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

List of which calculations are completed at wB97X-D /aug-cc-pVTZ

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	D^-	Deuterium atom anion	²S	K_h
3	D⁺	Deuterium atom cation		K_h
4	H	Hydrogen atom	¹S	K_h
5	H^-	Hydrogen atom anion	²S	K_h
6	H⁺	Hydrogen atom cation		K_h
7	D₂	Deuterium diatomic	¹Σ_g	D_∞h
8	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
9	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
10	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
11	HD	Deuterium hydride	¹Σ_g	D_∞h
12	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
13	He	Helium atom	¹S	K_h
14	He	Helium atom
15	He^-	Helium atom anion	²S	K_h
16	He⁺	Helium atom cation	²S	K_h
17	HeH	Helium hydride	²Σ	C_∞v
18	HeH⁺	Helium hydride cation	¹Σ	C_∞v
19	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
20	Li	Lithium atom	²S	K_h
21	Li^-	Lithium atom anion	¹S	K_h
22	Li⁺	Lithium atom cation	¹S	K_h
23	Na	Sodium atom	²S	K_h
24	Na^-	Sodium atom anion	¹S	K_h
25	Na⁺	Sodium 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	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Zn	Zinc atom	¹S	K_h
43	Zn^-	Zinc atom anion	²P	K_h
44	Zn⁺	Zinc atom cation	²S	K_h
45	BeH	beryllium monohydride	²Σ	C_∞v
46	BeH^-	berylium monohydride anion	¹Σ	C_∞v
47	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
48	MgH	magnesium monohydride	²Σ	C_∞v
49	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
50	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	BeH₂⁺	Beryllium dihydride cation
58	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
59	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
60	ZnH₂	Zinc hydride	¹A₁	C_2v
61	B	Boron atom	²P	K_h
62	B	Boron atom	⁴P	K_h
63	B^-	Boron atom anion	³P	K_h
64	B^-	Boron atom anion	¹D	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al^-	Aluminum atom anion	¹D	K_h
69	Al⁺	Aluminum atom cation	¹S	K_h
70	Sc	Scandium atom	²D	K_h
71	Sc	Scandium atom	⁴F	K_h
72	Sc⁺	Scandium cation	³D	K_h
73	Ga	Gallium atom	²P
74	Ga^-	Gallium atom anion	³P	O_h
75	Ga⁺	Gallium atom cation	¹S
76	BH	Boron monohydride	¹Σ	C_∞v
77	BH	Boron monohydride	³Π	C_∞v
78	BH^-	boron monohydride anion	²Π	C_∞v
79	BH^-	boron monohydride anion	⁴Σ	C_∞v
80	BH⁺	boron monohydride cation	²Σ	C_∞v
81	AlH	aluminum monohydride	¹Σ	C_∞v
82	AlH^-	aluminum monohydride anion	²Π	C_∞v
83	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
84	ScH	Scandium monohydride	¹Σ	C_∞v
85	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
86	GaH	Gallium monohydride	¹Σ	C_∞v
87	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
88	BH₂	boron dihydride	²A₁	C_2v
89	BH₂^-	boron dihydride anion	³B₁	C_2v
90	BH₂^-	boron dihydride anion	¹A₁	C_2v
91	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
92	AlH₂	aluminum dihydride	²A₁	C_2v
93	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
94	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
95	BH₃	boron trihydride	¹A₁^'	D_3h
96	BH₃^-	boron trihydride anion	²A₂^"	D_3h
97	BH₃^-	boron trihydride anion	²A₁	C_3v
98	BH₃⁺	boron trihydride cation	²E^'	D_3h
99	BH₃⁺	boron trihydride cation	²B₂	C_2v
100	BH₃⁺	boron trihydride cation		C_2v
101	AlH₃	aluminum trihydride	¹A₁^'	D_3h
102	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
103	AlH₃^-	aluminum trihydride anion		C_3v
104	AlH₃⁺	aluminum trihydride cation	²E	D_3h
105	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
106	GaH₃	Gallium trihydride	¹A₁^'	D_3h
107	BH₄	borohydride	²B₂	C_2v
108	BH₄^-	borohydride anion	¹A₁	T_d
109	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
110	C	Carbon atom	³P₀	K_h
111	C	Carbon atom	³P₁	K_h
112	C^-	Carbon atom anion	⁴S	K_h
113	C^-	Carbon atom anion	²D	K_h
114	C⁺	Carbon atom cation	²P	K_h
115	Si	Silicon atom	³P	K_h
116	Si	Silicon atom	¹S	K_h
117	Si^-	Silicon atom anion	⁴S	K_h
118	Si⁺	Silicon atom cation	²P	K_h
119	Ti	Titanium atom	³F	K_h
120	Ti^-	Titanium atom anion	⁴F	K_h
121	Ti⁺	Titanium atom cation	²D	K_h
122	Ge	Germanium atom	³P	K_h
123	Ge^-	Germanium anion	⁴S	K_h
124	Ge⁺	Germanium cation	²P	K_h
125	CH	Methylidyne	²Π_1/2	C_∞v
126	CH	Methylidyne	⁴Σ^-	C_∞v
127	CH^-	methylidyne anion	³Σ	C_∞v
128	CH⁺	Methylidyne cation	¹Σ	C_∞v
129	SiH	Silylidyne	²Π	C_∞v
130	SiH^-	silicon monohydride anion	³Σ	C_∞v
131	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
132	GeH	germylidene	²Π	C_∞v
133	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
134	CH₂	Methylene	³B₁	C_2v
135	CH₂	Methylene	³Σ_G	D_∞h
136	CH₂	Methylene	¹A₁	C_2v
137	CH₂^-	methylene anion	²B₁	C_2v
138	CH₂⁺	methylene cation	²A₁	C_2v
139	CH₂⁺	methylene cation	²Π	D_∞h
140	SiH₂	silicon dihydride	¹A₁	C_2v
141	SiH₂	silicon dihydride	³B₁	C_2v
142	SiH₂^-	silicon dihydride anion	²B₁	C_2v
143	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
144	GeH₂	germylene	¹A₁	C_2v
145	GeH₂^-	germylene anion	²B₁	C_2v
146	CH₃	Methyl radical	²A₁	D_3h
147	CH₃^-	methyl anion	¹A₁	C_3v
148	CH₃⁺	methyl cation	¹A₁^'	D_3h
149	SiH₃	Silyl radical	²A₁	C_3v
150	SiH₃^-	Silyl anion	¹A₁	C_3v
151	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
152	GeH₃	Germyl radical	²A₁	C_3v
153	GeH₃⁺	germyl cation	¹A₁^'	D_3h
154	CD₄	methane-d4	¹A₁	T_d
155	CH₂D₂	methane-d2	¹A₁	C_2v
156	CH₃D	methane-d	¹A₁	C_3v
157	CH₄	Methane	¹A₁	T_d
158	CH₄^-	Methane anion	²A₁	T_d
159	CH₄^-	Methane anion	²A₁	C_3v
160	CH₄⁺	Methane cation	²B₁	C_2v
161	CH₄⁺	Methane cation	²T₂	T_d
162	CH₄⁺	Methane cation	²B₂	D_2d
163	CHD₃	methane-d3	¹A₁	C_3v
164	SiH₂D₂	silane-d2
165	SiH₄	Silane	¹A₁	T_d
166	SiH₄⁺	Silane cation	²B₁	C_2v
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N	Nitrogen atom	²D	K_h
171	N^-	Nitrogen atom anion	³S	K_h
172	N⁺	Nitrogen atom cation	³P	K_h
173	P	Phosphorus atom	⁴S	K_h
174	P^-	Phosphorus atom anion	³P	K_h
175	P⁺	Phosphorus atom cation	³P	K_h
176	V	Vanadium atom	⁴F	K_h
177	V⁺	Vanadium atom cation	⁵D	K_h
178	As	Arsenic atomic	⁴S	K_h
179	As^-	Arsenic anion	³P	K_h
180	As⁺	Arsenic cation	³P	K_h
181	NH	Imidogen	³Σ^-	C_∞v
182	NH	Imidogen	¹Σ⁺	C_∞v
183	NH^-	Imidogen anion	²Π	C_∞v
184	NH⁺	imidogen cation	²Π	C_∞v
185	PH	phosphorus monohydride	³Σ^-	C_∞v
186	PH	phosphorus monohydride	¹Δ	C_∞v
187	PH	phosphorus monohydride	¹Σ⁺	C_∞v
188	PH^-	phosphorus monohydride anion	²Π	C_∞v
189	PH⁺	phosphorus monohydride cation	²Π	C_∞v
190	AsH	Arsenic monohydride	³Σ	C_∞v
191	AsH	Arsenic monohydride	¹Σ	C_∞v
192	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
193	ND₂	Amidogen-d2	²B₁	C_2v
194	NH₂	Amino radical	²B₁	C_2v
195	NH₂^-	amino anion	¹A₁	C_2v
196	NH₂⁺	Amino cation	³B₁	C_2v
197	NH₂⁺	Amino cation	¹A₁	C_2v
198	PH₂	Phosphino radical	²B₁	C_2v
199	PH₂^-	Phosphino anion	¹A₁	C_2v
200	PH₂⁺	Phosphino cation	¹A₁	C_2v
201	AsH₂	Arsenic dihydride	²A₁	C_2v
202	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
203	ND₃	Ammonia-d3	¹A₁	C_3v
204	NH₃	Ammonia	¹A₁	C_3v
205	NH₃^-	Ammonia anion	²A₁	C_3v
206	NH₃⁺	ammonia cation	²A₂^"	D_3h
207	PH₃	Phosphine	¹A₁	C_3v
208	PH₃⁺	Phosphine cation	²A₁	C_3v
209	AsH₃	Arsine	¹A₁	C_3v
210	AsH₃⁺	Arsine cation	²A₁	C_3v
211	AsH₄⁺	Arsonium
212	NH₄	Ammonium radical
213	NH₄⁺	ammonium cation	¹A₁	T_d
214	PH₄	Phosphoranyl radical
215	PH₄⁺	phosphonium cation
216	O	Oxygen atom	³S	K_h
217	O^-	Oxygen atom anion	²P	K_h
218	O⁺	Oxygen atom cation	⁴S	K_h
219	S	Sulfur atom	³P	K_h
220	S	Sulfur atom
221	S^-	Sulfur atom anion	²P	K_h
222	S⁺	Sulfur atom cation	⁴S	K_h
223	Se	Selenium atom	³P	K_h
224	Se^-	Selenium atom anion	²P	K_h
225	Se⁺	Selenium atom cation	⁴S	K_h
226	DO	Hydroxyl-d	²Π	C_∞v
227	OH	Hydroxyl radical	²Π	C_∞v
228	OH^-	hydroxide anion	¹Σ	C_∞v
229	OH⁺	hydoxyl cation	³Σ	C_∞v
230	OH⁺	hydoxyl cation	³Π	C_∞v
231	OH⁺	hydoxyl cation	¹Σ	C_∞v
232	DS	Mercapto-d	²Π	C_∞v
233	HS	Mercapto radical	²Π	C_∞v
234	HS^-	mercapto anion	¹Σ	C_∞v
235	HS⁺	sulfur monohydride cation	³Σ	C_∞v
236	HS⁺	sulfur monohydride cation	¹Π	C_∞v
237	CrH	Chromium hydride	⁶Σ	C_∞v
238	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
239	HSe	Selenium monohydride	²Π	C_∞v
240	HSe^-	selenium monohydride anion	¹Σ	C_∞v
241	HSe⁺	selenium monohydride cation	³Σ	C_∞v
242	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
243	D₂O	Deuterium oxide	¹A₁	C_2v
244	H₂O	Water	¹A₁	C_2v
245	H₂O^-	water anion	²A₁	C_2v
246	H₂O^-	water anion	²A^'	C_s
247	H₂O⁺	water cation	²B₁	C_2v
248	HDO	Water-d1	¹A₁	C_2v
249	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
250	H₂S	Hydrogen sulfide	¹A₁	C_2v
251	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
252	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
253	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
254	H₂Se	Hydrogen selenide	¹A₁	C_2v
255	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
256	H₃O⁺	hydronium cation	¹A₁	C_3v
257	H₃S⁺	Sulfonium cation	¹A₁	C_3v
258	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
259	F	Fluorine atom	²P	K_h
260	F^-	Fluorine atom anion	¹S	K_h
261	F⁺	Fluorine atom cation	³S	K_h
262	F⁺	Fluorine atom cation	¹D	K_h
263	Cl	Chlorine atom	²P	K_h
264	Cl^-	Chlorine atom anion	¹S	K_h
265	Cl^-	Chlorine atom anion		K_h
266	Cl⁺	Chlorine atom cation	³P	K_h
267	Cl⁺	Chlorine atom cation	¹D	K_h
268	Br	Bromine atom	²P	K_h
269	Br^-	Bromine atom anion	¹S	K_h
270	Br⁺	Bromine atom cation	³P	K_h
271	DF	Hydrofluoric acid-d	¹Σ	C_∞v
272	HF	Hydrogen fluoride	¹Σ	C_∞v
273	HF^-	hydrogen fluoride anion	²Σ	C_∞v
274	HF⁺	hydrogen fluoride cation	²Π	C_∞v
275	DCl	Hydrochloric acid-d	¹Σ	C_∞v
276	HCl	Hydrogen chloride	¹Σ	C_∞v
277	HCl^-	hydrogen chloride anion	²Σ	C_∞v
278	HCl⁺	hydrogen chloride cation	²Π	C_∞v
279	HBr	hydrogen bromide	¹Σ	C_∞v
280	HBr^-	hydrogen bromide anion	²Σ	C_∞v
281	HBr⁺	hydrogen bromide cation	²Π	C_∞v
282	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
283	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
284	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
285	Ne	Neon atom	¹S	K_h
286	Ne	Neon atom
287	Ne^-	Neon atom anion	²S	K_h
288	Ne⁺	Neon atom cation	²P	K_h
289	Ar	Argon atom	¹S	K_h
290	Ar^-	Argon atom anion	²S	K_h
291	Ar⁺	Argon atom cation	²P	K_h
292	Fe	Iron atom	⁵D	K_h
293	Kr	Krypton atom	¹S	K_h
294	Kr⁺	Krypton cation	²P	K_h
295	HeLi⁺	Helium Lithium cation
296	NeH	neon hydrogen	²Σ	C_∞v
297	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
298	ArH⁺	Argon hydride cation	¹Σ	C_∞v
299	KrH⁺	Protonated Krypton	¹Σ	C_∞v
300	Li₂	Lithium diatomic	¹Σ_g	D_∞v
301	Li₂	Lithium diatomic	³Σ_u	D_∞v
302	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
303	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
304	NaLi	lithium sodium	¹Σ	C_∞v
305	NaLi^-	lithium sodium anion	²Σ	C_∞v
306	NaLi⁺	lithium sodium cation	²Σ	C_∞v
307	Na₂	Sodium diatomic	¹Σ_g	D_∞h
308	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
309	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
310	Cu₂	Copper diatomic	¹Σ_g	D_∞h
311	LiBe	Lithium Beryllium	²Σ	C_∞v
312	LiMg	Lithium magnesium	²Σ	C_∞v
313	NaBe	Sodium Beryllium	²Σ	C_∞v
314	NaMg	Sodium Magnesium	²Σ	C_∞v
315	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
316	Be₂	Beryllium diatomic	³Π_g	D_∞h
317	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
318	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
319	BeMg	Beryllium Magnesium	¹Σ	C_∞v
320	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
321	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
322	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
323	LiB	Lithium boride	³Π	C_∞v
324	LiAl	Lithium Aluminum
325	NaAl	Sodium aluminum	¹Σ	C_∞v
326	BeB	Beryllium monoboride	²Π	C_∞v
327	B₂	Boron diatomic	³Σ_g	D_∞h
328	B₂	Boron diatomic	¹Σ_g	D_∞h
329	B₂	Boron diatomic	⁵Σ_u	D_∞h
330	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
331	B₂⁺	Boron diatomic cation	²Π	D_∞h
332	BAl	Boron Aluminum	³Σ	C_∞v
333	Al₂	Aluminum diatomic	³Σ_g	D_∞h
334	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
335	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
336	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
337	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
338	BGa	Boron Gallium	³Σ	C_∞v
339	AlGa	Aluminum Gallium	³Σ	C_∞v
340	AlGa	Aluminum Gallium	¹Σ	C_∞v
341	Ga₂	Gallium diatomic	³P_iu
342	HBBH	Diborane(2)	³Σ_G	D_∞h
343	LiBH₄	Lithium borohydride	¹A₁	C_3v
344	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
345	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
346	B₂H₆	Diborane	¹A_g	D_2h
347	B₂H₆⁺	Diborane cation
348	Al₂H₆	dialane	¹A_G	D_2h
349	Ga₂H₆	digallane	¹A_G	D_2h
350	LiC	Lithium Carbide	⁴Σ	C_∞v
351	BeC	Beryllium Carbide	³Σ^-	C_∞v
352	BC	boron monocarbide	⁴Σ^-	C_∞v
353	BC	boron monocarbide	²Π	C_∞v
354	BC^-	boron monocarbide anion	³Π_u	C_∞v
355	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
356	BC⁺	boron monocarbide cation	³Σ	C_∞v
357	BC⁺	boron monocarbide cation	¹Σ	C_∞v
358	AlC	Aluminum carbide	⁴Σ	C_∞v
359	BSi	Boron silicide	⁴Σ	C_∞v
360	BSi	Boron silicide	²Σ	C_∞v
361	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
362	C₂	Carbon diatomic	³Π_u	D_∞h
363	C₂	Carbon diatomic	¹Π_u
364	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
365	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
366	C₂⁺	carbon diatomic cation	²Π	D_∞h
367	SiC	silicon monocarbide	³Σ	C_∞v
368	SiC	silicon monocarbide	¹Σ	C_∞v
369	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
370	SiC⁺	silicon monocarbide cation	²Π	C_∞v
371	Si₂	Silicon diatomic	³Σ_g	D_∞h
372	Si₂	Silicon diatomic	¹Σ_g	D_∞h
373	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
374	Si₂⁺	silcon diatomic cation	²Π	D_∞h
375	GeC	Germanium monocarbide	¹Σ	C_∞v
376	GeC	Germanium monocarbide
377	SiGe	Silicon Germanium
378	Ge₂	Germanium diatomic	³Σ_g	D_∞h
379	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
380	C₂H	Ethynyl radical	²Σ	C_∞v
381	C₂H^-	Ethynyl anion	¹Σ	C_∞v
382	C₂H⁺	Ethynyl cation	³Π	C_∞v
383	C₂H⁺	Ethynyl cation	¹A^'	C_s
384	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
385	ZnCH₂	Zinc methylene	³B₁	C_2v
386	ZnCH₂	Zinc methylene	¹A₁	C_2v
387	ZnCH₂	Zinc methylene	¹A^'	C_s
388	C₂H₂	Acetylene	¹Σ_g	D_∞h
389	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
390	C₂H₂⁺	acetylene cation
391	CCH₂	vinylidene	¹A₁	C_2v
392	CCH₂	vinylidene	³B₂	C_2v
393	H₂CC^-	vinylidene anion
394	HCCH^-	acetylene anion
395	HCCH^-	acetylene anion
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	Si₂H₂	disilyne
399	Si₂H₂	disilyne
400	CH₃Li	methyl lithium	¹A₁	C_3v
401	CuCH₃	monomethyl copper	¹A₁	C_3v
402	ZnCH₃	Zinc monomethyl	²A₁	C_3v
403	CH₂BH	methyleneborane	¹A₁	C_2v
404	C₂H₃	vinyl	²A^'	C_s
405	C₂H₃^-	vinyl anion	¹A^'	C_s
406	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
407	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
408	C₂H₄	Ethylene	¹A_g	D_2h
409	C₂H₄^-	Ethylene anion	²B_2g	D_2h
410	C₂H₄^-	Ethylene anion	²A_g	C_2h
411	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
412	C₂H₄⁺	Ethylene cation	²B₃	D₂
413	CH₃CH	methylmethylene	³A^"	C_s
414	CH₂SiH₂	silaethylene	¹A₁	C_2v
415	Si₂H₄	Disilene
416	Si₂H₄	Disilene
417	Si₂H₄	Disilene
418	CH₃BH₂	methylborane	¹A^'	C_s
419	C₂H₅	Ethyl radical	²A^'	C_s
420	C₂H₅^-	Ethyl anion	¹A^'	C_s
421	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
422	C₂H₅⁺	Ethyl cation	¹A^'	C_s
423	C₂H₆	Ethane	¹A_1g	D_3d
424	C₂H₆	Ethane	¹A₁^'	D_3h
425	C₂H₆⁺	ethane cation	²B_g	C_2h
426	C₂H₆⁺	ethane cation	²A_g	C_i
427	C₂H₆⁺	ethane cation	²A_1g	D_3d
428	CH₃SiH₃	methyl silane	¹A₁	C₃
429	Si₂H₆	disilane	¹E_u	D_3d
430	GeH₃CH₃	methyl germane	¹A₁	C_3v
431	C₂H₇⁺	Ethane, protonated	¹A	C₂
432	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
433	LiN	Lithium Nitride	³Σ	C_∞v
434	LiN	Lithium Nitride	¹Σ	C_∞v
435	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
436	LiN⁺	Lithium Nitride cation	²Π	C_∞v
437	LiP	Lithium monophosphide
438	LiP	Lithium monophosphide
439	BeN	Beryllium mononitride	⁴Σ	C_∞v
440	BeN	Beryllium mononitride	²Π	C_∞v
441	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
442	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
443	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
444	MgN	Magnesium Nitride
445	MgN	Magnesium Nitride
446	BN^-	boron nitride anion	²Σ	C_∞v
447	AlN^-	aluminum mononitride anion	²Σ	C_∞v
448	AlN⁺	aluminum mononitride cation	²Π	C_∞v
449	BP	Boron monophosphide	³Π	C_∞v
450	BP	Boron monophosphide	¹Σ	C_∞v
451	AlP	Aluminum monophosphide	³Π	C_∞v
452	AlP	Aluminum monophosphide	¹Σ	C_∞v
453	GaN	Gallium mononitride	³Π	C_∞v
454	GaN	Gallium mononitride	¹Σ	C_∞v
455	GaP	Gallium monophosphide	³Σ	C_∞v
456	GaP	Gallium monophosphide	¹Σ	C_∞v
457	GaAs	Gallium arsenide	³Π
458	GaAs	Gallium arsenide	¹Σ
459	BN	boron nitride	³Π	C_∞v
460	BN	boron nitride	¹Σ	C_∞v
461	BN⁺	boron nitride cation	²Π	C_∞v
462	AlN	Aluminum nitride	³Π_i	C_∞v
463	AlN	Aluminum nitride	¹Σ	C_∞v
464	CN	Cyano radical	²Σ	C_∞v
465	CN^-	cyanide anion	¹Σ	C_∞v
466	CN⁺	Cyano cation	¹Σ	C_∞v
467	CP	Carbon monophosphide	²Σ	C_∞v
468	CP^-	carbon monophosphide anion	¹Σ	C_∞v
469	CP⁺	carbon monophosphide cation	³Σ	C_∞v
470	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
471	SiN	Silicon nitride	²Σ	C_∞v
472	SiN^-	silicon mononitride anion	¹Σ	C_∞v
473	SiN⁺	silicon mononitride cation	³Π	C_∞v
474	SiP	Silicon monophosphide	²Π	C_∞v
475	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
476	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
477	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
478	TiN	Titanium mononitride	²Σ	C_∞v
479	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
480	N₂	Nitrogen diatomic
481	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
482	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
483	PN	Phosphorus mononitride	¹Σ	C_∞v
484	PN^-	phosphorus nitride anion	²Π	C_∞v
485	PN⁺	phosphorus nitride cation	²Π	C_∞v
486	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
487	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
488	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
489	AsN	Arsenic mononitride	¹Σ	C_∞v
490	AsP	Arsenic monophosphide	¹Σ	C_∞v
491	As₂	Arsenic diatomic	¹Σ_g	D_∞h
492	HNB	hydrogen nitrogen boron	²Σ	C_∞v
493	HNC	hydrogen isocyanide	¹Σ	C_∞v
494	HCN	Hydrogen cyanide	¹Σ	C_∞v
495	HCN^-	Hydrogen cyanide anion	²A^'	C_s
496	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
497	HNC⁺	hydrogen isocyanide cation
498	HCP	Phosphaethyne	¹Σ	C_∞v
499	HCP⁺	Phosphaethyne cation
500	NNH	Dinitrogen monohydride	²A^'	C_s
501	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
502	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
503	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
504	LiNH₂	lithium amide
505	HBNH	Boranimine	¹Σ	C_∞v
506	CNH₂	Aminomethylidyne radical	²B₂	C_2v
507	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
508	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
509	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
510	HCNH	methyleneazane	²A^'	CS cis
511	HCNH	methyleneazane	²A^'	CS trans
512	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
513	H₂NN	Isodiazene
514	N₂H₂	(E)-diazene	¹A_g	C_2h
515	N₂H₂	(Z)-Diazene	¹A₁	C_2v
516	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
517	CH₂NH	Methanimine	¹A^'	C_s
518	CH₂NH⁺	Methanimine cation
519	CHNH₂	aminomethylene
520	CHNH₂⁺	Aminocarbene cation
521	CH₂PH	Phosphaethene	¹A^'	C_s
522	BH₂NH₂	Boranamine
523	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
524	N₂H₄	Hydrazine	¹A	C₂
525	N₂H₄⁺	hydrazine cation	²A_G	C_2h
526	P₂H₄	Diphosphine	¹A	C₂
527	CH₃NH₂	methyl amine	¹A^'	C_s
528	CH₃PH₂	Methyl phosphine	¹A^'	C_s
529	SiH₃NH₂	Silane, amino
530	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
531	BH₃PH₃	borane phosphine
532	BH₃NH₃	borane ammonia	¹A₁	C_3v
533	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
534	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
535	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
536	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
537	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
538	N₂H₇⁺	ammonia ammonium dimer
539	LiO	lithium oxide	²Σ	C_∞v
540	LiO^-	lithium oxide anion	¹Σ	C_∞v
541	LiO^-	lithium oxide anion	³Σ	C_∞v
542	LiO⁺	lithium oxide cation	³Σ	C_∞v
543	LiO⁺	lithium oxide cation	¹Σ	C_∞v
544	LiS	Lithium monosulfide	²Π	C_∞v
545	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
546	NaO	sodium monoxide	²Σ	C_∞v
547	NaO^-	sodium oxide anion	¹Σ	C_∞v
548	NaO⁺	sodium oxide cation	³Σ	C_∞v
549	NaS	Sodium sulfide	²Π	C_∞v
550	CuO	Copper Monoxide	²Π	C_∞v
551	LiSe	Lithium monoselenide
552	BeO	beryllium oxide	¹Σ	C_∞v
553	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
554	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
555	BeS	beryllium sulfide	¹Σ	C_∞v
556	MgO	magnesium oxide	¹Σ⁺	C_∞v
557	MgO^-	magnesium oxide anion	²Σ	C_∞v
558	MgO⁺	magnesium oxide cation	²Π	C_∞v
559	MgS	magnesium sulfide	¹Σ	C_∞v
560	MgS^-	magnesium sulfide anion	²Σ	C_∞v
561	MgS⁺	magnesium sulfide cation	²Π	C_∞v
562	ZnO	zinc monoxide	¹Σ	C_∞v
563	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
564	ZnS	Zinc sulfide	³Π	C_∞v
565	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
566	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
567	BO	boron monoxide	²Σ	C_∞v
568	BO^-	boron monoxide anion	¹Σ	C_∞v
569	AlO	Aluminum monoxide	²Σ	C_∞v
570	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
571	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
572	BS	boron sulfide	²Σ	C_∞v
573	BS^-	boron monosulfide anion	¹Σ	C_∞v
574	BS⁺	boron monosulfide cation	¹Σ	C_∞v
575	AlS	Aluminum sulfide	²Σ	C_∞v
576	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
577	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
578	ScO	Scandium monoxide	²Σ	C_∞v
579	GaO	Gallium monoxide	²Σ	C_∞v
580	GaS	Gallium monosulfide
581	BO⁺	boron monoxide cation	¹Σ	C_∞v
582	CO	Carbon monoxide	¹Σ	C_∞v
583	CO	Carbon monoxide	³Π	C_∞v
584	CO^-	carbon monoxide anion	²Π	C_∞v
585	CO⁺	carbon monoxide cation	²Σ	C_∞v
586	CS	carbon monosulfide	¹Σ	C_∞v
587	CS^-	carbon monosulfide anion	²Π	C_∞v
588	CS⁺	carbon monosulfide cation	²Σ	C_∞v
589	SiO	Silicon monoxide	¹Σ	C_∞v
590	SiO^-	silicon monoxide anion	²Π	C_∞v
591	SiO⁺	silicon monoxide cation	²Σ	C_∞v
592	SiS	silicon monosulfide	¹Σ	C_∞v
593	SiS^-	silicon monosulfide anion	²Π	C_∞v
594	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
595	TiO	Titanium monoxide	³Δ	C_∞v
596	CSe	Carbon monoselenide	¹Σ	C_∞v
597	CSe^-	Carbon monoselenide anion	²Π	C_∞v
598	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
599	GeO	Germanium monoxide	¹Σ	C_∞v
600	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
601	GeS	Germanium monosulfide	¹Σ	C_∞v
602	SiSe	Silicon Monoselenide
603	SiSe⁺	Silicon Monoselenide cation
604	GeSe	Germanium monoselenide
605	NO	Nitric oxide	²Π	C_∞v
606	NO^-	nitric oxide anion	³Σ	C_∞v
607	NO^-	nitric oxide anion	¹Δ	C_∞v
608	NO⁺	nitric oxide cation	¹Σ	C_∞v
609	NS	Mononitrogen monosulfide	²Π	C_∞v
610	NS^-	nitrogen sulfide anion	³Σ	C_∞v
611	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
612	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
613	PO	Phosphorus monoxide	²Π	C_∞v
614	PO^-	phosphorus monoxide anion	³Σ	C_∞v
615	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
616	PS	phosphorus sulfide	²Σ	C_∞v
617	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
618	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
619	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
620	VO	Vanadium monoxide	⁴Σ^-
621	AsO	Arsenic monoxide	²Π	C_∞v
622	NSe	Nitrogen monoselenide	²Π	C_∞v
623	AsS	Arsenic monosulfide	²Π	C_∞v
624	PSe	Phosphorus monoselenide	²Π	C_∞v
625	AsSe	Arsenic monoselenide	²Π	C_∞v
626	O₂	Oxygen diatomic	³Σ_g	D_∞h
627	O₂	Oxygen diatomic	¹Δ_g	D_∞h
628	O₂	Oxygen diatomic	¹Σ_u^-	D_∞h
629	O₂^-	oxygen diatomic anion	²Π	D_∞h
630	O₂^--	dioxygen dianion
631	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
632	SO	Sulfur monoxide	³Σ	C_∞v
633	SO	Sulfur monoxide	¹Σ	C_∞v
634	SO^-	sulfur monoxide anion	²Π	C_∞v
635	SO⁺	sulfur monoxide cation	²Π	C_∞v
636	S₂	Sulfur diatomic	³Σ_g	D_∞h
637	S₂	Sulfur diatomic	¹Σ	D_∞h
638	S₂^-	sulfur diatomic anion	²Π	D_∞h
639	S₂⁺	sulfur diatomic cation	²Π	D_∞h
640	SeO	Selenium monoxide	³Σ	C_∞v
641	SeO	Selenium monoxide	¹?	C_∞v
642	SeO^-	selenium monoxide anion	²Π	C_∞v
643	SeO⁺	selenium monoxide cation	²Π	C_∞v
644	SeS	Selenium monosulfide	³Σ	C_∞v
645	SeS^-	selenium monosulfide anion	²Π	C_∞v
646	SeS⁺	selenium monosulfide cation	²Π	C_∞v
647	Se₂	Selenium diatomic	³Σ_g	D_∞h
648	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
649	Se₂^-	selenium diatomic anion	²Π	D_∞h
650	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
651	LiOH	lithium hydroxide	¹Σ	C_∞v
652	NaOH	sodium hydroxide	¹Σ	C_∞v
653	BeOH	beryllium monohydroxide	²A^'	C_s
654	BeOH	beryllium monohydroxide	²Σ	C_∞v
655	MgOH	magnesium hydroxide	²A^'	C_s
656	HBO	Boron hydride oxide	¹Σ	C_∞v
657	HBS	hydrogen boron sulfide	¹Σ	C_∞v
658	COH	Hydroxymethylidyne
659	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
660	HCO	Formyl radical	²A^'	C_s
661	HCO^-	formyl anion	¹A^'	C_s
662	HCO⁺	Formyl cation	¹Σ	C_∞v
663	HCS	Thioformyl radical	²A^'	C_s
664	HCS	Thioformyl radical	²Π	C_∞v
665	HCS^-	Thioformyl anion	¹A^'	C_s
666	HCS^-	Thioformyl anion	³A^"	C_s
667	HCS⁺	Thioformyl cation	¹Σ	C_∞v
668	HNO	Nitrosyl hydride	¹A^'	C_s
669	HNO^-	Nitrosyl hydride anion	²A^"	C_s
670	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
671	NOH	Hydroxyimidogen	³A^"	C_s
672	NOH⁺	O-protonated nitric oxide	²A^'	C_s
673	HNS	Sulfur imide	¹A^'	C_s
674	HNS^-	Sulfur imide anion	²A	C_s
675	HO₂	Hydroperoxy radical	²A^"	C_s
676	HO₂	Hydroperoxy radical	²Π	C_∞v
677	HO₂^-	Hydroperoxy anion	¹A^'	C_s
678	HO₂⁺	Hydroperoxy cation	³A^"	C_s
679	HO₂⁺	Hydroperoxy cation	³Σ	C_∞v
680	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
681	HSO⁺	Sulfur Monoxide, S-protonated
682	SOH	Sulfur Hydroxide
683	SOH⁺	Sulfur Monoxide, protonated
684	HS₂	Thiosulfeno radical	²A^"	C_s
685	H₂CO	Formaldehyde	¹A₁	C_2v
686	H₂CO^-	formaldehyde anion	²A^'	C_s
687	H₂CO^-	formaldehyde anion
688	H₂CO⁺	formaldehyde cation	²B₂	C_2v
689	HOCH	hydroxycarbene	¹A^'	CS trans
690	HOCH	hydroxycarbene	¹A^'	CS cis
691	H₂CS	Thioformaldehyde	¹A₁	C_2v
692	H₂CS^-	thioformaldehyde anion
693	H₂CS^-	thioformaldehyde anion
694	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
695	H₂CSe	Selenoformaldehyde
696	H₂NO	nitroxide	²B₁	C_2v
697	H₂NO	nitroxide	²A^'	C_s
698	H₂O₂	Hydrogen peroxide	¹A	C₂
699	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
700	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
701	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
702	H₂OO	water oxide
703	HOSH	hydrogen thioperoxide
704	H₂S₂	Disulfane	¹A	C₂
705	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
706	H₂Se₂	hydrogen diselenide
707	CH₂OH	Hydroxymethyl radical	²A	C₁
708	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
709	CH₃O	Methoxy radical	²A^'	C₁
710	CH₃O^-	methoxy anion	¹A₁	C_3v
711	CH₃O⁺	Methoxy cation	³A₁	C_3v
712	CH₃S	thiomethoxy	²A^'	C_3v
713	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
714	NH₂OH	hydroxylamine	¹A^'	C_s
715	NH₂OH⁺	Hydroxylamine cation
716	NH₃O	Ammonia Oxide	¹A₁	C_3v
717	H₂POH	Phosphinous acid	¹A₁^'	CS trans
718	H₂POH	Phosphinous acid	¹A₁^'	CS cis
719	H₃PO	Phosphine oxide	¹A₁	C_3v
720	NH₂SH	Thiohydroxylamine
721	NH₂SH	Thiohydroxylamine
722	NH₃S	sulfidoazane
723	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
724	CH₃OH	Methyl alcohol	¹A^'	C_s
725	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
726	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
727	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
728	CH₃OH⁺	Methyl alcohol cation	²A	C₁
729	CH₃SH	Methanethiol	¹A^'	C_s
730	CH₃SH⁺	Methanethiol cation	²A^"	C_s
731	SiH₃OH	silanol
732	CH₃SeH	Methane selenol	¹A^'	C_s
733	NH₂OH₂⁺	protonated hydroxylamine
734	NH₃OH⁺	N-protonated hydroxylamine
735	H₂OH₂O	water dimer	¹A^'	C_s
736	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
737	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
738	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
739	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
740	LiF	lithium fluoride	¹Σ	C_∞v
741	LiCl	lithium chloride	¹Σ	C_∞v
742	LiCl^-	lithium chloride anion	²Σ	C_∞v
743	LiCl⁺	lithium chloride cation	²Π	C_∞v
744	NaF	sodium fluoride	¹Σ	C_∞v
745	NaF^-	sodium fluoride anion	²Σ	C_∞v
746	NaF⁺	sodium fluoride cation	²Σ	C_∞v
747	NaCl	Sodium Chloride	¹Σ	C_∞v
748	NaCl^-	sodium chloride anion	²Σ	C_∞v
749	NaCl⁺	sodium chloride cation	²Π	C_∞v
750	CuF	Copper monofluoride	¹Σ	C_∞v
751	LiBr	Lithium Bromide	¹Σ	C_∞v
752	LiBr^-	lithium bromide anion	²Σ	C_∞v
753	LiBr⁺	lithium bromide cation	²Π	C_∞v
754	CuCl	Copper monochloride	¹Σ	C_∞v
755	NaBr	Sodium Bromide	¹Σ	C_∞v
756	NaBr^-	sodium bromide anion	²Σ	C_∞v
757	NaBr⁺	sodium bromide cation	²Π	C_∞v
758	LiF^-	lithium fluoride anion	²Σ	C_∞v
759	LiF⁺	lithium fluoride cation	²Π	C_∞v
760	BeF	Beryllium monofluoride	²Σ	C_∞v
761	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
762	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
763	BeCl	beryllium monochloride	²Σ	C_∞v
764	MgF	Magnesium monofluoride	²Σ	C_∞v
765	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
766	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
767	MgCl	magnesium monochloride	²Σ	C_∞v
768	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
769	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
770	TiCl	Titanium Monochloride	⁴Σ	C_∞v
771	ZnF	Zinc monofluoride	²Σ	C_∞v
772	ZnF^-	Zinc monofluoride anion	¹Σ	C_∞v
773	ZnCl	Zinc monochloride	²Σ	C_∞v
774	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
775	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
776	BF	Boron monofluoride	¹Σ	C_∞v
777	BF^-	Boron monofluoride anion	²Π	C_∞v
778	BF⁺	Boron monofluoride cation	²Σ	C_∞v
779	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
780	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
781	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
782	BCl	boron monochloride	¹Σ	C_∞v
783	BCl^-	boron monochloride anion	²Π	C_∞v
784	BCl⁺	boron monochloride cation	²Σ	C_∞v
785	AlCl	Aluminum monochloride	¹Σ	C_∞v
786	AlCl^-	aluminum monochloride anion	²Π	C_∞v
787	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
788	ScF	Scandium monofluoride	¹Σ	C_∞v
789	ScF	Scandium monofluoride	³Δ	C_∞v
790	BBr	Boron monobromide	¹Σ	C_∞v
791	GaF	Gallium monofluoride	¹Σ	C_∞v
792	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
793	AlBr	Aluminum monobromide
794	GaCl	Gallium monochloride	¹Σ_G	C_∞v
795	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
796	GaBr	Gallium monobromide
797	CF	Fluoromethylidyne	²Π	C_∞v
798	CF^-	carbon monofluoride anion	³Σ	C_∞v
799	CF^-	carbon monofluoride anion	¹Σ	C_∞v
800	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
801	CCl	carbon monochloride	²Π	C_∞v
802	CCl^-	carbon monochloride anion	³Σ	C_∞v
803	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
804	SiF	silicon monofluoride	²Π	C_∞v
805	SiF^-	silicon monofluoride anion	³Σ	C_∞v
806	SiF^-	silicon monofluoride anion	¹Σ	C_∞v
807	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
808	SiCl	Clorosilylidyne	²Π	C_∞v
809	SiCl^-	silicon monochloride anion	³Σ	C_∞v
810	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
811	CBr	Carbon monobromide	²Π	C_∞v
812	GeF	Germanium monofluoride	²Π	C_∞v
813	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
814	GeCl	Germanium monochloride	²Π	C_∞v
815	GeCl⁺	Germanium monochloride cation
816	SiBr	Silicon monobromide	²Π	C_∞v
817	SiBr⁺	Silicon monobromide cation
818	NF	nitrogen fluoride	³Σ	C_∞v
819	NF	nitrogen fluoride	¹Σ	C_∞v
820	NF^-	nitrogen monofluorine anion	²Π	C_∞v
821	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
822	NCl	nitrogen monochloride	³Σ	C_∞v
823	NCl	nitrogen monochloride	¹Σ	C_∞v
824	NCl^-	nitrogen monochloride anion	²Π	C_∞v
825	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
826	PF	phosphorus monofluoride	³Σ	C_∞v
827	PF	phosphorus monofluoride	¹Δ	C_∞v
828	PF	phosphorus monofluoride	¹Σ	C_∞v
829	PF^-	phosphorus monofluoride anion	²Π	C_∞v
830	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
831	PCl	phosphorus chloride	³Σ	C_∞v
832	PCl	phosphorus chloride	¹Σ	C_∞v
833	PCl^-	phosphorus monochloride anion	²Π	C_∞v
834	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
835	AsF	Arsenic monofluoride	³Σ	C_∞v
836	AsF	Arsenic monofluoride	¹Δ	C_∞v
837	AsF	Arsenic monofluoride	¹Σ	C_∞v
838	NBr	nitrogen monobromide	³Σ^-	C_∞v
839	AsCl	Arsenic monochloride	³Σ	C_∞v
840	PBr	Phosphorus monobromide
841	FO	Oxygen monofluoride	²Π	C_∞v
842	FO^-	flourine oxide anion	¹Σ	C_∞v
843	FO⁺	fluorine monoxide cation	³Σ	C_∞v
844	ClO	Monochlorine monoxide	²Π	C_∞v
845	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
846	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
847	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
848	SF	Monosulfur monofluoride	²Π	C_∞v
849	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
850	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
851	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
852	SCl	sulfur monochloride	²Π	C_∞v
853	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
854	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
855	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
856	BrO	Bromine monoxide	²Π	C_∞v
857	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
858	BrO⁺	Bromine monoxide cation
859	SeF	Selenium monofluoride	²Π	C_∞v
860	SBr	Sulfur monobromide radical
861	SBr⁺	Sulfur monobromide cation
862	SeCl	Selenium monochloride	²Π	C_∞v
863	SeBr	Selenium monobromide
864	BrCl	Bromine monochloride	¹Σ	C_∞v
865	F₂	Fluorine diatomic	¹Σ_g	D_∞h
866	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
867	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
868	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
869	ClF^-	clorine monofluoride anion	²Σ	C_∞v
870	ClF⁺	clorine monofluoride cation	²Π	C_∞v
871	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
872	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
873	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
874	BrF	Bromine monofluoride	¹Σ	C_∞v
875	BrF^-	bromine fluoride anion	²Σ	C_∞v
876	BrF⁺	bromine fluoride cation	²Π	C_∞v
877	BrCl^-	bromine chloride anion	²Σ	C_∞v
878	BrCl⁺	bromine chloride cation	²Π	C_∞v
879	Br₂	Bromine diatomic	¹Σ_g	D_∞h
880	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
881	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
882	HCF	Fluoromethylene	¹A^'	C_s
883	HCF	Fluoromethylene	³A^"	C_s
884	HCCl	Chloromethylene	¹A^'	C_s
885	HCCl	Chloromethylene	³A^"	C_s
886	HCCl	Chloromethylene	³Σ	C_∞v
887	HSiF	fluorosilylene
888	HSiCl	Chlorosilylene
889	HSiBr	monobromosilylene
890	CHBr	bromomethylene	¹A^'	C_s
891	CHBr	bromomethylene	³A^"	C_s
892	HOF	Hypofluorous acid	¹A^'	C_s
893	DOCl	Hypochlorous acid-d	¹A^'	C_s
894	HOCl	hypochlorous acid	¹A^'	C_s
895	HOCl⁺	hypochlorous acid cation
896	HOBr	Hypobromous acid	¹A^'	C_s
897	HOBr⁺	Hypobromous acid cation	²A^"	C_s
898	F₂H⁺	Fluorine, protonated	¹A^'	C_s
899	FHF	Hydrogen difluoride	²Π	D_∞h
900	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
901	ClFH⁺	Chlorine fluoride, F-protonated
902	FClH⁺	Chlorine fluoride, Cl-protonated
903	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
904	CH₂Br	bromomethyl radical	²A^'	C_s
905	CH₂Br	bromomethyl radical
906	CH₂F	fluoromethyl radical	²A	C_s
907	CH₂F⁺	fluoromethyl cation
908	CH₂Cl⁺	chloromethyl cation
909	CH₂Cl	chloromethyl radical	²A^'	C_s
910	CH₂Cl	chloromethyl radical	²B₁	C_2v
911	NH₂F	monofluoroamine	¹A^'	C_s
912	NH₂Cl	chloramine	¹A^'	C_s
913	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
914	CH₃F⁺	methyl fluoride cation
915	CD₃F	methylfluoride-d3	¹A₁	C_3v
916	CH₃F	Methyl fluoride	¹A₁	C_3v
917	CD₃Cl	methyl chloride d3	¹A₁	C_3v
918	CH₃Cl	Methyl chloride	¹A₁	C_3v
919	CH₃Cl⁺	Methyl chloride cation
920	SiH₃F	monofluorosilane	¹A₁	C_3v
921	SiH₃Cl	chlorosilane	¹A₁	C₁
922	CH₃Br	methyl bromide	¹A₁	C_3v
923	GeH₃F	monofluorogermane
924	GeH₃Cl	monochlorogermane
925	SiH₃Br	bromosilane	¹A₁	C_3v
926	NH₃Cl⁺	protonated monochloroammonia
927	CH₃ClH⁺	methyl chloride, protonated
928	NH₄Cl	Ammonium chloride
929	LiNe⁺	Lithium Neon cation
930	Ne₂	Neon diatomic	¹Σ_g	D_∞h
931	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
932	Ar₂	Argon diatomic	¹S_g	D_∞h
933	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
934	Li₃	Lithium trimer	²B₂	C_2v
935	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
936	C₃	carbon trimer	¹Σ_g	D_∞h
937	C₃	carbon trimer	¹A₁	C_2v
938	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
939	C₃⁺	carbon trimer cation	²B₂	C_2v
940	SiC₂	Silicon dicarbide
941	C₃H₃	Propargyl radical	²B₁	C_s
942	C₃H₃^-	Propargyl anion	¹A^'	C_s
943	C₃H₃^-	Propargyl anion	¹A₁	C_2v
944	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
945	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
946	C₃H₄	cyclopropene	¹A₁	C_2v
947	CH₂CCH₂	allene	¹A₁	D_2d
948	CH₃CCH	propyne	¹A^'	C_3v
949	C₃H₅	Allyl radical	²A₂	C_2v
950	C₃H₅	Allyl radical	²A^"	C_s
951	C₃H₅⁺	Allyl cation	¹A₁	C_2v
952	CH₃CHCH	1-propenyl radical	²A^'	C_s
953	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
954	Zn(CH₃)₂	dimethyl zinc	¹A_1G	D_3d
955	Zn(CH₃)₂	dimethyl zinc	¹A₁	C_2v
956	C₃H₆	Cyclopropane	¹A₁^'	D_3h
957	CH₂CHCH₃	Propene	¹A^'	C_s
958	C₃H₇	n-Propyl radical	²A^"	C₁
959	C₃H₇⁺	cyclopropane, protonated
960	CH₃CHCH₃	Isopropyl radical	²A	C₂
961	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
962	C₃H₈	Propane	¹A₁	C_2v
963	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
964	Si₃H₈	trisilane
965	LiCN	lithium cyanide	¹Σ	C*V LiCN
966	LiCN	lithium cyanide	¹A^'	C_s
967	LiCN	lithium cyanide	¹Σ	C*V LiNC
968	NaCN	Sodium Cyanide	¹Σ	C_∞v
969	NaCN	Sodium Cyanide	¹A	C_s
970	NaCN	Sodium Cyanide	¹Σ	C_∞v
971	CuCN	Copper cyanide	¹Σ	C_∞v
972	CuCN	Copper cyanide	³Π	C_s
973	ZnCN	Zinc monocyanide	²Σ	C_∞v
974	ZnNC	Zinc isocyanide	²Σ	C_∞v
975	AlCN	Aluminum monocyanide
976	AlNC	Aluminum isocyanide
977	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
978	CNN	Diazocarbene
979	NCN	Cyanoimidogen	³Σ_g	D_∞h
980	NCN	Cyanoimidogen	¹Σ_g	D_∞h
981	N₃	azide radical	²Π_g	D_∞h
982	N₃^-	azide anion	¹Σ_G	D_∞h
983	N₃⁺	azide cation	³Σ_g	D_∞h
984	N₃⁺	azide cation	³Σ	C_∞v
985	HCCN	cyanomethylene	³A^"	C_s
986	HCCN	cyanomethylene	³Σ	C_∞v
987	HN₃	hydrogen azide	¹A^'	C_s
988	HN₃⁺	Hydrazoic acid cation
989	HNCNH	diiminomethane	¹A	C₂
990	CH₂N₂	diazirine	¹A₁	C_2v
991	CH₂NN	diazomethane	¹A₁	C_2v
992	NH₂CN	cyanamide	¹A^'	C_s
993	NH₂CN	cyanamide	¹A₁	C_2v
994	HNNNH⁺	1,2-Triazadienium
995	NH₂NN⁺	hydrazoic acid, protonated
996	CH₃CN	Acetonitrile	¹A₁	C_3v
997	CH₃CN^-	acetonitrile anion	²E	C_3v
998	CH₃CN^-	acetonitrile anion	²A^'	C_s
999	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1000	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1001	CH₃NC	methyl isocyanide	¹A₁	C_3v
1002	CHNCH₂	2H-Azirine
1003	CHNHCH	1H-Azirine
1004	H₂CCNH	Ethenimine
1005	H₂CNCH	methyleneaminomethylene
1006	HCCNH₂	Ethynamine
1007	HCNCH₂⁺	2H-Azirine cation
1008	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1009	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1010	NH₂CNH⁺	cyanamide, cn protonated
1011	NH₃CN⁺	cyanamide, amine protonated
1012	CH₂CHNH	vinylazine	²A^"	CS cis
1013	CH₂CHNH	vinylazine	²A^"	CS trans
1014	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1015	NHCHNH₂	aminomethanimine	¹A	C₁
1016	C₂H₅N	Aziridine	¹A^'	C₁
1017	CH₂CHNH₂	aminoethene	¹A	C₁
1018	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1019	CH₃CHNH	ethanimine	¹A^'	CS NH up
1020	CH₃CHNH	ethanimine	¹A^'	CS NH down
1021	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1022	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1023	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1024	NH₂CH₂NH₂	diaminomethane	¹A	C₂
1025	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1026	CH₃CH₂NH₂	Ethylamine
1027	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1028	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1029	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1030	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1031	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1032	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1033	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1034	Li₂S	dilithium sulfide	¹A₁	C_2v
1035	Na₂O	disodium monoxide	¹Σ_g	Linear
1036	Na₂O	disodium monoxide	¹A₁	C_2v
1037	Na₂S	Sodium sulfide
1038	Na₂S	Sodium sulfide
1039	LiO₂	Lithium dioxide
1040	NaO₂	Sodium superoxide
1041	CCO	Dicarbon monoxide	³Σ	C_∞v
1042	CCO	Dicarbon monoxide	¹Π	C_∞v
1043	CNO^-	fulminate	¹Σ	C_∞v
1044	NCO	isocyanato radical	²Π	C_∞v
1045	NCO^-	cyanate	¹Σ	C_∞v
1046	SCN	thiocyanato radical	²Π	C_∞v
1047	SCN^-	thiocyanide anion	¹Σ	C_∞v
1048	BO₂	Boron dioxide	²A^'	D_∞h
1049	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1050	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1051	BO₂⁺	Boron dioxide cation	¹Π_g	D_∞h
1052	N₂O	Nitrous oxide	¹Σ	C_∞v
1053	N₂O^-	Nitrous oxide anion	²A^'	C_s
1054	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1055	NNS	Nitrogen sulfide	¹Σ	C_∞v
1056	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1057	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1058	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1059	CO₂^-	Carbon dioxide anion	²Π_u	D_∞h
1060	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1061	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1062	OCS	Carbonyl sulfide	¹Σ	C_∞v
1063	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1064	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1065	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1066	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1067	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1068	TiO₂	Titanium dioxide	¹A₁	C_2v
1069	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1070	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1071	OCSe	Carbonyl selenide	¹Σ	C_∞v
1072	SCSe	Carbon sulfide selenide
1073	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1074	CSe₂	Carbon diselenide	¹A₁	D_∞h
1075	NO₂	Nitrogen dioxide	²A₁	C_2v
1076	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1077	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1078	NSO	sulfinyl amidogen
1079	PO₂	Phosphorus dioxide	²A₁	C_2v
1080	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1081	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1082	SNO	Nitrogen oxide sulfide
1083	AsO₂	Aresenic dioxide	²A₁	C_2v
1084	O₃	Ozone	¹A₁	C_s
1085	O₃^-	Ozone anion	²B₁	C_2v
1086	O₃^-	Ozone anion		C_s
1087	O₃⁺	Ozone cation	²A₁	C_2v
1088	SO₂	Sulfur dioxide	¹A₁	C_2v
1089	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1090	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1091	SSO	Disulfur monoxide	¹A^'	C_s
1092	S₃	Sulfur trimer	¹A₁	C_2v
1093	S₃	Sulfur trimer
1094	S₃^-	Sulfur trimer anion	²B₁	C_2v
1095	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1096	SeO₂	Selenium dioxide	¹A₁	C_2v
1097	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1098	HCCO	ketenyl radical	²Π	C_∞v
1099	HCCO	ketenyl radical	²A^"	C_s
1100	HCNO	fulminic acid	¹Σ	C_∞v
1101	HCNO	fulminic acid	¹A^'	C_s
1102	HNCO	Isocyanic acid	¹A^'	C_s
1103	HOCN	cyanic acid	¹A^'	C_s
1104	HNCS	Isothiocyanic acid
1105	HSCN	thiocyanic acid	¹A^'	C_s
1106	HCO₂^-	formate anion	¹A₁	C_2v
1107	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1108	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1109	HCOO	formate neutral radical	²A^'	C_s
1110	HOCO	Hydrocarboxyl radical	¹A^'	cis
1111	HOCO	Hydrocarboxyl radical	¹A^'	trans
1112	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1113	HNO₂	Nitrous acid	¹A^'	C_s
1114	HNO₂⁺	nitrous acid cation	²A^'	C_s
1115	O₃H⁺	protonated ozone	¹A^'	C_s
1116	O₃H⁺	protonated ozone
1117	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1118	C₂H₂O	Oxirene	¹A₁	C_2v
1119	CH₂CO	Ketene	¹A₁	C_2v
1120	CH₂CO⁺	Ketene cation	²B₁	C_2v
1121	HCCOH	ethynol	¹A^'	C_s
1122	CH₂CS	Thioketene
1123	Be(OH)₂	Beryllium hydroxide
1124	Mg(OH)₂	Magnesium dihydroxide	¹A_g	C_2h
1125	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1126	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1127	NH₂NO	Nitrosamide	¹A	C₁
1128	CH₂O₂	Dioxirane	¹A₁	C_2v
1129	H₂COO	Dioxymethyl radical	²A^'	C_s
1130	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1131	HCOOH	Formic acid	¹A^'	C_s
1132	HCOOH	Formic acid
1133	H₂O₃	Hydrogen trioxide	¹A	C₂
1134	HSSSH	trisulfane	¹A	C₂
1135	HSSSH	trisulfane	¹A^'	C_s
1136	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1137	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1138	BH₃CO	Borane carbonyl	¹A₁	C_3v
1139	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1140	CH₂CHO	Vinyloxy radical	²A^"	C_s
1141	CH₂COH⁺	ketene, protonated
1142	CH₃CO	Acetyl radical	²A^'	C_s
1143	CH₃CO^-	Acetyl anion	¹A^'	C_s
1144	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1145	CH₂NOH	formaldoxime	¹A^'	C_s
1146	CH₃NO	nitrosomethane	¹A^'	C_s
1147	CHONH₂	formamide	¹A^'	Planar
1148	CHONH₂	formamide	¹A	Non-Planar
1149	CNOH₃	1,2-oxaziridine	¹A	C₁
1150	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1151	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1152	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1153	CHSNH₂	thioformamide
1154	NHCHSH	Methanimidothioic acid
1155	CH₂OOH	CH2OOH radical	²A	C₁
1156	CH₃OO	methylperoxy radical	²A^"	C_s
1157	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1158	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1159	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1160	CH₃OO⁺	methylperoxy cation	¹A^'	CS eclipsed
1161	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1162	C₂H₄O⁺	ethylene oxide cation
1163	CH₂CHOH	ethenol	¹A^'	C_s
1164	CH₃CHO	Acetaldehyde	¹A^'	C_s
1165	CH₃CHO⁺	acetaldehyde cation
1166	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1167	C₂H₄S	Thiirane	¹A₁	C_2v
1168	CH₂CHSH	Ethenethiol
1169	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1170	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1171	NH₂CHOH⁺	Formamide, O-protonated
1172	CH₂(OH)₂	methanediol	¹A	C₂
1173	CH₃OOH	Methyl peroxide	¹A	C₁
1174	CH₃SSH	Hydrogen methyl disulfide
1175	HSCH₂SH	Methanedithiol
1176	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1177	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1178	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1179	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1180	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1181	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1182	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1183	CH₃OCH₂	methoxymethyl radical	²A	C₁
1184	NH₂CH₂OH	aminomethanol
1185	CH₃CH₂OH	Ethanol	¹A^'	C_s
1186	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1187	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1188	CH₃CH₂SH	ethanethiol	¹A	C₁
1189	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1190	CH₃SCH₃⁺	dimethyl sulfide cation
1191	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1192	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1193	H₂OCH₃OH	water methanol dimer	¹A	C₁
1194	CuF₂	Copper difluoride	²Π_g	D_∞h
1195	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1196	ZnF₂	Zinc difluoride	¹A₁	C_2v
1197	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1198	FCN	Cyanogen fluoride	¹Σ	C_∞v
1199	ClCN	chlorocyanogen	¹Σ	C_∞v
1200	BrCN	Cyanogen bromide	¹Σ	C_∞v
1201	FBO	Boron monofluoride monoxide
1202	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1203	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1204	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1205	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1206	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1207	ZnCl₂	Zinc dichloride	¹A₁	C_2v
1208	BeBr₂	Beryllium bromide
1209	FCO	Carbonyl fluoride	²A^'	C_s
1210	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1211	ClCO	carbonyl monochloride	²A^'	C_s
1212	ClCO	carbonyl monochloride	²Σ	C_∞v
1213	BF₂	Boron difluoride radical	²A₁	C_2v
1214	FNO	Nitrosyl fluoride	¹A^'	C_s
1215	ClNO	Nitrosyl chloride	¹A^'	C_s
1216	FNS	Thionitrosyl fluoride	¹A^'	C_s
1217	FSN	Thiazyl fluoride	¹A^'	C_s
1218	OPCl	Phosphorus oxychloride
1219	BrNO	Nitrosyl bromide	¹A^'	C_s
1220	CF₂	Difluoromethylene	¹A₁	D_∞h
1221	CF₂	Difluoromethylene	³B₁	C_2v
1222	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1223	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1224	CFCl	chlorofluoromethylene	¹A^'	C_s
1225	SiF₂	Silicon difluoride	¹A₁	C_2v
1226	SiF₂	Silicon difluoride	³B₁	C_2v
1227	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1228	CCl₂	dichloromethylene	¹A₁	C_2v
1229	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1230	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1231	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1232	GeF₂	Germanium difluoride	¹A₁	C_2v
1233	GeCl₂	Germanium dichloride	¹A₁	C_2v
1234	CBr₂	dibromomethylene	¹A₁	C_2v
1235	CBr₂	dibromomethylene	³B₁	C_2v
1236	FOO	Dioxygen monofluoride radical	²A^"	C_s
1237	FOO⁺	Fluorine dioxide cation
1238	ClOO	chloroperoxy radical	²A^"	C_s
1239	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1240	OClO	Chlorine dioxide	²B₁	D_∞h
1241	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1242	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1243	ClSO	Sulfur chloride oxide	²A^"	C_s
1244	ClS₂	Sulfur chloride	²A^"	C_s
1245	BrOO	Bromine dioxide
1246	OBrO	Bromine dioxide radical	²B₁	C_2v
1247	NF₂	Difluoroamino radical	²B₁	C_2v
1248	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1249	PF₂	Phosphorus difluoride
1250	PF₂⁺	Phosphorus difluoride cation
1251	FClO	chlorosyl fluoride	¹A^'	C_s
1252	F₂O	Difluorine monoxide	¹A₁	C_2v
1253	ClOF	Chlorine hypofluorite	¹A^'	C_s
1254	SF₂	sulfur difluoride	¹A₁	C_2v
1255	SF₂^-	sulfur difluoride anion	²A^'	C_s
1256	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1257	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1258	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1259	SCl₂	Sulfur dichloride	¹A₁	C_2v
1260	SeF₂	Selenium difluoride
1261	BrOCl	Bromine hypochlorite	¹A^'	C_s
1262	SeCl₂	Selenium Dichloride
1263	SBr₂	Sulfur dibromide
1264	SeBr₂	Selenium dibromide
1265	BrOBr	Bromine oxide	¹A₁	C_2v
1266	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1267	F₃^-	trifluoride anion	¹Σ	C_∞v
1268	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1269	Br₃^-	tribromide anion
1270	SFCl	Sulfur chloride fluoride
1271	HCCF	Fluoroacetylene	¹Σ	C_∞v
1272	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1273	HCCCl	Chloroacetylene	¹Σ	C_∞v
1274	HCCBr	bromoacetylene	¹Σ	C_∞v
1275	HFCO	formyl fluoride	¹A^'	C_s
1276	COHCl	Formyl chloride	¹A^'	C_s
1277	COHBr	Formyl bromide	¹A^'	C_s
1278	BHF₂	Difluoroborane	¹A₁	C_2v
1279	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1280	CHCl₂	dichloromethyl radical	²B₁	C_2v
1281	CHCl₂	dichloromethyl radical	²A^'	C_s
1282	CHF₂	difluoromethyl radical	²A	C_s
1283	CHF₂⁺	difluoromethyl cation
1284	CHFCl	Chlorofluoromethyl radical
1285	CHFCl⁺	Chlorofluoromethyl cation
1286	CHCl₂⁺	dichloromethyl cation
1287	CHBr₂	dibromomethyl radical
1288	HOClO	Chlorous acid	¹A	C₁
1289	HOClO	Chlorous acid	¹A^'	C_s
1290	NHF₂	difluoramine
1291	NHCl₂	dichloroamine
1292	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1293	CH₂FCl	fluorochloromethane	¹A^'	C_s
1294	SiH₂F₂	difluorosilane
1295	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1296	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1297	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1298	CH₂Br₂	dibromomethane	¹A₁	C_2v
1299	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1300	CH₃MgBr	Methyl Magnesium Bromide
1301	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1302	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1303	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1304	C₂H₃Br	vinyl bromide	¹A^'	C_s
1305	CH₂FOH	fluoromethanol
1306	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1307	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1308	CHClCH₃	1-chloroethyl radical	²A	C₁
1309	C₂H₅F	fluoroethane	¹A^'	C_s
1310	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1311	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1312	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1313	C₄	Carbon tetramer	³Σ_g	D_∞h
1314	C₄	Carbon tetramer
1315	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1316	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1317	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1318	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1319	C₄H₄	cyclobutadiene	¹A_g	D_2h
1320	C₄H₄	cyclobutadiene	¹A_1g	D_4h
1321	C₄H₄	Tetrahedrane
1322	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1323	C₄H₆	1-Methylcyclopropene	¹A	C₁
1324	C₄H₆	Cyclobutene	¹A₁	C_2v
1325	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1326	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1327	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1328	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1329	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1330	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1331	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1332	C₄H₈	methylcyclopropane	¹A^'	C_s
1333	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1334	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1335	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1336	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1337	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1338	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1339	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1340	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1341	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1342	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1343	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1344	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1345	Li₃N	trilithium nitride	¹A^'	D_3h
1346	Li₃N	trilithium nitride	¹A₁	C_3v
1347	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1348	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1349	P₄	Phosphorus tetramer	¹A₁	T_d
1350	As₄	Arsenic tetramer	¹A₁	T_d
1351	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1352	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1353	H₂CNCN	cyanamide, methylene
1354	HNCCNH	Ethenediimine
1355	C₃H₃N	acrylonitrile	¹A^'	C_s
1356	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1357	CH₃N₃	methyl azide	¹A^'	C_s
1358	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1359	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1360	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1361	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1362	CH₅N₃	Guanidine	¹A	C₁
1363	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1364	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1365	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A	C₂
1366	H₂NCHCHNH₂	diaminoethylene
1367	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1368	CH₆N₃⁺	guanidinium	¹A₁	D₃
1369	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1370	CH₇N₃	triaminomethane
1371	C₄H₈	cyclobutane	¹A₁	D_2d
1372	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1373	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1374	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1375	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1376	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1377	N(SiH₃)₃	trisilylamine
1378	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1379	(CH₃)₃NH⁺	protonated trimethyl amine
1380	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1381	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1382	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1383	ONNO	NO dimer	¹A_g	trans C2H
1384	ONNO	NO dimer	¹A₁	cis C2V
1385	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1386	CO₃	Carbon trioxide	¹A₁	C_2v
1387	CO₃^--	carbonate	¹A₁^'	D_3h
1388	CS₃^--	Carbonotrithioate
1389	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1390	NO₃	Nitrogen trioxide	²B₂	one short, two long
1391	NO₃	Nitrogen trioxide	²B₂	one long, two short
1392	NO₃^-	nitrate anion	¹A₁^'	D_3h
1393	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1394	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1395	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1396	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1397	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1398	SO₃^--	Sulfate dianion
1399	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1400	SeO₃	selenium trioxide	¹A₁^'	D_3h
1401	SeO₃	selenium trioxide	¹A₁	C_2v
1402	S₄	Sulfur tetramer
1403	S₄	Sulfur tetramer
1404	S₄	Sulfur tetramer
1405	HCO₃^-	bicarbonate anion	¹A^'	C_s
1406	HNO₃	Nitric acid	¹A^'	C_s
1407	HSO₃	Hydroxysulfonyl radical	²A	C₁
1408	NH₂NO₂	nitramide	¹A^'	C_s
1409	C₃H₂O	Propadienal
1410	C₃H₂O	Propadienal
1411	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1412	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1413	H₂CO₃	Carbonic acid	¹A₁	C_2v
1414	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1415	H₂SO₃	Sulfurous acid	¹A^'	C_s
1416	H₂SO₃	Sulfurous acid	¹A^'	C_s
1417	C₂H₃NO	Nitrosoethylene
1418	CH₃NCO	methylisocyante
1419	HOCH₂CN	cyanomethanol
1420	CH₃COO^-	acetate anion	¹A^'	eclipsed
1421	CH₃COO^-	acetate anion		offset. at
1422	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1423	CH₃ONO	Methyl nitrite	¹A^'	C₁
1424	NH₂COOH	Carbamic acid	¹A^'	C_s
1425	NH₂COOH	Carbamic acid	¹A	C₁
1426	H₃BO₃	Boric acid	¹A^'	C_3h
1427	H₃AlO₃	Aluminum hydroxide
1428	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1429	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1430	C₃H₄O	allenol	¹A^'	C_s
1431	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1432	C₃H₄O	Methylketene	¹A^'	C_s
1433	CH₂CHCHO	Acrolein	¹A^'	C_s
1434	CH₂CHCHO	Acrolein
1435	NH₂CONH₂	Urea	¹A	C₂
1436	NH₂CONH₂	Urea	¹A^'	C_s
1437	NH₂CONH₂	Urea	¹A₁	C_2v
1438	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1439	NH₂CSNH₂	Thiourea	¹A	C₂
1440	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1441	C₂H₄O₂	1,3-dioxetane		C_2v
1442	CH₃COOH	Acetic acid	¹A^'	C_s
1443	CH₃OCHO	methyl formate	¹A^'	C_s
1444	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1445	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1446	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1447	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1448	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1449	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1450	HOCH₂OOH	hydroxy methyl peroxide	¹A	C₁
1451	CH₂C(OH)NH₂	1-amino vinyl alchohol
1452	CH₃C(OH)=NH	Ethaninidic acid
1453	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1454	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1455	CH₃CONH₂	Acetamide	¹A^'	C₁
1456	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1457	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1458	CH₃CSNH₂	Ethanethioamide
1459	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1460	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1461	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1462	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1463	C₃H₅OH	Cyclopropanol	¹A	C₁
1464	C₃H₆O	2-Propen-1-ol	¹A	C₁
1465	C₃H₆O	2-Propen-1-ol	¹A^'	C_s
1466	C₃H₆O	Acetone enol	¹A^'	C_s
1467	C₃H₆O	Oxetane	¹A₁	C_2v
1468	C₃H₆O	Propylene oxide	¹A	C₁
1469	CH₃CH₂CHO	Propanal	¹A^'	C_s
1470	CH₃COCH₃	Acetone	¹A₁	C_2v
1471	CH₃COCH₃	Acetone	¹A	C₂
1472	CH₃COCH₃	Acetone	³A^"	C_s
1473	CH₃COCH₃^-	acetone anion	²A^'	C_s
1474	C₃H₆S	Thietane	¹A^'	C_s
1475	C₃H₆S	Thiirane, methyl-	¹A	C₁
1476	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1477	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1478	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1479	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1480	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1481	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1482	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1483	HOCH₂CH₂NH₂	monoethanolamine	¹A^'	C_s
1484	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH out
1485	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1486	C₃H₇OH	1-Propanol	¹A^'	C_s
1487	C₃H₇OH	1-Propanol
1488	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1489	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1490	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1491	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1492	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1493	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1494	Li₂F₂	Lithium fluoride dimer
1495	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1496	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1497	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1498	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1499	FNO₂	Nitryl fluoride	¹A₁	C_2v
1500	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1501	ClNO₂	Nitryl chloride	¹A₁	C_2v
1502	ClONO	chlorine nitrite	¹A^'	CS cis
1503	BrONO	Bromine nitrite	¹A^'	CS trans
1504	BrONO	Bromine nitrite	¹A^'	CS cis
1505	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1506	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1507	CF₂O	Carbonic difluoride	¹A₁	C_2v
1508	CF₂O⁺	Carbonic difluoride cation
1509	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1510	CCl₂O	Phosgene	¹A₁	C_2v
1511	Cl₂CS	Thiophosgene	¹A₁	C_2v
1512	COBr₂	Carbonic dibromide	¹A₁	C_2v
1513	BF₃	Borane, trifluoro-	¹A^'	D_3h
1514	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1515	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1516	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1517	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1518	BF₃⁺	boron trifluoride cation
1519	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1520	BClF₂	Chlorodifluoroborane
1521	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1522	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1523	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1524	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1525	BCl₃⁺	Boron Trichloride cation
1526	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1527	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1528	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1529	BBr₃	Boron tribromide	¹A₁^'	D_3h
1530	ClO₃^-	chlorate anion	¹A₁	C_3v
1531	CF₃	Trifluoromethyl radical	²A₁	C_3v
1532	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1533	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1534	CF₂Cl	difluorochloromethyl radical
1535	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1536	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1537	CFCl₂	dichlorofluoromethyl radical
1538	CCl₃	Trichloromethyl radical	²A₁	C₃
1539	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1540	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1541	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1542	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1543	CBr₃	tribromomethyl radical
1544	FOOF	Perfluoroperoxide	¹A	C₂
1545	ClO₂F	Chloryl fluoride	¹A^'	C_s
1546	F₂SO	Thionyl Fluoride	¹A^'	C_s
1547	ClOOCl	Dichlorine dioxide	¹A	C₂
1548	FSSF	Difluorodisulfane	¹A	C₂
1549	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1550	SOCl₂	thionyl chloride	¹A^'	C_s
1551	SSCl₂	Thiothionyl chloride
1552	SeOCl₂	selenium oxychloride	¹A^'	C_s
1553	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1554	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1555	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1556	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1557	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1558	NCl₃	nitrogen trichloride	¹A₁	C_3v
1559	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1560	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1561	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1562	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1563	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1564	ClSSCl	Disulfur dichloride	¹A	C₂
1565	SF₃	Sulfur trifluoride	²A^'	C_s
1566	SF₃	Sulfur trifluoride	²B₁	C_2v
1567	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1568	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1569	BrF₃	Bromine trifluoride	¹A₁	C_2v
1570	HClO₃	Chloric Acid	¹A^'	C_s
1571	HClO₃	Chloric Acid	¹A	C₁
1572	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1573	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1574	SiHF₃	trifluorosilane
1575	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1576	CDCl₃	trichloromethane-d	¹A₁	C_3v
1577	CHCl₃	Chloroform	¹A₁	C_3v
1578	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1579	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1580	CHFClBr	fluorochlorobromomethane	¹A	C₁
1581	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1582	CHBr₂F	dibromofluoromethane
1583	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1584	CHBr₃	bromoform	¹A₁	C_3v
1585	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1586	AsF₃H⁺	Arsenic trifluoride, protonated
1587	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1588	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1589	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1590	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1591	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1592	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1593	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1594	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1595	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1596	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1597	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1598	CH₃COF	Acetyl fluoride	¹A^'	NULL
1599	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1600	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1601	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1602	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1603	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1604	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1605	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1606	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1607	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1608	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1609	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1610	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1611	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1612	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1613	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1614	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1615	CH₂CHCH₂F	Allyl Fluoride
1616	CH₂CHCH₂F	Allyl Fluoride
1617	CH₃CHCHF	trans-1-Fluoro-1-propene
1618	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1619	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1620	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1621	CH₂FCH₂OH	2-fluoroethanol
1622	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1623	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1624	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1625	CH₂FCH₂CH₃	1-Fluoropropane
1626	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1627	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1628	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1629	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1630	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1631	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1632	B₅H₉	pentaborane9
1633	C₅H₄	pentatetraene
1634	C₅H₅	cyclopentadienyl radical	²E₁^"	D_5h
1635	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1636	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1637	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1638	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1639	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1640	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1641	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1642	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1643	C₅H₆	Propellane	¹A₁	D_3h
1644	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1645	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1646	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1647	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1648	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1649	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1650	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1651	C₅H₈	1,4-Pentadiene	¹A	C₂
1652	C₅H₈	1-pentyne	¹A^'	C_s
1653	C₅H₈	2,3-Pentadiene	¹A	C₁
1654	C₅H₈	Bicyclo[1.1.1]pentane
1655	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1656	C₅H₈	Cyclopentene	¹A^'	C_s
1657	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1658	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1659	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1660	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1661	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1662	C₅H₁₀	Cyclopentane	¹A	C₁
1663	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1664	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1665	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1666	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1667	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1668	C₅H₁₂	Pentane	¹A₁	C_2v
1669	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1670	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1671	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1672	C₃H₂N₂	Malononitrile	¹A₁	C_s
1673	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1674	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1675	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1676	C₄H₄N	pyrrolide radical	²A₂	C_2v
1677	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1678	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1679	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1680	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1681	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1682	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1683	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1684	C₄H₅N	2H-pyrrole	¹A^'	C_s
1685	C₄H₅N	3H-pyrrole	¹A^'	C_s
1686	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1687	C₄H₅N	Pyrrole	¹A₁	C_2v
1688	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1689	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1690	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1691	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1692	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1693	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1694	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1695	C₅H₈	Spiropentane	¹A₁	D_2d
1696	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1697	C₄H₉N	Pyrrolidine	¹A^'	C_s
1698	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1699	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1700	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1701	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1702	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1703	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1704	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1705	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1706	C₃O₂	Carbon suboxide	¹A₁	C_2v
1707	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1708	B₂O₃	diboron trioxide
1709	B₂O₃	diboron trioxide
1710	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1711	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1712	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1713	PO₄^---	phosphate	¹A₁	T_d
1714	SO₄^--	sulfate	¹A₁	T_d
1715	HOONO₂	peroxy nitric acid	¹A	C₁
1716	HSO₄^-	bisulfate anion	¹A^'	C_s
1717	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1718	CHOCOOH	oxo acetic acid	¹A^'	C_s
1719	CHOOCHO	diformyl ether
1720	H₂SO₄	Sulfuric acid	¹A	C₁
1721	H₂SeO₄	Selenic acid	¹A	C₂
1722	C₃H₃NO	Isoxazole	¹A^'	C_s
1723	C₃H₃NO	Oxazole	¹A^'	C_s
1724	C₃H₃NS	Thiazole
1725	CH₃C(O)OO	acetyl peroxy radical	¹A^'	C_s
1726	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1727	H₃PO₄	Phosphoric Acid	¹A	C₃
1728	C₄H₄O	Furan	¹A₁	C₂
1729	C₄H₄O⁺	Furan cation	¹A₁	C₂
1730	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1731	C₄H₄S	Thiophene	¹A₁	C_2v
1732	C₄H₄Se	selenophene
1733	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1734	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1735	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1736	C₃H₄O₂	propanedial	¹A	C₁
1737	C₃H₄O₂	propenalol	¹A^'	C_s
1738	HOCHCCHOH	allenediol	¹A	C₂
1739	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1740	C₂H₄O₃	trioxolane124	¹A	C₂
1741	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1742	HOCH₂COOH	Hydroxyacetic acid	¹A	C₁
1743	CH₂CHCONH₂	Acrylamide	¹A	C_s
1744	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1745	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1746	H₂NCH₂COOH	Glycine	¹A^'	C_s
1747	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1748	C₄H₆O	cis-2-butenal	¹A	C_s
1749	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1750	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1751	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1752	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1753	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1754	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1755	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1756	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1757	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1758	CH₂CHSCHCH₂	Divinyl sulfide
1759	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1760	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1761	C₃H₆O₂	1,3-Dioxolane	¹A^'	C_s
1762	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1763	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1764	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1765	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1766	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1767	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1768	C₃H₇NO	dimethylformamide	¹A^'	C_s
1769	C₃H₇NO	dimethylformamide	¹A	C₁
1770	C₃H₇NO	dimethylformamide	¹A^'	CS methyls geared
1771	C₃H₇NO	Propanamide	¹A^'	C₁
1772	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1773	C₄H₈O	Cyclobutanol	¹A^'	C₁
1774	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1775	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1776	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1777	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1778	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1779	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1780	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1781	C₃H₈O₂	1,3-Propanediol	¹A	C₁
1782	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1783	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1784	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1785	C₃H₈O₂	Propylene glycol	¹A	C₁
1786	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1787	C₄H₁₀O	1-Butanol	¹A^'	C_s
1788	C₄H₁₀O	1-Butanol	¹A	C₁
1789	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1790	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1791	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1792	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1793	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1794	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1795	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1796	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1797	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1798	C₄H₉SH	1-Butanethiol
1799	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1800	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1801	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1802	FNO₃	Fluorine nitrate	¹A^'	C_s
1803	ClONO₂	Chlorine nitrate	¹A^'	C_s
1804	BrONO₂	Bromine nitrate	¹A^'	C_s
1805	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1806	ClO₄^-	perchlorate anion	¹A₁	T_d
1807	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1808	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1809	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1810	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1811	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1812	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1813	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1814	CF₄	Carbon tetrafluoride	¹A₁	T_d
1815	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1816	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1817	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1818	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1819	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1820	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1821	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1822	CCl₄	Carbon tetrachloride	¹A₁	T_d
1823	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1824	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1825	CBrCl₂F	bromodichlorofluoromethane
1826	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1827	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1828	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1829	CBr₂ClF	dibromochlorofluoromethane
1830	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1831	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1832	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1833	CBr₄	Carbon tetrabromide	¹A₁	T_d
1834	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1835	GeBr₄	Germanium tetrabromide
1836	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1837	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1838	SeF₄	Selenium tetrafluoride
1839	SCl₄	Sulfur tetrachloride
1840	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1841	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1842	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1843	CHBrCF₂	1-Bromo-2,2-difluoroethylene	¹A^'	C_s
1844	HClO₄	perchloric acid	¹A	C_s
1845	HSO₃F	Fluorosulfonic acid	¹A	C₁
1846	CF₃OH	trifluoromethanol	¹A^'	C_s
1847	CH₂ClCCCl	1,3-dichloropropyne
1848	CHCl₂CCH	3,3-dichloropropyne
1849	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1850	CHCl₂CHO	dichloroacetaldehyde
1851	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1852	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1853	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1854	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1855	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	¹A^'	C_s
1856	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1857	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1858	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1859	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1860	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1861	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1862	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1863	CH₂FCH₂CH₂F	1,3-difluoropropane
1864	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1865	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1866	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1867	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1868	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1869	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1870	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1871	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1872	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1873	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1874	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1875	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1876	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1877	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1878	C₂H₂N₂O	Furazan
1879	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1880	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1881	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1882	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1883	C₆H₄	Benzyne	¹A₁	C_2v
1884	C₆H₅	phenyl	²A₁	C_2v
1885	C₆H₅^-	phenyl anion	¹A₁	C_2v
1886	C₆H₆	Prismane
1887	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1888	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1889	C₆H₆	2,4-Hexadiyne	¹A_1G	D_3d
1890	C₆H₆	Benzene	¹A_1g	D_6h
1891	C₆H₆	Benzvalene	¹A₁	C_2v
1892	C₆H₆	Dewar Benzene
1893	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1894	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1895	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1896	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1897	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1898	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1899	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1900	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1901	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1902	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1903	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1904	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1905	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1906	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1907	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1908	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1909	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1910	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1911	C₆H₁₀	1-Hexyne	¹A^'	C_s
1912	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1913	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1914	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1915	C₆H₁₀	2-Hexyne	¹A^'	C₁
1916	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1917	C₆H₁₀	cyclohexene	¹A	C₂
1918	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1919	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1920	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1921	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1922	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1923	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1924	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1925	C₆H₁₂	(E)-2-Hexene	¹A^'	C_s
1926	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1927	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1928	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1929	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1930	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1931	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1932	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1933	C₆H₁₂	3-methylenepentane	¹A	C₁
1934	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1935	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A	C₁
1936	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1937	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1938	C₆H₁₂	Cyclohexane	¹A	twist boat
1939	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1940	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1941	C₆H₁₂	hex-1-ene	¹A^'	C_s
1942	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1943	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1944	C₆H₁₄	Hexane	¹A_g	C_2h
1945	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1946	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1947	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1948	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1949	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1950	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1951	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1952	CH₃N₅	5-Aminotetrazole	¹A	C₁
1953	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1954	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1955	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1956	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1957	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1958	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1959	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1960	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1961	C₅H₅N	Pyridine	¹A₁	C_2v
1962	B₃N₃H₆	borazine	¹A₁^'	D_3h
1963	C₆H₆	Fulvene	¹A₁	C_2v
1964	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1965	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1966	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1967	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1968	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1969	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1970	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1971	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1972	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1973	C₅H₉N	Pentanenitrile	¹A^'	C_s
1974	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1975	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1976	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1977	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1978	C₅H₁₁N	Piperidine	¹A^'	NH axial
1979	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1980	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1981	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1982	C₂O₄^--	oxalate anion	¹A_g	D_2h
1983	C₂O₄^--	oxalate anion	¹A₁	D_2d
1984	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1985	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1986	C₃H₂O₃	vinylene carbonate
1987	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1988	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1989	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1990	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1991	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1992	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1993	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1994	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1995	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1996	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1997	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1998	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1999	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
2000	C₄H₅NS	4-Methylthiazole	¹A	C₁
2001	C₅H₆O	2H-Pyran
2002	C₅H₆O	2-methylfuran	¹A	C₁
2003	C₅H₆O	2-methylfuran	¹A^'	C_s
2004	C₅H₆O	3-Methylfuran	¹A^'	C_s
2005	C₅H₆O	Pentadienal
2006	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
2007	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
2008	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
2009	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
2010	C₄H₆O₂	2,3-Butanedione	¹A	C₂
2011	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
2012	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
2013	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
2014	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
2015	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
2016	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
2017	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
2018	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
2019	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
2020	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
2021	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
2022	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
2023	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_G	C_i
2024	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
2025	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
2026	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
2027	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
2028	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
2029	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
2030	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
2031	C₄H₇NO	Methacrylamide	¹A	C₁
2032	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
2033	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
2034	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
2035	C₃H₇ONO	Propyl nitrite	¹A	C₁
2036	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
2037	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
2038	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
2039	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2040	NH₂COOC₂H₅	Urethane	¹A	C₁
2041	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2042	C₅H₈O	Cyclopentanone	¹A	C₂
2043	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2044	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2045	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2046	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2047	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2048	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2049	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2050	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2051	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2052	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2053	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2054	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2055	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2056	C₄H₉NO	Butanamide	¹A	C₁
2057	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2058	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
2059	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2060	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2061	C₅H₁₀O	2-Pentanone	¹A^'	C_s
2062	C₅H₁₀O	2-Pentanone	¹A	C₁
2063	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2064	C₅H₁₀O	Cyclopentanol	¹A	C₁
2065	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2066	C₅H₁₀O	Pentanal	¹A^'	C₁
2067	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2068	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2069	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2070	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2071	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2072	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2073	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2074	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2075	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2076	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2077	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2078	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2079	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2080	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2081	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2082	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2083	C₅H₁₂O	2-Pentanol	¹A	C₁
2084	C₅H₁₂O	3-Pentanol	¹A	C₁
2085	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2086	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2087	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2088	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2089	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2090	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2091	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2092	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2093	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2094	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2095	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2096	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2097	C₄F₂	difluorobutadiyne
2098	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2099	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2100	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
2101	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2102	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
2103	B₂F₄	Diboron tetrafluoride	¹A	D₂
2104	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2105	B₂Cl₄	Diboron tetrachloride	¹A	C₁
2106	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2107	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
2108	C₂ClF₃	Ethene, chlorotrifluoro-
2109	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2110	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2111	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2112	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2113	C₂Br₄	tetrabromoethene
2114	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2115	SiF₅^-	silicon pentafluoride anion
2116	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2117	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2118	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2119	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2120	SF₅	Sulfur pentafluoride	²A₁	C_4v
2121	SF₅	Sulfur pentafluoride	²A^'	C_s
2122	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2123	BrF₅	bromine pentafluoride	¹A₁	C_4v
2124	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2125	ClF₅	chlorinepentafluoride	¹A₁^'	D_3h
2126	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2127	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2128	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2129	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2130	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2131	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2132	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2133	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2134	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2135	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2136	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2137	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2138	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2139	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2140	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2141	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2142	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2143	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2144	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2145	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2146	C₄H₈O₂	Butanoic acid	¹A	C₁
2147	C₆H₅CH₂	benzyl radical	²B₁	C_s
2148	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2149	C₇H₇	cycloheptatrienyl radical	²A^"	C_s
2150	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2151	C₆H₅CH₃	toluene	¹A^'	C_s
2152	C₇H₈	Norbornadiene	¹A₁	C_2v
2153	C₇H₁₂	Norbornane	¹A₁	C_2v
2154	C₇H₁₄	cycloheptane	¹A	C₂
2155	C₇H₁₆	2-methylhexane	¹A	C₁
2156	C₇H₁₆	3-methylhexane	¹A	C₁
2157	C₇H₁₆	heptane	¹A₁	C_2v
2158	CH(CN)₃	tricyanomethane
2159	HN=C=C(CN)₂	Dicyanoketenimine
2160	C₆H₇N	2-Methylpyridine	¹A^'	C_s
2161	C₆H₅NH₂	aniline	¹A^'	C_s
2162	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
2163	C₆H₁₃N	cyclohexanamine	¹A	C₁
2164	C₆H₁₅N	triethylamine	¹A	C₃
2165	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
2166	N₂O₅	Dinitrogen pentoxide		C₂
2167	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2168	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2169	C₅H₄O₂	furfural	¹A^'	OCCO cis
2170	C₅H₄O₂	furfural	¹A^'	OCCO trans
2171	C₆H₅O	phenoxy radical	²B₁	C_2v
2172	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
2173	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
2174	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
2175	C₅H₅NO	2-Pyridinol	¹A^'	C_s
2176	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
2177	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
2178	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
2179	C₅H₅NO	3-Pyridinol	¹A^'	C_s
2180	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
2181	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
2182	C₅H₅NO	4-Pyridinol	¹A^'	C_s
2183	C₆H₅OH	phenol	¹A^'	C_s
2184	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
2185	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2186	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2187	C₇H₁₀	Norbornene
2188	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2189	C₆H₁₂O	Oxepane
2190	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2191	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2192	F₂CCCF₂	tetrafluoroallene
2193	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2194	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2195	CF₃COCl	trifluoroacetyl chloride	¹A^'	C_s
2196	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2197	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2198	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2199	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2200	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2201	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2202	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	¹A	C₁
2203	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	¹A^'	C_s
2204	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2205	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2206	C₆H₅Br	bromobenzene	¹A₁	C_2v
2207	C₈H₆	Calicene	¹A₁	C_2v
2208	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2209	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2210	C₈H₆	Pentalene	¹A_g	C_2h
2211	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2212	C₈H₈	cubane	¹A_1G	O_h
2213	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2214	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2215	CH₃C₆H₄CH₃	meta-xylene	¹A^'	C_s
2216	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2217	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2218	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2219	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D₃
2220	C₈H₁₈	Octane	¹A_G	C_2h
2221	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2222	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2223	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2224	S₄N₄	Tetrasulfur tetranitride
2225	S₈	Octasulfur	¹A₁	D_4d
2226	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2227	C₄H₄N₂O₂	Uracil	¹A^'	C_s
2228	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2229	C₆H₅OCH₃	Anisole	¹A^'	C_s
2230	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2231	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2232	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2233	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2234	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2235	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2236	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2237	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	¹A^'	C_s
2238	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2239	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2240	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2241	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2242	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2243	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2244	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2245	C₆H₄Cl₂	1,4-dichlorobenzene
2246	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2247	C₉H₈	Indene	¹A^'	C_s
2248	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2249	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2250	C(CN)₄	tetracyanomethane	¹A₁	T_d
2251	C₅H₄N₄	purine	¹A	C_s
2252	C₈H₇N	Indole	¹A^'	C_s
2253	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2254	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2255	C₆H₅COOH	benzoic acid	¹A^'	C_s
2256	CH₃COC₆H₅	acetophenone	¹A	C₁
2257	CH₃COC₆H₅	acetophenone	¹A^'	C_s
2258	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2259	C₃F₆	hexafluoropropene
2260	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2261	C₁₀H₈	Azulene	¹A₁	C_2v
2262	C₁₀H₈	Azulene	¹A^'	C_s
2263	C₁₀H₈	naphthalene	¹A_g	D_2h
2264	C₁₀H₁₀	bullvalene
2265	C₁₀H₁₆	adamantane	¹A₁	T_d
2266	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2267	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
2268	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2269	C₄F₆	perfluorobutadiene	¹A	C₂
2270	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2271	C₃F₈	perfluoropropane	¹A₁	C_2v
2272	Fe(C₅H₅)₂	ferrocene	¹A₁^'	D_5h
2273	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2274	C₁₂H₈	Acenaphthylene	¹A₁	C_2v
2275	C₁₂H₈	biphenylene	¹A_g	D_2h
2276	C₁₂H₁₀	biphenyl	¹A	D₂
2277	C₁₂H₁₀	Heptalene	¹A	C₂
2278	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2279	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2280	S₂F₁₀	disulphur decafluoride
2281	C₁₃H₁₀	Fluorene
2282	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2283	C₁₄H₁₀	Phenanthrene	¹A₁	C_2v
2284	C₁₄H₁₄	Bibenzyl	¹A	C₂
2285	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2286	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2287	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2288	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2289	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2290	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	K	Potassium atom	k
2	K^-	Potassium atom anion	k-
3	K⁺	Potassium atom cation	k+
4	KH	Potassium hydride	kh
5	KH⁺	Potassium hydrogen cation	kh+
6	Ca	Calcium atom	ca
7	Ca^-	Calcium atom anion	ca-
8	Ca⁺	Calcium atom cation	ca+
9	CaH	Calcium monohydride	cah
10	CaH⁺	Calcium monohydride cation	cah+
11	CaH₂	Calcium Hydride	cah2
12	ScH₃	Scandium trihydride	sch3
13	Sn	Tin atom	sn
14	Sn⁺	Tin cation	sn+
15	SnH₄	Stannane	snh4
16	Sb	Antimony atom	sb
17	SbH	Antimony monohydride	sbh
18	SbH₃	Stibine	sbh3
19	Cr	Chromium atom	cr
20	Te	Tellurium atom	te
21	Te⁺	Tellurium atom cation	te+
22	TeH	Telluryl radical	teh
23	H₂Te	Hydrogen Telluride	h2te
24	Mn	Manganese atom	mn
25	I	Iodine atom	iodine
26	I^-	Iodine atom anion	iodine-
27	I⁺	Iodine atom cation	iodine+
28	HI	Hydrogen iodide	hi
29	HI⁺	Hydrogen iodide cation	hi+
30	H₂I⁺	Iodonium	h2i+
31	Xe	Xenon atom	xe
32	XeH⁺	Xenon, protonated	xeh+
33	H₂Ar	H2 Ar dimer	h2ar
34	Co	Cobalt atom	cobalt
35	Ni	Nickel atom	ni
36	LiK	Lithium Potassium	lik
37	NaK	Sodium Potassium	nak
38	NaK⁺	Sodium Potassium diatomic cation	nak+
39	K₂	Potassium diatomic	k2
40	Ca₂	Calcium diatomic	ca2
41	CaC	Calcium monocarbide	cac
42	AlP	Aluminum monophosphide	alp
43	SbN	Antimony nitride	sbn
44	CH₃NH₂⁺	methyl amine cation	ch3nh2+
45	KO	Potassium monoxide	ko
46	KO⁺	Potassium monoxide cation	ko+
47	CaO	Calcium monoxide	cao
48	CaS	Calcium sulfide	cas
49	TeO	Tellurium monoxide	teo
50	Te₂	Tellurium diatomic	te2
51	KOH	Potassium hydroxide	koh
52	CaOH	Calcium monohydroxide	caoh
53	KF	Potassium Fluoride	kf
54	KCl	Potassium Chloride	kcl
55	KBr	Potassium Bromide	kbr
56	LiI	Lithium Iodide	lii
57	NaI	Sodium Iodide	nai
58	KI	Potassium Iodide	ki
59	CaF	Calcium monofluoride	caf
60	CaCl	calcium monochloride	cacl
61	ZnF⁺	Zinc monofluoride cation	znf+
62	CaBr	Calcium monobromide	cabr
63	AlI	Aluminum monoiodide	ali
64	SbF	Antimony monofluoride	sbf
65	SbCl	Antimony monochloride	sbcl
66	IO	Iodine monoxide	io
67	IF	Iodine monofluoride	if
68	ICl	Iodine monochloride	icl
69	IBr	Iodine monobromide	ibr
70	I₂	Iodine diatomic	i2
71	I₂⁺	Iodine diatomic cation	i2+
72	HOI	Hypoiodous acid	hoi
73	CH₃I	methyl iodide	ch3i
74	SiH₃I	Silyl Iodide	sih3i
75	C₃H₃	cyclopropenyl radical	cpr
76	KCN	Potassium cyanide	kcn
77	HCNN	diazomethyl radical	hcnn
78	NH₂BHNH₂	diaminoborane	nh2bhnh2
79	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
80	SCTe	Carbon sulfide Telluride	scte
81	TeO₂	Tellurium Dioxide	teo2
82	CS₂H⁺	Carbon disulfide, protonated	cs2h+
83	HNNO	nitrosoazane	hnno
84	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
85	ICN	Cyanogen iodide	icn
86	CaCl₂	Calcium Chloride	cacl2
87	CaBr₂	Calcium dibromide	cabr2
88	CaF₂	Calcium difluoride	caf2
89	INO	Nitrosyl iodide	ino
90	I₃^-	triiodide	i3-
91	HFCO⁺	formyl fluoride cation	hfco+
92	CH₂FI	fluoroiodomethane	ch2fi
93	CH₂ClI	chloroiodomethane	ch2cli
94	CH₂BrI	bromoiodomethane	ch2bri
95	CH₂I₂	Diiodomethane	ch2i2
96	C₂H₃I	Vinyl iodide	c2h3i
97	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
98	C₂H₅I	Ethyl iodide	c2h5i
99	XeF₂	Xenon difluoride	xef2
100	B₄H₁₀	Tetraborane(10)	b4h10
101	B(CH₃)₃	trimethylborane	bme3
102	C₃H₇N	Azetidine	azet
103	P(CH₃)₃	trimethylphosphine	tmp
104	Li₂O₂	dilithium dioxide	li2o2
105	Na₂O₂	disodium dioxide	na2o2
106	K₂O₂	dipotassium dioxide	k2o2
107	TeO₃	Tellurium trioxide	teo3
108	C₂H₂CO	cyclopropenone	c2h2co
109	HCCCHO	2-propynal	hcccho
110	H₂CS₃	thiocarbonic acid	h2cs3
111	CH₃COCH₂	Acetonyl radical	ch3coch2
112	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
113	Na₂F₂	Sodium Fluoride Dimer	na2f2
114	AlBr₃	Aluminum Bromide	albr3
115	ClO₃	Chlorine trioxide	clo3
116	BrO₃^-	Bromate anion	bro3-
117	SbF₃	Antimony Trifluoride	sbf3
118	SbCl₃	Antimony Trichloride	sbcl3
119	AsBr₃	Arsenic tribromide	asbr3
120	NI₃	Nitrogen triiodide	ni3
121	PI₃	Phosphorus triiodide	pi3
122	IF₃	iodone trifluoride	if3
123	CHF₂I	difluoroiodomethane	chf2i
124	CHFClI	fluorochloroiodomethane	chfcli
125	CHCl₂I	dichloroiodomethane	chcl2i
126	CHI₃	Iodoform	chi3
127	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
128	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
129	CH₂CFCH₃	2-fluoropropene	2fpro
130	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
131	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
132	C₂H₃N₃	1H-1,2,4-Triazole	c288880
133	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
134	CaCO₃	Calcium Carbonate	caco3
135	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
136	C₄H₈O	Furan, tetrahydro-	thf
137	C₄H₁₀O⁺	1-Butanol cation	butanol1+
138	CCl₄⁺	Carbon tetrachloride cation	ccl4+
139	CF₃I	trifluoroiodomethane	cf3i
140	CCl₃I	trichloroiodomethane	ccl3i
141	CFClBrI	fluorochlorobromoiodomethane	cfclbri
142	CF₂I₂	difluorodiiodomethane	cf2i2
143	CCl₂I₂	dichlorodiiodomethane	ccl2i2
144	CBr₃I	tribromoiododmethane	cbr3i
145	CI₄	tetraiodomethane	ci4
146	SiI₄	silicon tetraiodide	sii4
147	CHClCCHCl	1,3-dichloroallene	chclcchcl
148	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
149	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
150	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
151	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
152	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
153	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
154	C₄H₉F	1-fluorobutane	butaf1
155	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
156	XeF₄	Xenon tetrafluoride	xef4
157	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
158	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
159	C₆H₆⁺	Benzene cation	c6h6+
160	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
161	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
162	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
163	C₅H₅N	E-2,4-pentadienenitrile	bdcn
164	Li₂CO₃	Lithium Carbonate	li2co3
165	C₄H₄O₂	2(5H)-Furanone	furanone
166	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
167	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
168	C₂FCl₃	fluorotrichloroethene	c2fcl3
169	SbCl₅	Antimony pentachloride	sbcl5
170	IF₅	pentafluoroiodine	if5
171	C₄H₃ClO	Furan, 2-chloro	fur2cl
172	C₄H₃ClO	Furan,3-chloro	fur3cl
173	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
174	C₇H₈	cycloheptatriene	cht
175	C₇H₈	Quadricyclane	qucy
176	C₆H₅SH	Benzenethiol	phsh
177	C₅H₈O₂	Acetylacetone	acac
178	C₄H₈O₂S	Sulfolane	sulfolane
179	CH(C₂H₃)₃	trivinyl methane	tvm
180	C₆H₁₂O	hexanal	c6h12o
181	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
182	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
183	CH₃C₆H₄CH₃	paraxylene	pxylene
184	C₈H₁₆	cyclooctane	cyclooct
185	C₄O₄^--	squarate dianion	c4o4--
186	C₅H₉NO₂	Proline	proline
187	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
188	IF₇	Iodine heptafluoride	if7
189	C₆H₄F₂	metadifluorobenzene	mdfb
190	C₉H₂₀	Nonane	nonane
191	C₈H₁₈O	1-Octanol	octanol
192	C₁₀H₂₂	Decane	decane
193	Fe(CO)₅	Iron pentacarbonyl	ipc
194	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
195	C₁₈H₁₂	Tetracene	tetracene

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities