C₂
1352	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1353	NH₂CSNH₂	Thiourea	¹A	C₂
1354	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1355	CH₃COOH	Acetic acid	¹A^'	C_s
1356	CH₃OCHO	methyl formate	¹A^'	C_s
1357	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1358	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1359	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1360	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1361	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1362	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1363	HOCH₂OOH	hydroxy methyl peroxide	¹A	C₁
1364	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1365	CH₂C(OH)NH₂	1-amino vinyl alchohol
1366	CH₃C(OH)=NH	Ethaninidic acid
1367	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1368	CH₃CONH₂	Acetamide	¹A^'	C₁
1369	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1370	CH₃CSNH₂	Ethanethioamide
1371	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1372	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1373	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1374	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1375	C₃H₅OH	Cyclopropanol	¹A	C₁
1376	C₃H₆O	2-Propen-1-ol	¹A	C₁
1377	C₃H₆O	2-Propen-1-ol	¹A^'	C_s
1378	C₃H₆O	Acetone enol	¹A^'	C_s
1379	C₃H₆O	Oxetane	¹A₁	C_2v
1380	C₃H₆O	Oxetane	¹A^'	C_s
1381	CH₃CH₂CHO	Propanal	¹A^'	C_s
1382	CH₃COCH₃	Acetone	¹A₁	C_2v
1383	CH₃COCH₃	Acetone	¹A	C₂
1384	CH₃COCH₃	Acetone	³A^"	C_s
1385	CH₃COCH₃^-	acetone anion	²A^'	C_s
1386	C₃H₆S	Thietane	¹A^'	C_s
1387	C₃H₆S	Thiirane, methyl-	¹A	C₁
1388	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1389	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1390	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1391	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1392	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1393	CH₃COHCH₃⁺	acetone, protonated
1394	HOCH₂CH₂NH₂	monoethanolamine	¹A^'	C_s
1395	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH out
1396	C₃H₇OH	1-Propanol	¹A^'	C_s
1397	C₃H₇OH	1-Propanol
1398	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1399	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1400	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1401	Li₂F₂	Lithium fluoride dimer
1402	Na₂F₂	Sodium Fluoride Dimer
1403	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1404	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1405	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1406	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1407	FNO₂	Nitryl fluoride	¹A₁	C_2v
1408	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1409	ClNO₂	Nitryl chloride	¹A₁	C_2v
1410	ClONO	chlorine nitrite	¹A^'	CS cis
1411	BrONO	Bromine nitrite	¹A^'	CS trans
1412	BrONO	Bromine nitrite	¹A^'	CS cis
1413	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1414	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1415	CF₂O	Carbonic difluoride	¹A₁	C_2v
1416	CF₂O⁺	Carbonic difluoride cation
1417	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1418	CCl₂O	Phosgene	¹A₁	C_2v
1419	Cl₂CS	Thiophosgene	¹A₁	C_2v
1420	COBr₂	Carbonic dibromide	¹A₁	C_2v
1421	BF₃	Borane, trifluoro-	¹A^'	D_3h
1422	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1423	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1424	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1425	BF₃⁺	boron trifluoride cation
1426	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1427	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1428	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1429	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1430	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1431	BCl₃⁺	Boron Trichloride cation
1432	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1433	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1434	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1435	BBr₃	Boron tribromide	¹A₁^'	D_3h
1436	ClO₃^-	chlorate anion	¹A₁	C_3v
1437	CF₃	Trifluoromethyl radical	²A₁	C_3v
1438	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1439	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1440	CF₂Cl	difluorochloromethyl radical
1441	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1442	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1443	CFCl₂	dichlorofluoromethyl radical
1444	CCl₃	Trichloromethyl radical	²A₁	C₃
1445	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1446	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1447	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1448	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1449	FOOF	Perfluoroperoxide	¹A	C₂
1450	ClO₂F	Chloryl fluoride	¹A^'	C_s
1451	F₂SO	Thionyl Fluoride	¹A^'	C_s
1452	ClOOCl	Dichlorine dioxide	¹A	C₂
1453	FSSF	Difluorodisulfane	¹A	C₂
1454	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1455	SOCl₂	thionyl chloride	¹A^'	C_s
1456	SSCl₂	Thiothionyl chloride
1457	SeOCl₂	selenium oxychloride	¹A^'	C_s
1458	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1459	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1460	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1461	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1462	NCl₃	nitrogen trichloride	¹A₁	C_3v
1463	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1464	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1465	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1466	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1467	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1468	ClSSCl	Disulfur dichloride	¹A	C₂
1469	SF₃	Sulfur trifluoride	²A^'	C_s
1470	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1471	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1472	BrF₃	Bromine trifluoride	¹A₁	C_2v
1473	HClO₃	Chloric Acid	¹A^'	C_s
1474	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1475	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1476	SiHF₃	trifluorosilane
1477	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1478	CDCl₃	trichloromethane-d	¹A₁	C_3v
1479	CHCl₃	Chloroform	¹A₁	C_3v
1480	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1481	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1482	CHFClBr	fluorochlorobromomethane	¹A	C₁
1483	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1484	CHBr₂F	dibromofluoromethane
1485	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1486	CHBr₃	bromoform	¹A₁	C_3v
1487	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1488	AsF₃H⁺	Arsenic trifluoride, protonated
1489	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1490	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1491	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1492	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1493	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1494	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1495	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1496	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1497	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1498	C₂H₂Br₂	1,1-dibromoethene
1499	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1500	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1501	CH₃COF	Acetyl fluoride	¹A^'	NULL
1502	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1503	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1504	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1505	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1506	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1507	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1508	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1509	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1510	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1511	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1512	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1513	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1514	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1515	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1516	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1517	CH₂CHCH₂F	Allyl Fluoride
1518	CH₂CHCH₂F	Allyl Fluoride
1519	CH₃CHCHF	trans-1-Fluoro-1-propene
1520	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1521	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1522	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1523	CH₂FCH₂OH	2-fluoroethanol
1524	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1525	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1526	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1527	CH₂FCH₂CH₃	1-Fluoropropane
1528	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1529	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1530	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1531	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1532	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1533	C₃H₉O⁺	trimethyl oxonium cation
1534	B₅H₉	pentaborane9
1535	C₅H₄	pentatetraene
1536	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1537	C₅H₆	Propellane	¹A₁	D_3h
1538	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1539	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1540	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1541	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1542	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1543	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1544	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1545	C₅H₈	1,4-Pentadiene	¹A	C₂
1546	C₅H₈	2,3-Pentadiene	¹A	C₁
1547	C₅H₈	Bicyclo[1.1.1]pentane
1548	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1549	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1550	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1551	C₅H₁₀	Cyclopentane	¹A	C₁
1552	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1553	C₅H₁₂	Pentane	¹A₁	C_2v
1554	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1555	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1556	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1557	C₃H₂N₂	Malononitrile	¹A₁	C_s
1558	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1559	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1560	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1561	C₄H₄N	pyrrolide radical	²A₂	C_2v
1562	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1563	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1564	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1565	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1566	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1567	C₄H₅N	2H-pyrrole	¹A^'	C_s
1568	C₄H₅N	3H-pyrrole	¹A^'	C_s
1569	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1570	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1571	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1572	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1573	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1574	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1575	C₅H₈	Spiropentane	¹A₁	D_2d
1576	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1577	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1578	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1579	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1580	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1581	B₂O₃	diboron trioxide
1582	B₂O₃	diboron trioxide
1583	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1584	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1585	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1586	PO₄^---	phosphate	¹A₁	T_d
1587	SO₄^--	sulfate	¹A₁	T_d
1588	HOONO₂	peroxy nitric acid	¹A	C₁
1589	HSO₄^-	bisulfate anion	¹A^'	C_s
1590	C₂H₂N₂S	1,3,4-Thiadiazole
1591	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1592	CHOCOOH	oxo acetic acid	¹A^'	C_s
1593	CHOOCHO	diformyl ether
1594	CHOOCHO	diformyl ether
1595	H₂SO₄	Sulfuric acid	¹A	C₁
1596	H₂SeO₄	Selenic acid	¹A	C₂
1597	C₃H₃NO	Isoxazole	¹A^'	C_s
1598	C₃H₃NO	Oxazole	¹A^'	C_s
1599	C₃H₃NS	Thiazole
1600	CH₃C(O)OO	acetyl peroxy radical	¹A^'	C_s
1601	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1602	H₃PO₄	Phosphoric Acid	¹A	C₃
1603	C₄H₄O	Furan	¹A₁	C₂
1604	C₄H₄O⁺	Furan cation	¹A₁	C₂
1605	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1606	C₄H₄S	Thiophene	¹A₁	C_2v
1607	C₄H₄Se	selenophene
1608	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1609	C₃H₄O₂	propanedial	¹A	C₁
1610	C₃H₄O₂	propenalol	¹A^'	C_s
1611	HOCHCCHOH	allenediol	¹A	C₂
1612	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1613	C₂H₄O₃	trioxolane124	¹A	C₂
1614	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1615	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1616	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1617	H₂NCH₂COOH	Glycine	¹A^'	C_s
1618	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1619	C₄H₆O	cis-2-butenal	¹A	C_s
1620	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1621	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1622	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1623	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1624	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1625	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1626	CH₂CHSCHCH₂	Divinyl sulfide
1627	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1628	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1629	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1630	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1631	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1632	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1633	C₃H₇NO	dimethylformamide	¹A^'	C_s
1634	C₃H₇NO	Propanamide	¹A^'	C₁
1635	C₄H₈O	Cyclobutanol	¹A^'	C₁
1636	C₄H₈O	Furan, tetrahydro-	¹A	C₂
1637	C₄H₈O	Furan, tetrahydro-
1638	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1639	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1640	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1641	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1642	C₄H₁₀O	1-Butanol	¹A^'	C_s
1643	C₄H₁₀O	1-Butanol	¹A	C₁
1644	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1645	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1646	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1647	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1648	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1649	C₄H₉SH	1-Butanethiol
1650	FNO₃	Fluorine nitrate	¹A^'	C_s
1651	ClONO₂	Chlorine nitrate	¹A^'	C_s
1652	BrONO₂	Bromine nitrate	¹A^'	C_s
1653	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1654	ClO₄^-	perchlorate anion	¹A₁	T_d
1655	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1656	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1657	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1658	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1659	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1660	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1661	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1662	CF₄	Carbon tetrafluoride	¹A₁	T_d
1663	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1664	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1665	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1666	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1667	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1668	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1669	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1670	CCl₄	Carbon tetrachloride	¹A₁	T_d
1671	CCl₄⁺	Carbon tetrachloride cation	²T₁	T_d
1672	CCl₄⁺	Carbon tetrachloride cation	²B₁	C_2v
1673	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1674	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1675	CBrCl₂F	bromodichlorofluoromethane
1676	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1677	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1678	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1679	CBr₂ClF	dibromochlorofluoromethane
1680	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1681	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1682	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1683	CBr₄	Carbon tetrabromide	¹A₁	T_d
1684	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1685	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1686	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1687	SeF₄	Selenium tetrafluoride
1688	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1689	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1690	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1691	CHBrCF₂	1-Bromo-2,2-difluoroethylene	¹A^'	C_s
1692	HClO₄	perchloric acid	¹A	C_s
1693	HSO₃F	Fluorosulfonic acid	¹A	C₁
1694	CF₃OH	trifluoromethanol	¹A^'	C_s
1695	CH₂ClCCCl	1,3-dichloropropyne
1696	CHClCCHCl	1,3-dichloroallene
1697	CHCl₂CCH	3,3-dichloropropyne
1698	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1699	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1700	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1701	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1702	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1703	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1704	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	¹A^'	C_s
1705	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1706	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1707	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1708	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1709	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1710	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1711	CH₂FCH₂CH₂F	1,3-difluoropropane
1712	CH₂FCH₂CH₂F	1,3-difluoropropane
1713	CH₂FCH₂CH₂F	1,3-difluoropropane
1714	CH₂ClCH₂CH₂Cl	1,3-dichloropropane
1715	CH₂ClCH₂CH₂Cl	1,3-dichloropropane
1716	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1717	SiCl₂(CH₃)₂	dichlorodimethylsilane	¹A₁	C_2v
1718	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1719	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1720	C₄H₉F	1-fluorobutane
1721	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1722	C₂H₂N₂O	Furazan
1723	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1724	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1725	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1726	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1727	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1728	C₆H₄	Benzyne	¹A₁	C_2v
1729	C₆H₅	phenyl	²A₁	C_2v
1730	C₆H₅^-	phenyl anion	¹A₁	C_2v
1731	C₆H₆	Prismane
1732	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1733	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1734	C₆H₆	Benzene	¹A_1g	D_6h
1735	C₆H₆	Benzvalene	¹A₁	C_2v
1736	C₆H₆	Dewar Benzene
1737	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1738	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1739	C₆H₆⁺	Benzene cation	²B_1g	D_2h
1740	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1741	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1742	C₆H₈	1,3-Cyclohexadiene	¹A	C₂
1743	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1744	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1745	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1746	C₆H₁₀	3-Hexyne	¹A	C₂
1747	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1748	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1749	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1750	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1751	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1752	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1753	C₆H₁₂	2,3-dimethyl-but-2-ene	¹A	C₁
1754	C₆H₁₂	3-methylenepentane	¹A	C₁
1755	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1756	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1757	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1758	C₆H₁₂	Cyclohexane	¹A	twist boat
1759	C₆H₁₂	hex-1-ene	¹A^'	C_s
1760	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1761	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1762	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1763	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1764	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1765	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1766	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1767	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1768	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1769	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1770	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1771	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1772	C₅H₅N	E-2,4-pentadienenitrile
1773	C₅H₅N	Pyridine	¹A₁	C_2v
1774	B₃N₃H₆	borazine	¹A₁^'	D_3h
1775	C₆H₆	Fulvene	¹A₁	C_2v
1776	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1777	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1778	Li₂CO₃	Lithium Carbonate	¹A₁	C_2v
1779	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1780	C₂O₄^--	oxalate anion	¹A_g	D_2h
1781	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1782	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1783	C₃H₂O₃	vinylene carbonate
1784	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1785	C₄H₄O₂	2(5H)-Furanone
1786	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1787	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1788	C₂H₄N₂S₂	Ethanedithioamide	¹A	C₂
1789	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1790	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1791	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1792	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1793	C₅H₆O	2H-Pyran
1794	C₅H₆O	3-Methylfuran	¹A^'	C_s
1795	C₅H₆O	Pentadienal
1796	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1797	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1798	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1799	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1800	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1801	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1802	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1803	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1804	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1805	C₃H₇ONO	Propyl nitrite	¹A	C₁
1806	C₅H₈O	Cyclopentanone	¹A	C₂
1807	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1808	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1809	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1810	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1811	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1812	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1813	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1814	C₅H₁₀O	2-Pentanone	¹A^'	C_s
1815	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1816	C₅H₁₂O	3-Pentanol	¹A	C₁
1817	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1818	C₄F₂	difluorobutadiyne
1819	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1820	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1821	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
1822	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1823	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1824	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1825	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
1826	C₂ClF₃	Ethene, chlorotrifluoro-
1827	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1828	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1829	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1830	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1831	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1832	SiF₅^-	silicon pentafluoride anion
1833	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1834	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1835	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1836	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1837	SF₅	Sulfur pentafluoride	²A₁	C_4v
1838	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1839	BrF₅	bromine pentafluoride	¹A₁	C_4v
1840	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1841	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1842	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1843	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1844	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1845	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1846	CHF₂CHF₂	1,1,2,2-tetrafluoroethane
1847	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1848	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1849	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1850	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1851	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1852	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1853	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1854	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	¹A	C₂
1855	C₄H₈O₂	Butanoic acid	¹A	C₁
1856	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1857	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1858	C₇H₈	cycloheptatriene
1859	C₇H₈	Norbornadiene	¹A₁	C_2v
1860	C₇H₈	Quadricyclane
1861	C₇H₁₄	cycloheptane	¹A	C₂
1862	C₇H₁₆	2-methylhexane	¹A	C₁
1863	C₇H₁₆	3-methylhexane	¹A	C₁
1864	C₇H₁₆	heptane	¹A₁	C_2v
1865	CH(CN)₃	tricyanomethane
1866	C₆H₇N	2-Methylpyridine	¹A^'	C_s
1867	C₆H₁₅N	triethylamine	¹A	C₃
1868	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
1869	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1870	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1871	C₅H₄O₂	furfural	¹A^'	OCCO cis
1872	C₅H₄O₂	furfural	¹A^'	OCCO trans
1873	C₆H₅O	phenoxy radical	²B₁	C_2v
1874	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1875	C₆H₅SH	Benzenethiol
1876	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1877	C₅H₈O₂	Acetylacetone	¹A	C₂
1878	C₇H₁₀	Norbornene
1879	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1880	C₆H₁₂O	hexanal	¹A^'	C_s
1881	C₆H₁₂O	Oxepane
1882	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1883	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1884	F₂CCCF₂	tetrafluoroallene
1885	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1886	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1887	CF₃COCl	trifluoroacetyl chloride	¹A^'	C_s
1888	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1889	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1890	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1891	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1892	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1893	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1894	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	¹A	C₁
1895	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	¹A^'	C_s
1896	C₈H₆	Calicene	¹A₁	C_2v
1897	C₈H₈	cubane	¹A_1G	O_h
1898	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1899	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1900	CH₃C₆H₄CH₃	paraxylene	¹A_g	C_2h
1901	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1902	C₈H₁₆	cyclooctane	¹A₁	D_4d
1903	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1904	C₈H₁₈	Octane	¹A_G	C_2h
1905	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1906	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1907	C₄O₄^--	squarate dianion
1908	S₄N₄	Tetrasulfur tetranitride
1909	S₈	Octasulfur	¹A₁	D_4d
1910	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1911	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1912	C₅H₉NO₂	Proline	¹A	C₁
1913	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1914	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1915	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1916	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1917	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1918	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	¹A^'	C_s
1919	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1920	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane
1921	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1922	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1923	C₆H₄F₂	metadifluorobenzene	¹A₁	C_2v
1924	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1925	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1926	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1927	C₆H₄Cl₂	1,4-dichlorobenzene
1928	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1929	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1930	C₉H₂₀	Nonane	¹A₁	C_2v
1931	C(CN)₄	tetracyanomethane	¹A₁	T_d
1932	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1933	CH₃COC₆H₅	acetophenone	¹A	C₁
1934	CH₃COC₆H₅	acetophenone	¹A^'	C_s
1935	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1936	C₃F₆	hexafluoropropene
1937	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1938	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1939	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
1940	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1941	C₄F₆	perfluorobutadiene	¹A	C₂
1942	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1943	C₃F₈	perfluoropropane	¹A₁	C_2v
1944	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1945	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1946	C₁₂H₈	biphenylene	¹A_g	D_2h
1947	C₁₂H₁₀	biphenyl	¹A	D₂
1948	C₁₂H₁₀	Heptalene	¹A	C₂
1949	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1950	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
1951	C₁₃H₁₀	Fluorene
1952	C₁₄H₁₄	Bibenzyl	¹A	C₂
1953	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1954	C₆H₅COC₆H₅	benzophenone	¹A₁	C_2v
1955	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1956	C₁₈H₁₂	Tetracene
1957	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1958	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1959	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	He^-	Helium atom anion	he-
6	Li	Lithium atom	li
7	Li⁺	Lithium atom cation	li+
8	Na	Sodium atom	na
9	Na^-	Sodium atom anion	na-
10	Na⁺	Sodium atom cation	na+
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	KH	Potassium hydride	kh
18	KH⁺	Potassium hydrogen cation	kh+
19	Be	Beryllium atom	be
20	Be^-	Beryllium atom anion	be-
21	Be⁺	Beryllium atom cation	be+
22	Mg	Magnesium atom	mg
23	Mg^-	Magnesium atom anion	mg-
24	Mg⁺	Magnesium atom cation	mg+
25	Ca	Calcium atom	ca
26	Ca^-	Calcium atom anion	ca-
27	Ca⁺	Calcium atom cation	ca+
28	Zn	Zinc atom	zn
29	Zn^-	Zinc atom anion	zn-
30	Zn⁺	Zinc atom cation	zn+
31	CaH	Calcium monohydride	cah
32	CaH⁺	Calcium monohydride cation	cah+
33	CaH₂	Calcium Hydride	cah2
34	B	Boron atom	b
35	B^-	Boron atom anion	b-
36	B⁺	Boron atom cation	b+
37	Al	Aluminum atom	al
38	Sc	Scandium atom	sc
39	Sc⁺	Scandium cation	sc+
40	C^-	Carbon atom anion	c-
41	C⁺	Carbon atom cation	c+
42	Si	Silicon atom	si
43	Si⁺	Silicon atom cation	si+
44	Ti	Titanium atom	ti
45	Ti^-	Titanium atom anion	ti-
46	Ti⁺	Titanium atom cation	ti+
47	Sn	Tin atom	sn
48	Sn⁺	Tin cation	sn+
49	CH₄^-	Methane anion	ch4-
50	SnH₄	Stannane	snh4
51	N^-	Nitrogen atom anion	n-
52	N⁺	Nitrogen atom cation	n+
53	P	Phosphorus atom	p
54	P^-	Phosphorus atom anion	p-
55	P⁺	Phosphorus atom cation	p+
56	V	Vanadium atom	v
57	V⁺	Vanadium atom cation	v+
58	Sb	Antimony atom	sb
59	SbH	Antimony monohydride	sbh
60	SbH₃	Stibine	sbh3
61	O^-	Oxygen atom anion	o-
62	O⁺	Oxygen atom cation	o+
63	S⁺	Sulfur atom cation	s+
64	Cr	Chromium atom	cr
65	Te	Tellurium atom	te
66	Te⁺	Tellurium atom cation	te+
67	TeH	Telluryl radical	teh
68	H₂Te	Hydrogen Telluride	h2te
69	F⁺	Fluorine atom cation	f+
70	Cl⁺	Chlorine atom cation	cl+
71	Mn	Manganese atom	mn
72	I	Iodine atom	iodine
73	I^-	Iodine atom anion	iodine-
74	I⁺	Iodine atom cation	iodine+
75	HI	Hydrogen iodide	hi
76	HI⁺	Hydrogen iodide cation	hi+
77	H₂I⁺	Iodonium	h2i+
78	Ne	Neon atom	ne
79	Ne^-	Neon atom anion	ne-
80	Ne⁺	Neon atom cation	ne+
81	Ar	Argon atom	ar
82	Ar^-	Argon atom anion	ar-
83	Ar⁺	Argon atom cation	ar+
84	Fe	Iron atom	fe
85	Kr	Krypton atom	kr
86	Kr⁺	Krypton cation	kr+
87	Xe	Xenon atom	xe
88	KrH⁺	Protonated Krypton	krh+
89	XeH⁺	Xenon, protonated	xeh+
90	Co	Cobalt atom	cobalt
91	Ni	Nickel atom	ni
92	LiK	Lithium Potassium	lik
93	NaK	Sodium Potassium	nak
94	NaK⁺	Sodium Potassium diatomic cation	nak+
95	K₂	Potassium diatomic	k2
96	Ca₂	Calcium diatomic	ca2
97	CaC	Calcium monocarbide	cac
98	CuCH₃	monomethyl copper	cuch3
99	SbN	Antimony nitride	sbn
100	KO	Potassium monoxide	ko
101	KO⁺	Potassium monoxide cation	ko+
102	CaO	Calcium monoxide	cao
103	CaS	Calcium sulfide	cas
104	TeO	Tellurium monoxide	teo
105	Te₂	Tellurium diatomic	te2
106	KOH	Potassium hydroxide	koh
107	CaOH	Calcium monohydroxide	caoh
108	CH₂OH⁺	hydroxymethyl cation	ch2oh+
109	KF	Potassium Fluoride	kf
110	KCl	Potassium Chloride	kcl
111	KBr	Potassium Bromide	kbr
112	LiI	Lithium Iodide	lii
113	NaI	Sodium Iodide	nai
114	KI	Potassium Iodide	ki
115	CaF	Calcium monofluoride	caf
116	CaCl	calcium monochloride	cacl
117	CaBr	Calcium monobromide	cabr
118	AlI	Aluminum monoiodide	ali
119	SbF	Antimony monofluoride	sbf
120	SbCl	Antimony monochloride	sbcl
121	IO	Iodine monoxide	io
122	IF	Iodine monofluoride	if
123	ICl	Iodine monochloride	icl
124	IBr	Iodine monobromide	ibr
125	I₂	Iodine diatomic	i2
126	I₂⁺	Iodine diatomic cation	i2+
127	HOI	Hypoiodous acid	hoi
128	CH₃I	methyl iodide	ch3i
129	SiH₃I	Silyl Iodide	sih3i
130	Zn(CH₃)₂	dimethyl zinc	dmz
131	KCN	Potassium cyanide	kcn
132	HCNN	diazomethyl radical	hcnn
133	NH₂BHNH₂	diaminoborane	nh2bhnh2
134	SCTe	Carbon sulfide Telluride	scte
135	TeO₂	Tellurium Dioxide	teo2
136	CS₂H⁺	Carbon disulfide, protonated	cs2h+
137	H₂COO	Dioxymethyl radical	h2coo
138	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
139	H₂OCH₃OH	water methanol dimer	h2och3oh
140	ICN	Cyanogen iodide	icn
141	CaCl₂	Calcium Chloride	cacl2
142	CaBr₂	Calcium dibromide	cabr2
143	CaF₂	Calcium difluoride	caf2
144	INO	Nitrosyl iodide	ino
145	I₃^-	triiodide	i3-
146	CH₂FI	fluoroiodomethane	ch2fi
147	CH₂ClI	chloroiodomethane	ch2cli
148	CH₂BrI	bromoiodomethane	ch2bri
149	CH₂I₂	Diiodomethane	ch2i2
150	C₂H₃I	Vinyl iodide	c2h3i
151	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
152	C₂H₅I	Ethyl iodide	c2h5i
153	KrF₂	Krypton difluoride	krf2
154	XeF₂	Xenon difluoride	xef2
155	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
156	P(CH₃)₃	trimethylphosphine	tmp
157	As(CH₃)₃	trimethyl arsine	tmas
158	Li₂O₂	dilithium dioxide	li2o2
159	Na₂O₂	disodium dioxide	na2o2
160	K₂O₂	dipotassium dioxide	k2o2
161	TeO₃	Tellurium trioxide	teo3
162	C₂H₂CO	cyclopropenone	c2h2co
163	C₃H₆O	Propylene oxide	prox
164	C₂H₆O₂	1,2-Ethanediol	ethdiol
165	C₃H₇SH	1-Propanethiol	prsh
166	CH₃CHSHCH₃	2-Propanethiol	isoprsh
167	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
168	BClF₂	Chlorodifluoroborane	bclf2
169	AlBr₃	Aluminum Bromide	albr3
170	ClO₃	Chlorine trioxide	clo3
171	BrO₃^-	Bromate anion	bro3-
172	CBr₃	tribromomethyl radical	cbr3
173	SbF₃	Antimony Trifluoride	sbf3
174	SbCl₃	Antimony Trichloride	sbcl3
175	AsBr₃	Arsenic tribromide	asbr3
176	NI₃	Nitrogen triiodide	ni3
177	PI₃	Phosphorus triiodide	pi3
178	IF₃	iodone trifluoride	if3
179	CHF₂I	difluoroiodomethane	chf2i
180	CHFClI	fluorochloroiodomethane	chfcli
181	CHCl₂I	dichloroiodomethane	chcl2i
182	CHI₃	Iodoform	chi3
183	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
184	CH₂CFCH₃	2-fluoropropene	2fpro
185	C₅H₅	cyclopentadienyl radical	c5h5
186	C₅H₆	1,3-Cyclopentadiene	c542927
187	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
188	C₅H₆	3-Penten-1-yne, (E)-	c2004695
189	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
190	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
191	C₅H₆	Cyclopropylacetylene	c6746947
192	C₅H₈	1-pentyne	a1pentyne
193	C₅H₈	Cyclopentene	c142290
194	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
195	C₅H₁₀	2-Butene, 2-methyl-	c513359
196	C₅H₁₀	2-Pentene, (E)-	c646048
197	C₅H₁₀	2-Pentene, (Z)-	c627203
198	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
199	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
200	C₅H₁₂	Butane, 2-methyl-	buta2
201	C₂H₃N₃	1H-1,2,4-Triazole	c288880
202	C₄H₅N	(E)-2-Butenenitrile	c627269
203	C₄H₅N	(Z)-2-Butenenitrile	c1190767
204	C₄H₅N	Cyclopropanecarbonitrile	c5500210
205	C₄H₅N	Pyrrole	pyrrole
206	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
207	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
208	C₄H₉N	Cyclobutylamine	cbam
209	C₄H₉N	Pyrrolidine	pyrrolidine
210	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
211	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
212	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
213	NH(C₂H₅)₂	diethylamine	dea
214	CaCO₃	Calcium Carbonate	caco3
215	C₃H₄O₂	β–Propiolactone	beta
216	C₃H₄O₂	2-Propenoic acid	propenoic2
217	CH₂CHCONH₂	Acrylamide	c79061
218	CH₅N₃S	Hydrazinecarbothioamide	c79196
219	C₄H₆O	Furan, 2,3-dihydro-	furan23h
220	C₄H₆O	Furan, 2,5-dihydro-	furan25h
221	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
222	C₂H₆N₂O	Urea, methyl-	c598505
223	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
224	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
225	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
226	CHOCH₂CH₂CH₃	Butanal	butanal
227	C₃H₈O₂	1,3-Propanediol	c504632
228	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
229	C₃H₈O₂	Propylene glycol	c57556
230	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
231	C₄H₁₀O	Methyl propyl ether	meopr
232	C₄H₁₀O	Propane, 2-methoxy-	c598538
233	C₄H₁₀O⁺	1-Butanol cation	butanol1+
234	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
235	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
236	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
237	CF₃I	trifluoroiodomethane	cf3i
238	CCl₃I	trichloroiodomethane	ccl3i
239	CFClBrI	fluorochlorobromoiodomethane	cfclbri
240	CF₂I₂	difluorodiiodomethane	cf2i2
241	CCl₂I₂	dichlorodiiodomethane	ccl2i2
242	CBr₃I	tribromoiododmethane	cbr3i
243	GeBr₄	Germanium tetrabromide	gebr4
244	CI₄	tetraiodomethane	ci4
245	SiI₄	silicon tetraiodide	sii4
246	SCl₄	Sulfur tetrachloride	scl4
247	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
248	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
249	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
250	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
251	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
252	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
253	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
254	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
255	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
256	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
257	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
258	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
259	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
260	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
261	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
262	XeF₄	Xenon tetrafluoride	xef4
263	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
264	C₆H₈	(E)-hexa-1,3,5-triene	c821078
265	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
266	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
267	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
268	C₆H₈	3-Methylenecyclopentene	c930267
269	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
270	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
271	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
272	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
273	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
274	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
275	C₆H₁₀	1-Hexyne	hexyne1
276	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
277	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
278	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
279	C₆H₁₀	2-Hexyne	c764352
280	C₆H₁₀	cyclohexene	cyclohexene
281	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
282	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
283	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
284	C₆H₁₂	(E)-2-Hexene	e2hexene
285	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
286	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
287	C₆H₁₂	(Z)-hex-2-ene	z2hexene
288	C₆H₁₂	Cyclopentane, methyl-	c96377
289	C₆H₁₂	Ethylcyclobutane	c4806615
290	C₆H₁₄	Hexane	hexane
291	CH₃N₅	5-Aminotetrazole	c4418615
292	C₄H₄N₂	1,3-Diazine	diazine13
293	C₄H₄N₂	Succinonitrile	c110612
294	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
295	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
296	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
297	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
298	C₅H₇N	(E)-2-Pentenenitrile	c26294984
299	C₅H₇N	(E)-3-Pentenenitrile	c16529661
300	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
301	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
302	C₅H₇N	Cyclobutanecarbonitrile	c4426113
303	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
304	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
305	C₅H₉N	Pentanenitrile	c110598
306	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
307	C₅H₁₁N	Cyclopentanamine	cypentam
308	C₅H₁₁N	Piperidine	piper
309	C₄H₁₂N₂	1,2-Butanediamine	c4426486
310	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
311	C₂H₃NO₃	Oxamic acid	oxamic
312	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
313	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
314	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
315	C₄H₅NO	3-Methylisoxazole	isox3m
316	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
317	C₄H₅NS	4-Methylthiazole	c693958
318	C₅H₆O	2-methylfuran	furan2m
319	C₅H₆S	Thiophene, 2-methyl-	c554143
320	C₅H₆S	Thiophene, 3-methyl-	c616444
321	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
322	C₄H₆O₂	Crotonic Acid	crot
323	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
324	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
325	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
326	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
327	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
328	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
329	C₄H₆OS	Vinyl sulfoxide	c1115157
330	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
331	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
332	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
333	C₄H₇NO	2-Pyrrolidinone	c616455
334	C₄H₇NO	Methacrylamide	c79390
335	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
336	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
337	CH₃CH(NH₂)COOH	Alanine	alanine
338	CH₃NHCH₂COOH	Sarcosine	sarcosine
339	NH₂CH₂CH₂COOH	β–alanine	betaalanine
340	NH₂COOC₂H₅	Urethane	urethane
341	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
342	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
343	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
344	NH₂CONHC₂H₅	Urea, ethyl-	c625525
345	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
346	C₄H₈O₂	1,4-Dioxane	dioxan14
347	C₄H₈OS	s-Ethyl thioacetate	c625605
348	C₃H₈O₃	1,2,3-Propanetriol	glycerin
349	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
350	C₄H₉NO	Butanamide	c541355
351	C₄H₉NO	Propanamide, 2-methyl-	c563837
352	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
353	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
354	C₅H₁₀O	Cyclopentanol	c96413
355	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
356	C₅H₁₀O	Pentanal	pal
357	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
358	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
359	C₅H₁₀S	Cyclopentanethiol	c1679078
360	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
361	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
362	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
363	C₄H₁₀O₂	1,3-Butanediol	budiol13
364	C₄H₁₀O₂	1,4-Butanediol	budiol14
365	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
366	C₄H₁₀OS	Diethyl sulfoxide	c70291
367	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
368	C₄H₁₁NO	Diethylhydroxylamine	c3710847
369	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
370	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
371	C₅H₁₂O	1-Pentanol	pentanol1
372	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
373	C₅H₁₂O	2-Pentanol	peol2
374	C₅H₁₂O	Butane, 1-methoxy-	meobu
375	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
376	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
377	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
378	C₅H₁₂S	1-Pentanethiol	c110667
379	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
380	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
381	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
382	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
383	C₅H₁₂S	Ethyl propyl sulfide	c4110503
384	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
385	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
386	C₂FCl₃	fluorotrichloroethene	c2fcl3
387	C₂Br₄	tetrabromoethene	c2br4
388	SbCl₅	Antimony pentachloride	sbcl5
389	IF₅	pentafluoroiodine	if5
390	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
391	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
392	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
393	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
394	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
395	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
396	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
397	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
398	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
399	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
400	C₆H₅CH₂	benzyl radical	benzyl
401	C₆H₅CH₃	toluene	toluene
402	C₇H₁₂	Norbornane	nor
403	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
404	C₆H₅NH₂	aniline	aniline
405	C₆H₁₃N	2-Methylpiperidine	pip2m
406	C₆H₁₃N	cyclohexanamine	cham
407	C₅H₅NO	2(1H)-Pyridinone	c72762006
408	C₅H₅NO	2(3H)-Pyridinone	c9000048
409	C₅H₅NO	2(5H)-Pyridinone	c9000037
410	C₅H₅NO	2-Pyridinol	c109104
411	C₅H₅NO	3(2H)-Pyridinone	c9000004
412	C₅H₅NO	3(4H)-Pyridinone	c9000026
413	C₅H₅NO	3(6H)-Pyridinone	c9000015
414	C₅H₅NO	3-Pyridinol	c109002
415	C₅H₅NO	4(1H)-Pryidinone	c9000060
416	C₅H₅NO	4(3H)-Pryidinone	c9000059
417	C₅H₅NO	4-Pyridinol	c626642
418	C₆H₅OH	phenol	phenol
419	C₆H₆O	2,4-Cyclohexadienone	c24599573
420	C₄H₈O₂S	Sulfolane	sulfolane
421	CH(C₂H₃)₃	trivinyl methane	tvm
422	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
423	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
424	C₆H₅F	Fluorobenzene	bzf
425	C₆H₅Cl	chlorobenzene	bzcl
426	C₆H₅Br	bromobenzene	bzbr
427	C₆H₅CCH	phenylacetylene	phac
428	C₈H₆	benzocyclobutadiene	bcbd
429	C₈H₆	Pentalene	pentalene
430	C₆H₅CHCH₂	Styrene	styrene
431	CH₃C₆H₄CH₃	meta-xylene	mxylene
432	C₄H₄N₂O₂	Uracil	uracil
433	C₆H₅OCH₃	Anisole	anisole
434	C₆H₁₂O₂	Methyl pivalate	c598981
435	C₆H₁₂O₂	Hexanoic acid	hexa
436	IF₇	Iodine heptafluoride	if7
437	C₆H₄F₂	orthodifluorobenzene	odfb
438	C₉H₈	Indene	indene
439	C₉H₁₂	n-propyl benzene	prbz
440	C₅H₄N₄	purine	purine
441	C₈H₇N	Indole	indole
442	C₆H₅NO₂	Nitrobenzene	c6h5no2
443	C₆H₅COOH	benzoic acid	benzo
444	C₈H₁₈O	1-Octanol	octanol
445	C₁₀H₈	Azulene	azu
446	C₁₀H₈	naphthalene	naph
447	C₁₀H₁₀	bullvalene	bullv
448	C₁₀H₁₆	adamantane	adamantane
449	C₁₀H₂₂	Decane	decane
450	Fe(CO)₅	Iron pentacarbonyl	ipc
451	Fe(C₅H₅)₂	ferrocene	fecp2
452	C₁₂H₈	Acenaphthylene	acenaph
453	S₂F₁₀	disulphur decafluoride	s2f10
454	C₁₄H₁₀	Anthracene	anth
455	C₁₄H₁₀	Phenanthrene	phenanthrene
456	C₁₆H₁₀	Pyrene	pyrene

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