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

List of which calculations are completed at wB97X-D /TZVP

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	K	Potassium atom	²S	K_h
27	K^-	Potassium atom anion	¹S	K_h
28	K⁺	Potassium atom cation	¹S	K_h
29	Cu	Copper atom	²S	K_h
30	Cu^-	Copper atom anion	¹S	K_h
31	Cu⁺	Copper atom cation	¹S	K_h
32	LiH	Lithium Hydride	¹Σ	C_∞v
33	LiH^-	lithium hydride anion	²Σ	C_∞v
34	LiH⁺	lithium hydride cation	²Σ	C_∞v
35	NaH	sodium hydride	¹Σ	C_∞v
36	NaH^-	sodium hydride anion	²Σ	C_∞v
37	NaH⁺	sodium hydride cation	²Σ	C_∞v
38	KH	Potassium hydride	¹Σ	C_∞v
39	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
40	CuH	Copper monohydride	¹Σ	C_∞v
41	Be	Beryllium atom	¹S	K_h
42	Be^-	Beryllium atom anion	²P	K_h
43	Be⁺	Beryllium atom cation	²S	K_h
44	Mg	Magnesium atom	¹S	K_h
45	Mg^-	Magnesium atom anion	²P	K_h
46	Mg⁺	Magnesium atom cation	²S	K_h
47	Ca	Calcium atom	¹S	K_h
48	Ca^-	Calcium atom anion	²D	K_h
49	Ca⁺	Calcium atom cation	²S	K_h
50	Zn	Zinc atom	¹S	K_h
51	Zn^-	Zinc atom anion	²P	K_h
52	Zn⁺	Zinc atom cation	²S	K_h
53	BeH	beryllium monohydride	²Σ	C_∞v
54	BeH^-	berylium monohydride anion	¹Σ	C_∞v
55	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
56	MgH	magnesium monohydride	²Σ	C_∞v
57	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
58	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
59	CaH	Calcium monohydride	²Σ	C_∞v
60	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
61	TiH	Titanium monohydride	⁴Φ	C_∞v
62	ZnH	Zinc monohydride	²Σ	C_∞v
63	ZnH⁺	Zinc, protonated
64	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
65	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
66	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
67	BeH₂⁺	Beryllium dihydride cation
68	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
69	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
70	CaH₂	Calcium Hydride	¹A₁	C_2v
71	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
72	ZnH₂	Zinc hydride	¹A₁	C_2v
73	B	Boron atom	²P	K_h
74	B	Boron atom	⁴P	K_h
75	B^-	Boron atom anion	³P	K_h
76	B^-	Boron atom anion	¹D	K_h
77	B⁺	Boron atom cation	¹S	K_h
78	Al	Aluminum atom	²P	K_h
79	Al^-	Aluminum atom anion	³P	K_h
80	Al^-	Aluminum atom anion	¹D	K_h
81	Al⁺	Aluminum atom cation	¹S	K_h
82	Sc	Scandium atom	²D	K_h
83	Sc	Scandium atom	⁴F	K_h
84	Sc⁺	Scandium cation	³D	K_h
85	Ga	Gallium atom	²P
86	Ga^-	Gallium atom anion	³P	O_h
87	Ga⁺	Gallium atom cation	¹S
88	BH	Boron monohydride	¹Σ	C_∞v
89	BH	Boron monohydride	³Π	C_∞v
90	BH^-	boron monohydride anion	²Π	C_∞v
91	BH^-	boron monohydride anion	⁴Σ	C_∞v
92	BH⁺	boron monohydride cation	²Σ	C_∞v
93	AlH	aluminum monohydride	¹Σ	C_∞v
94	AlH^-	aluminum monohydride anion	²Π	C_∞v
95	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
96	ScH	Scandium monohydride	¹Σ	C_∞v
97	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
98	GaH	Gallium monohydride	¹Σ	C_∞v
99	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
100	BH₂	boron dihydride	²A₁	C_2v
101	BH₂^-	boron dihydride anion	³B₁	C_2v
102	BH₂^-	boron dihydride anion	¹A₁	C_2v
103	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
104	AlH₂	aluminum dihydride	²A₁	C_2v
105	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
106	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
107	BH₃	boron trihydride	¹A₁^'	D_3h
108	BH₃^-	boron trihydride anion	²A₂^"	D_3h
109	BH₃^-	boron trihydride anion	²A₁	C_3v
110	BH₃⁺	boron trihydride cation	²E^'	D_3h
111	BH₃⁺	boron trihydride cation	²B₂	C_2v
112	BH₃⁺	boron trihydride cation		C_2v
113	AlH₃	aluminum trihydride	¹A₁^'	D_3h
114	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
115	AlH₃^-	aluminum trihydride anion		C_3v
116	AlH₃⁺	aluminum trihydride cation	²E	D_3h
117	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
118	GaH₃	Gallium trihydride	¹A₁^'	D_3h
119	BH₄	borohydride	²B₂	C_2v
120	BH₄^-	borohydride anion	¹A₁	T_d
121	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
122	C	Carbon atom	³P₀	K_h
123	C	Carbon atom	³P₁	K_h
124	C^-	Carbon atom anion	⁴S	K_h
125	C^-	Carbon atom anion	²D	K_h
126	C⁺	Carbon atom cation	²P	K_h
127	Si	Silicon atom	³P	K_h
128	Si	Silicon atom	¹S	K_h
129	Si^-	Silicon atom anion	⁴S	K_h
130	Si⁺	Silicon atom cation	²P	K_h
131	Ti	Titanium atom	³F	K_h
132	Ti^-	Titanium atom anion	⁴F	K_h
133	Ti⁺	Titanium atom cation	²D	K_h
134	Ge	Germanium atom	³P	K_h
135	Ge^-	Germanium anion	⁴S	K_h
136	Ge⁺	Germanium cation	²P	K_h
137	CH	Methylidyne	²Π_1/2	C_∞v
138	CH	Methylidyne	⁴Σ^-	C_∞v
139	CH^-	methylidyne anion	³Σ	C_∞v
140	CH⁺	Methylidyne cation	¹Σ	C_∞v
141	SiH	Silylidyne	²Π	C_∞v
142	SiH^-	silicon monohydride anion	³Σ	C_∞v
143	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
144	GeH	germylidene	²Π	C_∞v
145	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
146	CH₂	Methylene	³B₁	C_2v
147	CH₂	Methylene	³Σ_G	D_∞h
148	CH₂	Methylene	¹A₁	C_2v
149	CH₂^-	methylene anion	²B₁	C_2v
150	CH₂⁺	methylene cation	²A₁	C_2v
151	CH₂⁺	methylene cation	²Π	D_∞h
152	SiH₂	silicon dihydride	¹A₁	C_2v
153	SiH₂	silicon dihydride	³B₁	C_2v
154	SiH₂^-	silicon dihydride anion	²B₁	C_2v
155	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
156	GeH₂	germylene	¹A₁	C_2v
157	GeH₂^-	germylene anion	²B₁	C_2v
158	CH₃	Methyl radical	²A₁	D_3h
159	CH₃^-	methyl anion	¹A₁	C_3v
160	CH₃⁺	methyl cation	¹A₁^'	D_3h
161	SiH₃	Silyl radical	²A₁	C_3v
162	SiH₃^-	Silyl anion	¹A₁	C_3v
163	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
164	GeH₃	Germyl radical	²A₁	C_3v
165	GeH₃⁺	germyl cation	¹A₁^'	D_3h
166	CD₄	methane-d4	¹A₁	T_d
167	CH₂D₂	methane-d2	¹A₁	C_2v
168	CH₃D	methane-d	¹A₁	C_3v
169	CH₄	Methane	¹A₁	T_d
170	CH₄^-	Methane anion	²A₁	T_d
171	CH₄^-	Methane anion	²A₁	C_3v
172	CH₄⁺	Methane cation	²B₁	C_2v
173	CH₄⁺	Methane cation	²T₂	T_d
174	CH₄⁺	Methane cation	²B₂	D_2d
175	CHD₃	methane-d3	¹A₁	C_3v
176	SiH₂D₂	silane-d2
177	SiH₄	Silane	¹A₁	T_d
178	SiH₄⁺	Silane cation	²B₁	C_2v
179	GeH₄	Germane	¹A₁	T_d
180	SiH₅⁺	Silane, protonated
181	N	Nitrogen atom	⁴S	K_h
182	N	Nitrogen atom	²D	K_h
183	N^-	Nitrogen atom anion	³S	K_h
184	N⁺	Nitrogen atom cation	³P	K_h
185	P	Phosphorus atom	⁴S	K_h
186	P^-	Phosphorus atom anion	³P	K_h
187	P⁺	Phosphorus atom cation	³P	K_h
188	V	Vanadium atom	⁴F	K_h
189	V⁺	Vanadium atom cation	⁵D	K_h
190	As	Arsenic atomic	⁴S	K_h
191	As^-	Arsenic anion	³P	K_h
192	As⁺	Arsenic cation	³P	K_h
193	NH	Imidogen	³Σ^-	C_∞v
194	NH	Imidogen	¹Σ⁺	C_∞v
195	NH^-	Imidogen anion	²Π	C_∞v
196	NH⁺	imidogen cation	²Π	C_∞v
197	PH	phosphorus monohydride	³Σ^-	C_∞v
198	PH	phosphorus monohydride	¹Δ	C_∞v
199	PH	phosphorus monohydride	¹Σ⁺	C_∞v
200	PH^-	phosphorus monohydride anion	²Π	C_∞v
201	PH⁺	phosphorus monohydride cation	²Π	C_∞v
202	AsH	Arsenic monohydride	³Σ	C_∞v
203	AsH	Arsenic monohydride	¹Σ	C_∞v
204	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
205	ND₂	Amidogen-d2	²B₁	C_2v
206	NH₂	Amino radical	²B₁	C_2v
207	NH₂^-	amino anion	¹A₁	C_2v
208	NH₂⁺	Amino cation	³B₁	C_2v
209	NH₂⁺	Amino cation	¹A₁	C_2v
210	PH₂	Phosphino radical	²B₁	C_2v
211	PH₂^-	Phosphino anion	¹A₁	C_2v
212	PH₂⁺	Phosphino cation	¹A₁	C_2v
213	AsH₂	Arsenic dihydride	²A₁	C_2v
214	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
215	ND₃	Ammonia-d3	¹A₁	C_3v
216	NH₃	Ammonia	¹A₁	C_3v
217	NH₃^-	Ammonia anion	²A₁	C_3v
218	NH₃⁺	ammonia cation	²A₂^"	D_3h
219	PH₃	Phosphine	¹A₁	C_3v
220	PH₃⁺	Phosphine cation	²A₁	C_3v
221	AsH₃	Arsine	¹A₁	C_3v
222	AsH₃⁺	Arsine cation	²A₁	C_3v
223	AsH₄⁺	Arsonium
224	NH₄	Ammonium radical
225	NH₄⁺	ammonium cation	¹A₁	T_d
226	PH₄	Phosphoranyl radical
227	PH₄⁺	phosphonium cation
228	O	Oxygen atom	³S	K_h
229	O^-	Oxygen atom anion	²P	K_h
230	O⁺	Oxygen atom cation	⁴S	K_h
231	S	Sulfur atom	³P	K_h
232	S	Sulfur atom
233	S^-	Sulfur atom anion	²P	K_h
234	S⁺	Sulfur atom cation	⁴S	K_h
235	Se	Selenium atom	³P	K_h
236	Se^-	Selenium atom anion	²P	K_h
237	Se⁺	Selenium atom cation	⁴S	K_h
238	DO	Hydroxyl-d	²Π	C_∞v
239	OH	Hydroxyl radical	²Π	C_∞v
240	OH^-	hydroxide anion	¹Σ	C_∞v
241	OH⁺	hydoxyl cation	³Σ	C_∞v
242	OH⁺	hydoxyl cation	³Π	C_∞v
243	OH⁺	hydoxyl cation	¹Σ	C_∞v
244	DS	Mercapto-d	²Π	C_∞v
245	HS	Mercapto radical	²Π	C_∞v
246	HS^-	mercapto anion	¹Σ	C_∞v
247	HS⁺	sulfur monohydride cation	³Σ	C_∞v
248	HS⁺	sulfur monohydride cation	¹Π	C_∞v
249	CrH	Chromium hydride	⁶Σ	C_∞v
250	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
251	HSe	Selenium monohydride	²Π	C_∞v
252	HSe^-	selenium monohydride anion	¹Σ	C_∞v
253	HSe⁺	selenium monohydride cation	³Σ	C_∞v
254	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
255	D₂O	Deuterium oxide	¹A₁	C_2v
256	H₂O	Water	¹A₁	C_2v
257	H₂O^-	water anion	²A₁	C_2v
258	H₂O^-	water anion	²A^'	C_s
259	H₂O⁺	water cation	²B₁	C_2v
260	HDO	Water-d1	¹A₁	C_2v
261	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
262	H₂S	Hydrogen sulfide	¹A₁	C_2v
263	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
264	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
265	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
266	H₂Se	Hydrogen selenide	¹A₁	C_2v
267	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
268	H₃O⁺	hydronium cation	¹A₁	C_3v
269	H₃S⁺	Sulfonium cation	¹A₁	C_3v
270	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
271	F	Fluorine atom	²P	K_h
272	F^-	Fluorine atom anion	¹S	K_h
273	F⁺	Fluorine atom cation	³S	K_h
274	F⁺	Fluorine atom cation	¹D	K_h
275	Cl	Chlorine atom	²P	K_h
276	Cl^-	Chlorine atom anion	¹S	K_h
277	Cl^-	Chlorine atom anion		K_h
278	Cl⁺	Chlorine atom cation	³P	K_h
279	Cl⁺	Chlorine atom cation	¹D	K_h
280	Br	Bromine atom	²P	K_h
281	Br^-	Bromine atom anion	¹S	K_h
282	Br⁺	Bromine atom cation	³P	K_h
283	DF	Hydrofluoric acid-d	¹Σ	C_∞v
284	HF	Hydrogen fluoride	¹Σ	C_∞v
285	HF^-	hydrogen fluoride anion	²Σ	C_∞v
286	HF⁺	hydrogen fluoride cation	²Π	C_∞v
287	DCl	Hydrochloric acid-d	¹Σ	C_∞v
288	HCl	Hydrogen chloride	¹Σ	C_∞v
289	HCl^-	hydrogen chloride anion	²Σ	C_∞v
290	HCl⁺	hydrogen chloride cation	²Π	C_∞v
291	HBr	hydrogen bromide	¹Σ	C_∞v
292	HBr^-	hydrogen bromide anion	²Σ	C_∞v
293	HBr⁺	hydrogen bromide cation	²Π	C_∞v
294	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
295	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
296	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
297	Ne	Neon atom	¹S	K_h
298	Ne	Neon atom
299	Ne^-	Neon atom anion	²S	K_h
300	Ne⁺	Neon atom cation	²P	K_h
301	Ar	Argon atom	¹S	K_h
302	Ar^-	Argon atom anion	²S	K_h
303	Ar⁺	Argon atom cation	²P	K_h
304	Fe	Iron atom	⁵D	K_h
305	Kr	Krypton atom	¹S	K_h
306	Kr⁺	Krypton cation	²P	K_h
307	HeLi⁺	Helium Lithium cation
308	NeH	neon hydrogen	²Σ	C_∞v
309	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
310	ArH⁺	Argon hydride cation	¹Σ	C_∞v
311	KrH⁺	Protonated Krypton	¹Σ	C_∞v
312	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
313	Li₂	Lithium diatomic	¹Σ_g	D_∞v
314	Li₂	Lithium diatomic	³Σ_u	D_∞v
315	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
316	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
317	NaLi	lithium sodium	¹Σ	C_∞v
318	NaLi^-	lithium sodium anion	²Σ	C_∞v
319	NaLi⁺	lithium sodium cation	²Σ	C_∞v
320	LiK	Lithium Potassium	¹Σ	C_∞v
321	Na₂	Sodium diatomic	¹Σ_g	D_∞h
322	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
323	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
324	NaK	Sodium Potassium	¹Σ	C_∞v
325	NaK⁺	Sodium Potassium diatomic cation		1
326	K₂	Potassium diatomic	¹Σ_g	D_∞h
327	Cu₂	Copper diatomic	¹Σ_g	D_∞h
328	LiBe	Lithium Beryllium	²Σ	C_∞v
329	LiMg	Lithium magnesium	²Σ	C_∞v
330	NaBe	Sodium Beryllium	²Σ	C_∞v
331	NaMg	Sodium Magnesium	²Σ	C_∞v
332	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
333	Be₂	Beryllium diatomic	³Π_g	D_∞h
334	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
335	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
336	BeMg	Beryllium Magnesium	¹Σ	C_∞v
337	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
338	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
339	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
340	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
341	LiB	Lithium boride	³Π	C_∞v
342	LiAl	Lithium Aluminum
343	NaAl	Sodium aluminum	¹Σ	C_∞v
344	BeB	Beryllium monoboride	²Π	C_∞v
345	B₂	Boron diatomic	³Σ_g	D_∞h
346	B₂	Boron diatomic	¹Σ_g	D_∞h
347	B₂	Boron diatomic	⁵Σ_u	D_∞h
348	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
349	B₂⁺	Boron diatomic cation	²Π	D_∞h
350	BAl	Boron Aluminum	³Σ	C_∞v
351	Al₂	Aluminum diatomic	³Σ_g	D_∞h
352	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
353	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
354	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
355	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
356	BGa	Boron Gallium	³Σ	C_∞v
357	AlGa	Aluminum Gallium	³Σ	C_∞v
358	AlGa	Aluminum Gallium	¹Σ	C_∞v
359	Ga₂	Gallium diatomic	³P_iu
360	HBBH	Diborane(2)	³Σ_G	D_∞h
361	LiBH₄	Lithium borohydride	¹A₁	C_3v
362	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
363	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
364	B₂H₆	Diborane	¹A_g	D_2h
365	B₂H₆⁺	Diborane cation
366	Al₂H₆	dialane	¹A_G	D_2h
367	Ga₂H₆	digallane	¹A_G	D_2h
368	LiC	Lithium Carbide	⁴Σ	C_∞v
369	BeC	Beryllium Carbide	³Σ^-	C_∞v
370	CaC	Calcium monocarbide
371	BC	boron monocarbide	⁴Σ^-	C_∞v
372	BC	boron monocarbide	²Π	C_∞v
373	BC^-	boron monocarbide anion	³Π_u	C_∞v
374	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
375	BC⁺	boron monocarbide cation	³Σ	C_∞v
376	BC⁺	boron monocarbide cation	¹Σ	C_∞v
377	AlC	Aluminum carbide	⁴Σ	C_∞v
378	BSi	Boron silicide	⁴Σ	C_∞v
379	BSi	Boron silicide	²Σ	C_∞v
380	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
381	C₂	Carbon diatomic	³Π_u	D_∞h
382	C₂	Carbon diatomic	¹Π_u
383	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
384	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
385	C₂⁺	carbon diatomic cation	²Π	D_∞h
386	SiC	silicon monocarbide	³Σ	C_∞v
387	SiC	silicon monocarbide	¹Σ	C_∞v
388	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
389	SiC⁺	silicon monocarbide cation	²Π	C_∞v
390	Si₂	Silicon diatomic	³Σ_g	D_∞h
391	Si₂	Silicon diatomic	¹Σ_g	D_∞h
392	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
393	Si₂⁺	silcon diatomic cation	²Π	D_∞h
394	GeC	Germanium monocarbide	¹Σ	C_∞v
395	GeC	Germanium monocarbide
396	SiGe	Silicon Germanium
397	Ge₂	Germanium diatomic	³Σ_g	D_∞h
398	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
399	C₂H	Ethynyl radical	²Σ	C_∞v
400	C₂H^-	Ethynyl anion	¹Σ	C_∞v
401	C₂H⁺	Ethynyl cation	³Π	C_∞v
402	C₂H⁺	Ethynyl cation	¹A^'	C_s
403	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
404	ZnCH₂	Zinc methylene	³B₁	C_2v
405	ZnCH₂	Zinc methylene	¹A₁	C_2v
406	ZnCH₂	Zinc methylene	¹A^'	C_s
407	C₂H₂	Acetylene	¹Σ_g	D_∞h
408	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
409	C₂H₂⁺	acetylene cation
410	CCH₂	vinylidene	¹A₁	C_2v
411	CCH₂	vinylidene	³B₂	C_2v
412	H₂CC^-	vinylidene anion
413	HCCH^-	acetylene anion
414	HCCH^-	acetylene anion
415	Si₂H₂	disilyne
416	Si₂H₂	disilyne
417	Si₂H₂	disilyne
418	Si₂H₂	disilyne
419	CH₃Li	methyl lithium	¹A₁	C_3v
420	CuCH₃	monomethyl copper	¹A₁	C_3v
421	ZnCH₃	Zinc monomethyl	²A₁	C_3v
422	CH₂BH	methyleneborane	¹A₁	C_2v
423	C₂H₃	vinyl	²A^'	C_s
424	C₂H₃^-	vinyl anion	¹A^'	C_s
425	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
426	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
427	C₂H₄	Ethylene	¹A_g	D_2h
428	C₂H₄^-	Ethylene anion	²B_2g	D_2h
429	C₂H₄^-	Ethylene anion	²A_g	C_2h
430	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
431	C₂H₄⁺	Ethylene cation	²B₃	D₂
432	CH₃CH	methylmethylene	³A^"	C_s
433	CH₂SiH₂	silaethylene	¹A₁	C_2v
434	Si₂H₄	Disilene
435	Si₂H₄	Disilene
436	Si₂H₄	Disilene
437	CH₃BH₂	methylborane	¹A^'	C_s
438	C₂H₅	Ethyl radical	²A^'	C_s
439	C₂H₅^-	Ethyl anion	¹A^'	C_s
440	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
441	C₂H₅⁺	Ethyl cation	¹A^'	C_s
442	C₂H₆	Ethane	¹A_1g	D_3d
443	C₂H₆	Ethane	¹A₁^'	D_3h
444	C₂H₆⁺	ethane cation	²B_g	C_2h
445	C₂H₆⁺	ethane cation	²A_g	C_i
446	C₂H₆⁺	ethane cation	²A_1g	D_3d
447	CH₃SiH₃	methyl silane	¹A₁	C₃
448	Si₂H₆	disilane	¹E_u	D_3d
449	GeH₃CH₃	methyl germane	¹A₁	C_3v
450	C₂H₇⁺	Ethane, protonated	¹A	C₂
451	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
452	LiN	Lithium Nitride	³Σ	C_∞v
453	LiN	Lithium Nitride	¹Σ	C_∞v
454	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
455	LiN⁺	Lithium Nitride cation	²Π	C_∞v
456	LiP	Lithium monophosphide
457	LiP	Lithium monophosphide
458	BeN	Beryllium mononitride	⁴Σ	C_∞v
459	BeN	Beryllium mononitride	²Π	C_∞v
460	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
461	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
462	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
463	MgN	Magnesium Nitride
464	MgN	Magnesium Nitride
465	BN^-	boron nitride anion	²Σ	C_∞v
466	AlN^-	aluminum mononitride anion	²Σ	C_∞v
467	AlN⁺	aluminum mononitride cation	²Π	C_∞v
468	BP	Boron monophosphide	³Π	C_∞v
469	BP	Boron monophosphide	¹Σ	C_∞v
470	AlP	Aluminum monophosphide	³Σ	C_∞v
471	AlP	Aluminum monophosphide	³Π	C_∞v
472	GaN	Gallium mononitride	³Π	C_∞v
473	GaN	Gallium mononitride	¹Σ	C_∞v
474	GaP	Gallium monophosphide	³Σ	C_∞v
475	GaP	Gallium monophosphide	¹Σ	C_∞v
476	GaAs	Gallium arsenide	³Π
477	GaAs	Gallium arsenide	¹Σ
478	BN	boron nitride	³Π	C_∞v
479	BN	boron nitride	¹Σ	C_∞v
480	BN⁺	boron nitride cation	²Π	C_∞v
481	AlN	Aluminum nitride	³Π_i	C_∞v
482	AlN	Aluminum nitride	¹Σ	C_∞v
483	CN	Cyano radical	²Σ	C_∞v
484	CN^-	cyanide anion	¹Σ	C_∞v
485	CN⁺	Cyano cation	¹Σ	C_∞v
486	CP	Carbon monophosphide	²Σ	C_∞v
487	CP^-	carbon monophosphide anion	¹Σ	C_∞v
488	CP⁺	carbon monophosphide cation	³Σ	C_∞v
489	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
490	SiN	Silicon nitride	²Σ	C_∞v
491	SiN^-	silicon mononitride anion	¹Σ	C_∞v
492	SiN⁺	silicon mononitride cation	³Π	C_∞v
493	SiP	Silicon monophosphide	²Π	C_∞v
494	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
495	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
496	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
497	TiN	Titanium mononitride	²Σ	C_∞v
498	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
499	N₂	Nitrogen diatomic
500	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
501	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
502	PN	Phosphorus mononitride	¹Σ	C_∞v
503	PN^-	phosphorus nitride anion	²Π	C_∞v
504	PN⁺	phosphorus nitride cation	²Π	C_∞v
505	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
506	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
507	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
508	AsN	Arsenic mononitride	¹Σ	C_∞v
509	AsP	Arsenic monophosphide	¹Σ	C_∞v
510	As₂	Arsenic diatomic	¹Σ_g	D_∞h
511	HNB	hydrogen nitrogen boron	²Σ	C_∞v
512	HNC	hydrogen isocyanide	¹Σ	C_∞v
513	HCN	Hydrogen cyanide	¹Σ	C_∞v
514	HCN^-	Hydrogen cyanide anion	²A^'	C_s
515	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
516	HNC⁺	hydrogen isocyanide cation
517	HCP	Phosphaethyne	¹Σ	C_∞v
518	HCP⁺	Phosphaethyne cation
519	NNH	Dinitrogen monohydride	²A^'	C_s
520	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
521	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
522	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
523	LiNH₂	lithium amide
524	HBNH	Boranimine	¹Σ	C_∞v
525	CNH₂	Aminomethylidyne radical	²B₂	C_2v
526	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
527	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
528	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
529	HCNH	methyleneazane	²A^'	CS cis
530	HCNH	methyleneazane	²A^'	CS trans
531	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
532	H₂NN	Isodiazene
533	N₂H₂	(E)-diazene	¹A_g	C_2h
534	N₂H₂	(Z)-Diazene	¹A₁	C_2v
535	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
536	CH₂NH	Methanimine	¹A^'	C_s
537	CH₂NH⁺	Methanimine cation
538	CHNH₂	aminomethylene
539	CHNH₂⁺	Aminocarbene cation
540	CH₂PH	Phosphaethene	¹A^'	C_s
541	BH₂NH₂	Boranamine
542	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
543	N₂H₄	Hydrazine	¹A	C₂
544	N₂H₄⁺	hydrazine cation	²A_G	C_2h
545	P₂H₄	Diphosphine	¹A	C₂
546	CH₃NH₂	methyl amine	¹A^'	C_s
547	CH₃PH₂	Methyl phosphine	¹A^'	C_s
548	SiH₃NH₂	Silane, amino
549	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
550	BH₃PH₃	borane phosphine
551	BH₃NH₃	borane ammonia	¹A₁	C_3v
552	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
553	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
554	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
555	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
556	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
557	N₂H₇⁺	ammonia ammonium dimer
558	LiO	lithium oxide	²Σ	C_∞v
559	LiO^-	lithium oxide anion	¹Σ	C_∞v
560	LiO^-	lithium oxide anion	³Σ	C_∞v
561	LiO⁺	lithium oxide cation	³Σ	C_∞v
562	LiO⁺	lithium oxide cation	¹Σ	C_∞v
563	LiS	Lithium monosulfide	²Π	C_∞v
564	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
565	NaO	sodium monoxide	²Σ	C_∞v
566	NaO^-	sodium oxide anion	¹Σ	C_∞v
567	NaO⁺	sodium oxide cation	³Σ	C_∞v
568	KO	Potassium monoxide	²Σ	C_∞v
569	KO⁺	Potassium monoxide cation	³Σ	C_∞v
570	NaS	Sodium sulfide	²Π	C_∞v
571	CuO	Copper Monoxide	²Π	C_∞v
572	LiSe	Lithium monoselenide
573	BeO	beryllium oxide	¹Σ	C_∞v
574	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
575	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
576	BeS	beryllium sulfide	¹Σ	C_∞v
577	MgO	magnesium oxide	¹Σ⁺	C_∞v
578	MgO^-	magnesium oxide anion	²Σ	C_∞v
579	MgO⁺	magnesium oxide cation	²Π	C_∞v
580	CaO	Calcium monoxide	¹Σ	C_∞v
581	MgS	magnesium sulfide	¹Σ	C_∞v
582	MgS^-	magnesium sulfide anion	²Σ	C_∞v
583	MgS⁺	magnesium sulfide cation	²Π	C_∞v
584	CaS	Calcium sulfide	¹Σ	C_∞v
585	ZnO	zinc monoxide	¹Σ	C_∞v
586	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
587	ZnS	Zinc sulfide	³Π	C_∞v
588	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
589	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
590	BO	boron monoxide	²Σ	C_∞v
591	BO^-	boron monoxide anion	¹Σ	C_∞v
592	AlO	Aluminum monoxide	²Σ	C_∞v
593	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
594	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
595	BS	boron sulfide	²Σ	C_∞v
596	BS^-	boron monosulfide anion	¹Σ	C_∞v
597	BS⁺	boron monosulfide cation	¹Σ	C_∞v
598	AlS	Aluminum sulfide	²Σ	C_∞v
599	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
600	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
601	ScO	Scandium monoxide	²Σ	C_∞v
602	GaO	Gallium monoxide	²Σ	C_∞v
603	GaS	Gallium monosulfide
604	BO⁺	boron monoxide cation	¹Σ	C_∞v
605	CO	Carbon monoxide	¹Σ	C_∞v
606	CO	Carbon monoxide	³Π	C_∞v
607	CO^-	carbon monoxide anion	²Π	C_∞v
608	CO⁺	carbon monoxide cation	²Σ	C_∞v
609	CS	carbon monosulfide	¹Σ	C_∞v
610	CS^-	carbon monosulfide anion	²Π	C_∞v
611	CS⁺	carbon monosulfide cation	²Σ	C_∞v
612	SiO	Silicon monoxide	¹Σ	C_∞v
613	SiO^-	silicon monoxide anion	²Π	C_∞v
614	SiO⁺	silicon monoxide cation	²Σ	C_∞v
615	SiS	silicon monosulfide	¹Σ	C_∞v
616	SiS^-	silicon monosulfide anion	²Π	C_∞v
617	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
618	TiO	Titanium monoxide	³Δ	C_∞v
619	CSe	Carbon monoselenide	¹Σ	C_∞v
620	CSe^-	Carbon monoselenide anion	²Π	C_∞v
621	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
622	GeO	Germanium monoxide	¹Σ	C_∞v
623	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
624	GeS	Germanium monosulfide	¹Σ	C_∞v
625	SiSe	Silicon Monoselenide
626	SiSe⁺	Silicon Monoselenide cation
627	GeSe	Germanium monoselenide
628	NO	Nitric oxide	²Π	C_∞v
629	NO^-	nitric oxide anion	³Σ	C_∞v
630	NO^-	nitric oxide anion	¹Δ	C_∞v
631	NO⁺	nitric oxide cation	¹Σ	C_∞v
632	NS	Mononitrogen monosulfide	²Π	C_∞v
633	NS^-	nitrogen sulfide anion	³Σ	C_∞v
634	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
635	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
636	PO	Phosphorus monoxide	²Π	C_∞v
637	PO^-	phosphorus monoxide anion	³Σ	C_∞v
638	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
639	PS	phosphorus sulfide	²Σ	C_∞v
640	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
641	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
642	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
643	VO	Vanadium monoxide	⁴Σ^-
644	AsO	Arsenic monoxide	²Π	C_∞v
645	NSe	Nitrogen monoselenide	²Π	C_∞v
646	AsS	Arsenic monosulfide	²Π	C_∞v
647	PSe	Phosphorus monoselenide	²Π	C_∞v
648	AsSe	Arsenic monoselenide	²Π	C_∞v
649	O₂	Oxygen diatomic	³Σ_g	D_∞h
650	O₂	Oxygen diatomic	¹Δ_g	D_∞h
651	O₂	Oxygen diatomic	¹Σ_u^-	D_∞h
652	O₂^-	oxygen diatomic anion	²Π	D_∞h
653	O₂^--	dioxygen dianion
654	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
655	SO	Sulfur monoxide	³Σ	C_∞v
656	SO	Sulfur monoxide	¹Σ	C_∞v
657	SO^-	sulfur monoxide anion	²Π	C_∞v
658	SO⁺	sulfur monoxide cation	²Π	C_∞v
659	S₂	Sulfur diatomic	³Σ_g	D_∞h
660	S₂	Sulfur diatomic	¹Σ	D_∞h
661	S₂^-	sulfur diatomic anion	²Π	D_∞h
662	S₂⁺	sulfur diatomic cation	²Π	D_∞h
663	SeO	Selenium monoxide	³Σ	C_∞v
664	SeO	Selenium monoxide	¹?	C_∞v
665	SeO^-	selenium monoxide anion	²Π	C_∞v
666	SeO⁺	selenium monoxide cation	²Π	C_∞v
667	SeS	Selenium monosulfide	³Σ	C_∞v
668	SeS^-	selenium monosulfide anion	²Π	C_∞v
669	SeS⁺	selenium monosulfide cation	²Π	C_∞v
670	Se₂	Selenium diatomic	³Σ_g	D_∞h
671	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
672	Se₂^-	selenium diatomic anion	²Π	D_∞h
673	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
674	LiOH	lithium hydroxide	¹Σ	C_∞v
675	NaOH	sodium hydroxide	¹Σ	C_∞v
676	KOH	Potassium hydroxide	¹Σ	C_∞v
677	BeOH	beryllium monohydroxide	²A^'	C_s
678	BeOH	beryllium monohydroxide	²Σ	C_∞v
679	MgOH	magnesium hydroxide	²A^'	C_s
680	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
681	HBO	Boron hydride oxide	¹Σ	C_∞v
682	HBS	hydrogen boron sulfide	¹Σ	C_∞v
683	COH	Hydroxymethylidyne
684	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
685	HCO	Formyl radical	²A^'	C_s
686	HCO^-	formyl anion	¹A^'	C_s
687	HCO⁺	Formyl cation	¹Σ	C_∞v
688	HCS	Thioformyl radical	²A^'	C_s
689	HCS	Thioformyl radical	²Π	C_∞v
690	HCS^-	Thioformyl anion	¹A^'	C_s
691	HCS^-	Thioformyl anion	³A^"	C_s
692	HCS⁺	Thioformyl cation	¹Σ	C_∞v
693	HNO	Nitrosyl hydride	¹A^'	C_s
694	HNO^-	Nitrosyl hydride anion	²A^"	C_s
695	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
696	NOH	Hydroxyimidogen	³A^"	C_s
697	NOH⁺	O-protonated nitric oxide	²A^'	C_s
698	HNS	Sulfur imide	¹A^'	C_s
699	HNS^-	Sulfur imide anion	²A	C_s
700	HO₂	Hydroperoxy radical	²A^"	C_s
701	HO₂	Hydroperoxy radical	²Π	C_∞v
702	HO₂^-	Hydroperoxy anion	¹A^'	C_s
703	HO₂⁺	Hydroperoxy cation	³A^"	C_s
704	HO₂⁺	Hydroperoxy cation	³Σ	C_∞v
705	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
706	HSO⁺	Sulfur Monoxide, S-protonated
707	SOH	Sulfur Hydroxide
708	SOH⁺	Sulfur Monoxide, protonated
709	HS₂	Thiosulfeno radical	²A^"	C_s
710	H₂CO	Formaldehyde	¹A₁	C_2v
711	H₂CO^-	formaldehyde anion	²A^'	C_s
712	H₂CO^-	formaldehyde anion
713	H₂CO⁺	formaldehyde cation	²B₂	C_2v
714	HOCH	hydroxycarbene	¹A^'	CS trans
715	HOCH	hydroxycarbene	¹A^'	CS cis
716	H₂CS	Thioformaldehyde	¹A₁	C_2v
717	H₂CS^-	thioformaldehyde anion
718	H₂CS^-	thioformaldehyde anion
719	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
720	H₂CSe	Selenoformaldehyde
721	H₂NO	nitroxide	²B₁	C_2v
722	H₂NO	nitroxide	²A^'	C_s
723	H₂O₂	Hydrogen peroxide	¹A	C₂
724	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
725	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
726	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
727	H₂OO	water oxide
728	HOSH	hydrogen thioperoxide
729	H₂S₂	Disulfane	¹A	C₂
730	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
731	H₂Se₂	hydrogen diselenide
732	CH₂OH	Hydroxymethyl radical	²A	C₁
733	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
734	CH₃O	Methoxy radical	²A^'	C₁
735	CH₃O^-	methoxy anion	¹A₁	C_3v
736	CH₃O⁺	Methoxy cation	³A₁	C_3v
737	CH₃S	thiomethoxy	²A^'	C_3v
738	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
739	NH₂OH	hydroxylamine	¹A^'	C_s
740	NH₂OH⁺	Hydroxylamine cation
741	NH₃O	Ammonia Oxide	¹A₁	C_3v
742	H₂POH	Phosphinous acid	¹A₁^'	CS trans
743	H₂POH	Phosphinous acid	¹A₁^'	CS cis
744	H₃PO	Phosphine oxide	¹A₁	C_3v
745	NH₂SH	Thiohydroxylamine
746	NH₂SH	Thiohydroxylamine
747	NH₃S	sulfidoazane
748	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
749	CH₃OH	Methyl alcohol	¹A^'	C_s
750	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
751	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
752	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
753	CH₃OH⁺	Methyl alcohol cation	²A	C₁
754	CH₃SH	Methanethiol	¹A^'	C_s
755	CH₃SH⁺	Methanethiol cation	²A^"	C_s
756	SiH₃OH	silanol
757	CH₃SeH	Methane selenol	¹A^'	C_s
758	NH₂OH₂⁺	protonated hydroxylamine
759	NH₃OH⁺	N-protonated hydroxylamine
760	H₂OH₂O	water dimer	¹A^'	C_s
761	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
762	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
763	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
764	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
765	LiF	lithium fluoride	¹Σ	C_∞v
766	LiCl	lithium chloride	¹Σ	C_∞v
767	LiCl^-	lithium chloride anion	²Σ	C_∞v
768	LiCl⁺	lithium chloride cation	²Π	C_∞v
769	NaF	sodium fluoride	¹Σ	C_∞v
770	NaF^-	sodium fluoride anion	²Σ	C_∞v
771	NaF⁺	sodium fluoride cation	²Σ	C_∞v
772	KF	Potassium Fluoride	¹Σ	C_∞v
773	NaCl	Sodium Chloride	¹Σ	C_∞v
774	NaCl^-	sodium chloride anion	²Σ	C_∞v
775	NaCl⁺	sodium chloride cation	²Π	C_∞v
776	KCl	Potassium Chloride	¹Σ	C_∞v
777	CuF	Copper monofluoride	¹Σ	C_∞v
778	LiBr	Lithium Bromide	¹Σ	C_∞v
779	LiBr^-	lithium bromide anion	²Σ	C_∞v
780	LiBr⁺	lithium bromide cation	²Π	C_∞v
781	CuCl	Copper monochloride	¹Σ	C_∞v
782	NaBr	Sodium Bromide	¹Σ	C_∞v
783	NaBr^-	sodium bromide anion	²Σ	C_∞v
784	NaBr⁺	sodium bromide cation	²Π	C_∞v
785	KBr	Potassium Bromide	¹Σ	C_∞v
786	LiF^-	lithium fluoride anion	²Σ	C_∞v
787	LiF⁺	lithium fluoride cation	²Π	C_∞v
788	BeF	Beryllium monofluoride	²Σ	C_∞v
789	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
790	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
791	BeCl	beryllium monochloride	²Σ	C_∞v
792	MgF	Magnesium monofluoride	²Σ	C_∞v
793	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
794	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
795	CaF	Calcium monofluoride	²Σ	C_∞v
796	MgCl	magnesium monochloride	²Σ	C_∞v
797	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
798	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
799	CaCl	calcium monochloride	²Σ	C_∞v
800	TiCl	Titanium Monochloride	⁴Σ	C_∞v
801	ZnF	Zinc monofluoride	²Σ	C_∞v
802	ZnF^-	Zinc monofluoride anion	¹Σ	C_∞v
803	ZnCl	Zinc monochloride	²Σ	C_∞v
804	CaBr	Calcium monobromide
805	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
806	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
807	BF	Boron monofluoride	¹Σ	C_∞v
808	BF^-	Boron monofluoride anion	²Π	C_∞v
809	BF⁺	Boron monofluoride cation	²Σ	C_∞v
810	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
811	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
812	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
813	BCl	boron monochloride	¹Σ	C_∞v
814	BCl^-	boron monochloride anion	²Π	C_∞v
815	BCl⁺	boron monochloride cation	²Σ	C_∞v
816	AlCl	Aluminum monochloride	¹Σ	C_∞v
817	AlCl^-	aluminum monochloride anion	²Π	C_∞v
818	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
819	ScF	Scandium monofluoride	¹Σ	C_∞v
820	ScF	Scandium monofluoride	³Δ	C_∞v
821	BBr	Boron monobromide	¹Σ	C_∞v
822	GaF	Gallium monofluoride	¹Σ	C_∞v
823	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
824	AlBr	Aluminum monobromide
825	GaCl	Gallium monochloride	¹Σ_G	C_∞v
826	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
827	GaBr	Gallium monobromide
828	CF	Fluoromethylidyne	²Π	C_∞v
829	CF^-	carbon monofluoride anion	³Σ	C_∞v
830	CF^-	carbon monofluoride anion	¹Σ	C_∞v
831	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
832	CCl	carbon monochloride	²Π	C_∞v
833	CCl^-	carbon monochloride anion	³Σ	C_∞v
834	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
835	SiF	silicon monofluoride	²Π	C_∞v
836	SiF^-	silicon monofluoride anion	³Σ	C_∞v
837	SiF^-	silicon monofluoride anion	¹Σ	C_∞v
838	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
839	SiCl	Clorosilylidyne	²Π	C_∞v
840	SiCl^-	silicon monochloride anion	³Σ	C_∞v
841	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
842	CBr	Carbon monobromide	²Π	C_∞v
843	GeF	Germanium monofluoride	²Π	C_∞v
844	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
845	GeCl	Germanium monochloride	²Π	C_∞v
846	GeCl⁺	Germanium monochloride cation
847	SiBr	Silicon monobromide	²Π	C_∞v
848	SiBr⁺	Silicon monobromide cation
849	NF	nitrogen fluoride	³Σ	C_∞v
850	NF	nitrogen fluoride	¹Σ	C_∞v
851	NF^-	nitrogen monofluorine anion	²Π	C_∞v
852	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
853	NCl	nitrogen monochloride	³Σ	C_∞v
854	NCl	nitrogen monochloride	¹Σ	C_∞v
855	NCl^-	nitrogen monochloride anion	²Π	C_∞v
856	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
857	PF	phosphorus monofluoride	³Σ	C_∞v
858	PF	phosphorus monofluoride	¹Δ	C_∞v
859	PF	phosphorus monofluoride	¹Σ	C_∞v
860	PF^-	phosphorus monofluoride anion	²Π	C_∞v
861	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
862	PCl	phosphorus chloride	³Σ	C_∞v
863	PCl	phosphorus chloride	¹Σ	C_∞v
864	PCl^-	phosphorus monochloride anion	²Π	C_∞v
865	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
866	AsF	Arsenic monofluoride	³Σ	C_∞v
867	AsF	Arsenic monofluoride	¹Δ	C_∞v
868	AsF	Arsenic monofluoride	¹Σ	C_∞v
869	NBr	nitrogen monobromide	³Σ^-	C_∞v
870	AsCl	Arsenic monochloride	³Σ	C_∞v
871	PBr	Phosphorus monobromide
872	FO	Oxygen monofluoride	²Π	C_∞v
873	FO^-	flourine oxide anion	¹Σ	C_∞v
874	FO⁺	fluorine monoxide cation	³Σ	C_∞v
875	ClO	Monochlorine monoxide	²Π	C_∞v
876	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
877	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
878	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
879	SF	Monosulfur monofluoride	²Π	C_∞v
880	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
881	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
882	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
883	SCl	sulfur monochloride	²Π	C_∞v
884	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
885	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
886	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
887	BrO	Bromine monoxide	²Π	C_∞v
888	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
889	BrO⁺	Bromine monoxide cation
890	SeF	Selenium monofluoride	²Π	C_∞v
891	SBr	Sulfur monobromide radical
892	SBr⁺	Sulfur monobromide cation
893	SeCl	Selenium monochloride	²Π	C_∞v
894	SeBr	Selenium monobromide
895	BrCl	Bromine monochloride	¹Σ	C_∞v
896	F₂	Fluorine diatomic	¹Σ_g	D_∞h
897	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
898	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
899	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
900	ClF^-	clorine monofluoride anion	²Σ	C_∞v
901	ClF⁺	clorine monofluoride cation	²Π	C_∞v
902	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
903	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
904	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
905	BrF	Bromine monofluoride	¹Σ	C_∞v
906	BrF^-	bromine fluoride anion	²Σ	C_∞v
907	BrF⁺	bromine fluoride cation	²Π	C_∞v
908	BrCl^-	bromine chloride anion	²Σ	C_∞v
909	BrCl⁺	bromine chloride cation	²Π	C_∞v
910	Br₂	Bromine diatomic	¹Σ_g	D_∞h
911	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
912	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
913	HCF	Fluoromethylene	¹A^'	C_s
914	HCF	Fluoromethylene	³A^"	C_s
915	HCCl	Chloromethylene	¹A^'	C_s
916	HCCl	Chloromethylene	³A^"	C_s
917	HCCl	Chloromethylene	³Σ	C_∞v
918	HSiF	fluorosilylene
919	HSiCl	Chlorosilylene
920	HSiBr	monobromosilylene
921	CHBr	bromomethylene	¹A^'	C_s
922	CHBr	bromomethylene	³A^"	C_s
923	HOF	Hypofluorous acid	¹A^'	C_s
924	DOCl	Hypochlorous acid-d	¹A^'	C_s
925	HOCl	hypochlorous acid	¹A^'	C_s
926	HOCl⁺	hypochlorous acid cation
927	HOBr	Hypobromous acid	¹A^'	C_s
928	HOBr⁺	Hypobromous acid cation	²A^"	C_s
929	F₂H⁺	Fluorine, protonated	¹A^'	C_s
930	FHF	Hydrogen difluoride	²Π	D_∞h
931	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
932	ClFH⁺	Chlorine fluoride, F-protonated
933	FClH⁺	Chlorine fluoride, Cl-protonated
934	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
935	CH₂Br	bromomethyl radical	²A^'	C_s
936	CH₂Br	bromomethyl radical
937	CH₂F	fluoromethyl radical	²A	C_s
938	CH₂F⁺	fluoromethyl cation
939	CH₂Cl⁺	chloromethyl cation
940	CH₂Cl	chloromethyl radical	²A^'	C_s
941	CH₂Cl	chloromethyl radical	²B₁	C_2v
942	NH₂F	monofluoroamine	¹A^'	C_s
943	NH₂Cl	chloramine	¹A^'	C_s
944	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
945	CH₃F⁺	methyl fluoride cation
946	CD₃F	methylfluoride-d3	¹A₁	C_3v
947	CH₃F	Methyl fluoride	¹A₁	C_3v
948	CD₃Cl	methyl chloride d3	¹A₁	C_3v
949	CH₃Cl	Methyl chloride	¹A₁	C_3v
950	CH₃Cl⁺	Methyl chloride cation
951	SiH₃F	monofluorosilane	¹A₁	C_3v
952	SiH₃Cl	chlorosilane	¹A₁	C₁
953	CH₃Br	methyl bromide	¹A₁	C_3v
954	GeH₃F	monofluorogermane
955	GeH₃Cl	monochlorogermane
956	SiH₃Br	bromosilane	¹A₁	C_3v
957	NH₃Cl⁺	protonated monochloroammonia
958	CH₃ClH⁺	methyl chloride, protonated
959	NH₄Cl	Ammonium chloride
960	LiNe⁺	Lithium Neon cation
961	Ne₂	Neon diatomic	¹Σ_g	D_∞h
962	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
963	Ar₂	Argon diatomic	¹S_g	D_∞h
964	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
965	Li₃	Lithium trimer	²B₂	C_2v
966	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
967	C₃	carbon trimer	¹Σ_g	D_∞h
968	C₃	carbon trimer	¹A₁	C_2v
969	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
970	C₃⁺	carbon trimer cation	²B₂	C_2v
971	SiC₂	Silicon dicarbide
972	C₃H₃	Propargyl radical	²B₁	C_s
973	C₃H₃^-	Propargyl anion	¹A^'	C_s
974	C₃H₃^-	Propargyl anion	¹A₁	C_2v
975	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
976	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
977	C₃H₄	cyclopropene	¹A₁	C_2v
978	CH₂CCH₂	allene	¹A₁	D_2d
979	CH₃CCH	propyne	¹A^'	C_3v
980	C₃H₅	Allyl radical	²A₂	C_2v
981	C₃H₅	Allyl radical	²A^"	C_s
982	C₃H₅⁺	Allyl cation	¹A₁	C_2v
983	CH₃CHCH	1-propenyl radical	²A^'	C_s
984	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
985	Zn(CH₃)₂	dimethyl zinc	¹A_1G	D_3d
986	Zn(CH₃)₂	dimethyl zinc	¹A₁	C_2v
987	C₃H₆	Cyclopropane	¹A₁^'	D_3h
988	CH₂CHCH₃	Propene	¹A^'	C_s
989	C₃H₇	n-Propyl radical	²A^"	C₁
990	C₃H₇⁺	cyclopropane, protonated
991	CH₃CHCH₃	Isopropyl radical	²A	C₂
992	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
993	C₃H₈	Propane	¹A₁	C_2v
994	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
995	Si₃H₈	trisilane
996	LiCN	lithium cyanide	¹Σ	C*V LiCN
997	LiCN	lithium cyanide	¹A^'	C_s
998	LiCN	lithium cyanide	¹Σ	C*V LiNC
999	NaCN	Sodium Cyanide	¹Σ	C_∞v
1000	NaCN	Sodium Cyanide	¹A	C_s
1001	NaCN	Sodium Cyanide	¹Σ	C_∞v
1002	KCN	Potassium cyanide	¹Σ	C_∞v
1003	KCN	Potassium cyanide	¹Σ	C_∞v
1004	KCN	Potassium cyanide	¹A^'	C_s
1005	CuCN	Copper cyanide	¹Σ	C_∞v
1006	CuCN	Copper cyanide	³Π	C_s
1007	ZnCN	Zinc monocyanide	²Σ	C_∞v
1008	ZnNC	Zinc isocyanide	²Σ	C_∞v
1009	AlCN	Aluminum monocyanide
1010	AlNC	Aluminum isocyanide
1011	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
1012	CNN	Diazocarbene
1013	NCN	Cyanoimidogen	³Σ_g	D_∞h
1014	NCN	Cyanoimidogen	¹Σ_g	D_∞h
1015	N₃	azide radical	²Π_g	D_∞h
1016	N₃^-	azide anion	¹Σ_G	D_∞h
1017	N₃⁺	azide cation	³Σ_g	D_∞h
1018	N₃⁺	azide cation	³Σ	C_∞v
1019	HCCN	cyanomethylene	³A^"	C_s
1020	HCCN	cyanomethylene	³Σ	C_∞v
1021	HN₃	hydrogen azide	¹A^'	C_s
1022	HN₃⁺	Hydrazoic acid cation
1023	HNCNH	diiminomethane	¹A	C₂
1024	CH₂N₂	diazirine	¹A₁	C_2v
1025	CH₂NN	diazomethane	¹A₁	C_2v
1026	NH₂CN	cyanamide	¹A^'	C_s
1027	NH₂CN	cyanamide	¹A₁	C_2v
1028	HNNNH⁺	1,2-Triazadienium
1029	NH₂NN⁺	hydrazoic acid, protonated
1030	CH₃CN	Acetonitrile	¹A₁	C_3v
1031	CH₃CN^-	acetonitrile anion	²E	C_3v
1032	CH₃CN^-	acetonitrile anion	²A^'	C_s
1033	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1034	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1035	CH₃NC	methyl isocyanide	¹A₁	C_3v
1036	CHNCH₂	2H-Azirine
1037	CHNHCH	1H-Azirine
1038	H₂CCNH	Ethenimine
1039	H₂CNCH	methyleneaminomethylene
1040	HCCNH₂	Ethynamine
1041	HCNCH₂⁺	2H-Azirine cation
1042	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1043	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1044	NH₂CNH⁺	cyanamide, cn protonated
1045	NH₃CN⁺	cyanamide, amine protonated
1046	CH₂CHNH	vinylazine	²A^"	CS cis
1047	CH₂CHNH	vinylazine	²A^"	CS trans
1048	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1049	NHCHNH₂	aminomethanimine	¹A	C₁
1050	C₂H₅N	Aziridine	¹A^'	C₁
1051	CH₂CHNH₂	aminoethene	¹A	C₁
1052	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1053	CH₃CHNH	ethanimine	¹A^'	CS NH up
1054	CH₃CHNH	ethanimine	¹A^'	CS NH down
1055	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1056	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1057	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1058	NH₂CH₂NH₂	diaminomethane	¹A	C₂
1059	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1060	CH₃CH₂NH₂	Ethylamine
1061	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1062	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1063	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1064	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1065	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1066	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1067	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1068	Li₂S	dilithium sulfide	¹A₁	C_2v
1069	Na₂O	disodium monoxide	¹Σ_g	Linear
1070	Na₂O	disodium monoxide	¹A₁	C_2v
1071	Na₂S	Sodium sulfide
1072	Na₂S	Sodium sulfide
1073	LiO₂	Lithium dioxide
1074	NaO₂	Sodium superoxide
1075	CCO	Dicarbon monoxide	³Σ	C_∞v
1076	CCO	Dicarbon monoxide	¹Π	C_∞v
1077	CNO^-	fulminate	¹Σ	C_∞v
1078	NCO	isocyanato radical	²Π	C_∞v
1079	NCO^-	cyanate	¹Σ	C_∞v
1080	SCN	thiocyanato radical	²Π	C_∞v
1081	SCN^-	thiocyanide anion	¹Σ	C_∞v
1082	BO₂	Boron dioxide	²A^'	D_∞h
1083	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1084	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1085	BO₂⁺	Boron dioxide cation	¹Π_g	D_∞h
1086	N₂O	Nitrous oxide	¹Σ	C_∞v
1087	N₂O^-	Nitrous oxide anion	²A^'	C_s
1088	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1089	NNS	Nitrogen sulfide	¹Σ	C_∞v
1090	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1091	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1092	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1093	CO₂^-	Carbon dioxide anion	²Π_u	D_∞h
1094	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1095	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1096	OCS	Carbonyl sulfide	¹Σ	C_∞v
1097	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1098	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1099	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1100	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1101	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1102	TiO₂	Titanium dioxide	¹A₁	C_2v
1103	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1104	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1105	OCSe	Carbonyl selenide	¹Σ	C_∞v
1106	SCSe	Carbon sulfide selenide
1107	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1108	CSe₂	Carbon diselenide	¹A₁	D_∞h
1109	NO₂	Nitrogen dioxide	²A₁	C_2v
1110	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1111	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1112	NSO	sulfinyl amidogen
1113	PO₂	Phosphorus dioxide	²A₁	C_2v
1114	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1115	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1116	SNO	Nitrogen oxide sulfide
1117	AsO₂	Aresenic dioxide	²A₁	C_2v
1118	O₃	Ozone	¹A₁	C_s
1119	O₃^-	Ozone anion	²B₁	C_2v
1120	O₃^-	Ozone anion		C_s
1121	O₃⁺	Ozone cation	²A₁	C_2v
1122	SO₂	Sulfur dioxide	¹A₁	C_2v
1123	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1124	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1125	SSO	Disulfur monoxide	¹A^'	C_s
1126	S₃	Sulfur trimer	¹A₁	C_2v
1127	S₃	Sulfur trimer
1128	S₃^-	Sulfur trimer anion	²B₁	C_2v
1129	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1130	SeO₂	Selenium dioxide	¹A₁	C_2v
1131	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1132	HCCO	ketenyl radical	²Π	C_∞v
1133	HCCO	ketenyl radical	²A^"	C_s
1134	HCNO	fulminic acid	¹Σ	C_∞v
1135	HCNO	fulminic acid	¹A^'	C_s
1136	HNCO	Isocyanic acid	¹A^'	C_s
1137	HOCN	cyanic acid	¹A^'	C_s
1138	HNCS	Isothiocyanic acid
1139	HSCN	thiocyanic acid	¹A^'	C_s
1140	HCO₂^-	formate anion	¹A₁	C_2v
1141	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1142	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1143	HCOO	formate neutral radical	²A^'	C_s
1144	HOCO	Hydrocarboxyl radical	¹A^'	cis
1145	HOCO	Hydrocarboxyl radical	¹A^'	trans
1146	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1147	HNO₂	Nitrous acid	¹A^'	C_s
1148	HNO₂⁺	nitrous acid cation	²A^'	C_s
1149	O₃H⁺	protonated ozone	¹A^'	C_s
1150	O₃H⁺	protonated ozone
1151	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1152	C₂H₂O	Oxirene	¹A₁	C_2v
1153	CH₂CO	Ketene	¹A₁	C_2v
1154	CH₂CO⁺	Ketene cation	²B₁	C_2v
1155	HCCOH	ethynol	¹A^'	C_s
1156	CH₂CS	Thioketene
1157	Be(OH)₂	Beryllium hydroxide
1158	Be(OH)₂	Beryllium hydroxide
1159	Mg(OH)₂	Magnesium dihydroxide	¹A_g	C_2h
1160	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1161	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1162	NH₂NO	Nitrosamide	¹A	C₁
1163	CH₂O₂	Dioxirane	¹A₁	C_2v
1164	H₂COO	Dioxymethyl radical	²A^'	C_s
1165	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1166	HCOOH	Formic acid	¹A^'	C_s
1167	HCOOH	Formic acid
1168	H₂O₃	Hydrogen trioxide	¹A	C₂
1169	HSSSH	trisulfane	¹A	C₂
1170	HSSSH	trisulfane	¹A^'	C_s
1171	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1172	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1173	BH₃CO	Borane carbonyl	¹A₁	C_3v
1174	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1175	CH₂CHO	Vinyloxy radical	²A^"	C_s
1176	CH₂COH⁺	ketene, protonated
1177	CH₃CO	Acetyl radical	²A^'	C_s
1178	CH₃CO^-	Acetyl anion	¹A^'	C_s
1179	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1180	CH₂NOH	formaldoxime	¹A^'	C_s
1181	CH₃NO	nitrosomethane	¹A^'	C_s
1182	CHONH₂	formamide	¹A^'	Planar
1183	CHONH₂	formamide	¹A	Non-Planar
1184	CNOH₃	1,2-oxaziridine	¹A	C₁
1185	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1186	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1187	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1188	CHSNH₂	thioformamide
1189	NHCHSH	Methanimidothioic acid
1190	CH₂OOH	CH2OOH radical	²A	C₁
1191	CH₃OO	methylperoxy radical	²A^"	C_s
1192	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1193	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1194	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1195	CH₃OO⁺	methylperoxy cation	¹A^'	CS eclipsed
1196	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1197	C₂H₄O⁺	ethylene oxide cation
1198	CH₂CHOH	ethenol	¹A^'	C_s
1199	CH₃CHO	Acetaldehyde	¹A^'	C_s
1200	CH₃CHO⁺	acetaldehyde cation
1201	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1202	C₂H₄S	Thiirane	¹A₁	C_2v
1203	CH₂CHSH	Ethenethiol
1204	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1205	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1206	NH₂CHOH⁺	Formamide, O-protonated
1207	CH₂(OH)₂	methanediol	¹A	C₂
1208	CH₃OOH	Methyl peroxide	¹A	C₁
1209	CH₃SSH	Hydrogen methyl disulfide
1210	HSCH₂SH	Methanedithiol
1211	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1212	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1213	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1214	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1215	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1216	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1217	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1218	CH₃OCH₂	methoxymethyl radical	²A	C₁
1219	NH₂CH₂OH	aminomethanol
1220	CH₃CH₂OH	Ethanol	¹A^'	C_s
1221	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1222	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1223	CH₃CH₂SH	ethanethiol	¹A	C₁
1224	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1225	CH₃SCH₃⁺	dimethyl sulfide cation
1226	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1227	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1228	H₂OCH₃OH	water methanol dimer	¹A	C₁
1229	CuF₂	Copper difluoride	²Π_g	D_∞h
1230	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1231	ZnF₂	Zinc difluoride	¹A₁	C_2v
1232	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1233	FCN	Cyanogen fluoride	¹Σ	C_∞v
1234	ClCN	chlorocyanogen	¹Σ	C_∞v
1235	BrCN	Cyanogen bromide	¹Σ	C_∞v
1236	FBO	Boron monofluoride monoxide
1237	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1238	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1239	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1240	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1241	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1242	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1243	ZnCl₂	Zinc dichloride	¹A₁	C_2v
1244	BeBr₂	Beryllium bromide
1245	CaBr₂	Calcium dibromide
1246	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1247	FCO	Carbonyl fluoride	²A^'	C_s
1248	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1249	ClCO	carbonyl monochloride	²A^'	C_s
1250	ClCO	carbonyl monochloride	²Σ	C_∞v
1251	BF₂	Boron difluoride radical	²A₁	C_2v
1252	FNO	Nitrosyl fluoride	¹A^'	C_s
1253	ClNO	Nitrosyl chloride	¹A^'	C_s
1254	FNS	Thionitrosyl fluoride	¹A^'	C_s
1255	FSN	Thiazyl fluoride	¹A^'	C_s
1256	OPCl	Phosphorus oxychloride
1257	BrNO	Nitrosyl bromide	¹A^'	C_s
1258	CF₂	Difluoromethylene	¹A₁	D_∞h
1259	CF₂	Difluoromethylene	³B₁	C_2v
1260	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1261	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1262	CFCl	chlorofluoromethylene	¹A^'	C_s
1263	SiF₂	Silicon difluoride	¹A₁	C_2v
1264	SiF₂	Silicon difluoride	³B₁	C_2v
1265	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1266	CCl₂	dichloromethylene	¹A₁	C_2v
1267	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1268	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1269	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1270	GeF₂	Germanium difluoride	¹A₁	C_2v
1271	GeCl₂	Germanium dichloride	¹A₁	C_2v
1272	CBr₂	dibromomethylene	¹A₁	C_2v
1273	CBr₂	dibromomethylene	³B₁	C_2v
1274	FOO	Dioxygen monofluoride radical	²A^"	C_s
1275	FOO⁺	Fluorine dioxide cation
1276	ClOO	chloroperoxy radical	²A^"	C_s
1277	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1278	OClO	Chlorine dioxide	²B₁	D_∞h
1279	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1280	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1281	ClSO	Sulfur chloride oxide	²A^"	C_s
1282	ClS₂	Sulfur chloride	²A^"	C_s
1283	BrOO	Bromine dioxide
1284	OBrO	Bromine dioxide radical	²B₁	C_2v
1285	NF₂	Difluoroamino radical	²B₁	C_2v
1286	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1287	PF₂	Phosphorus difluoride
1288	PF₂⁺	Phosphorus difluoride cation
1289	FClO	chlorosyl fluoride	¹A^'	C_s
1290	F₂O	Difluorine monoxide	¹A₁	C_2v
1291	ClOF	Chlorine hypofluorite	¹A^'	C_s
1292	SF₂	sulfur difluoride	¹A₁	C_2v
1293	SF₂^-	sulfur difluoride anion	²A^'	C_s
1294	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1295	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1296	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1297	SCl₂	Sulfur dichloride	¹A₁	C_2v
1298	SeF₂	Selenium difluoride
1299	BrOCl	Bromine hypochlorite	¹A^'	C_s
1300	SeCl₂	Selenium Dichloride
1301	SBr₂	Sulfur dibromide
1302	SeBr₂	Selenium dibromide
1303	BrOBr	Bromine oxide	¹A₁	C_2v
1304	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1305	F₃^-	trifluoride anion	¹Σ	C_∞v
1306	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1307	Br₃^-	tribromide anion
1308	SFCl	Sulfur chloride fluoride
1309	HCCF	Fluoroacetylene	¹Σ	C_∞v
1310	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1311	HCCCl	Chloroacetylene	¹Σ	C_∞v
1312	HCCBr	bromoacetylene	¹Σ	C_∞v
1313	HFCO	formyl fluoride	¹A^'	C_s
1314	COHCl	Formyl chloride	¹A^'	C_s
1315	COHBr	Formyl bromide	¹A^'	C_s
1316	BHF₂	Difluoroborane	¹A₁	C_2v
1317	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1318	CHCl₂	dichloromethyl radical	²B₁	C_2v
1319	CHCl₂	dichloromethyl radical	²A^'	C_s
1320	CHF₂	difluoromethyl radical	²A	C_s
1321	CHF₂⁺	difluoromethyl cation
1322	CHFCl	Chlorofluoromethyl radical
1323	CHFCl⁺	Chlorofluoromethyl cation
1324	CHCl₂⁺	dichloromethyl cation
1325	CHBr₂	dibromomethyl radical
1326	HOClO	Chlorous acid	¹A	C₁
1327	HOClO	Chlorous acid	¹A^'	C_s
1328	NHF₂	difluoramine
1329	NHCl₂	dichloroamine
1330	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1331	CH₂FCl	fluorochloromethane	¹A^'	C_s
1332	SiH₂F₂	difluorosilane
1333	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1334	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1335	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1336	CH₂Br₂	dibromomethane	¹A₁	C_2v
1337	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1338	CH₃MgBr	Methyl Magnesium Bromide
1339	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1340	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1341	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1342	C₂H₃Br	vinyl bromide	¹A^'	C_s
1343	CH₂FOH	fluoromethanol
1344	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1345	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1346	CHClCH₃	1-chloroethyl radical	²A	C₁
1347	C₂H₅F	fluoroethane	¹A^'	C_s
1348	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1349	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1350	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1351	C₄	Carbon tetramer	³Σ_g	D_∞h
1352	C₄	Carbon tetramer
1353	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1354	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1355	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1356	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1357	C₄H₄	cyclobutadiene	¹A_g	D_2h
1358	C₄H₄	cyclobutadiene	¹A_1g	D_4h
1359	C₄H₄	Tetrahedrane
1360	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1361	C₄H₆	1-Methylcyclopropene	¹A	C₁
1362	C₄H₆	Cyclobutene	¹A₁	C_2v
1363	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1364	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1365	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1366	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1367	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1368	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1369	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1370	C₄H₈	methylcyclopropane	¹A^'	C_s
1371	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1372	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1373	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1374	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1375	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1376	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1377	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1378	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1379	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1380	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1381	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1382	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1383	Li₃N	trilithium nitride	¹A^'	D_3h
1384	Li₃N	trilithium nitride	¹A₁	C_3v
1385	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1386	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1387	P₄	Phosphorus tetramer	¹A₁	T_d
1388	As₄	Arsenic tetramer	¹A₁	T_d
1389	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1390	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1391	H₂CNCN	cyanamide, methylene
1392	HNCCNH	Ethenediimine
1393	C₃H₃N	acrylonitrile	¹A^'	C_s
1394	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1395	CH₃N₃	methyl azide	¹A^'	C_s
1396	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1397	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1398	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1399	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1400	CH₅N₃	Guanidine	¹A	C₁
1401	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1402	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1403	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A	C₂
1404	H₂NCHCHNH₂	diaminoethylene
1405	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1406	CH₆N₃⁺	guanidinium	¹A₁	D₃
1407	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1408	CH₇N₃	triaminomethane
1409	C₄H₈	cyclobutane	¹A₁	D_2d
1410	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1411	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1412	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1413	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1414	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1415	N(SiH₃)₃	trisilylamine
1416	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1417	(CH₃)₃NH⁺	protonated trimethyl amine
1418	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1419	K₂O₂	dipotassium dioxide
1420	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1421	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1422	ONNO	NO dimer	¹A_g	trans C2H
1423	ONNO	NO dimer	¹A₁	cis C2V
1424	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1425	CO₃	Carbon trioxide	¹A₁	C_2v
1426	CO₃^--	carbonate	¹A₁^'	D_3h
1427	CS₃^--	Carbonotrithioate
1428	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1429	NO₃	Nitrogen trioxide	²B₂	one short, two long
1430	NO₃	Nitrogen trioxide	²B₂	one long, two short
1431	NO₃^-	nitrate anion	¹A₁^'	D_3h
1432	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1433	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1434	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1435	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1436	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1437	SO₃^--	Sulfate dianion
1438	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1439	SeO₃	selenium trioxide	¹A₁^'	D_3h
1440	SeO₃	selenium trioxide	¹A₁	C_2v
1441	S₄	Sulfur tetramer
1442	S₄	Sulfur tetramer
1443	S₄	Sulfur tetramer
1444	HCO₃^-	bicarbonate anion	¹A^'	C_s
1445	HNO₃	Nitric acid	¹A^'	C_s
1446	HSO₃	Hydroxysulfonyl radical	²A	C₁
1447	NH₂NO₂	nitramide	¹A^'	C_s
1448	C₃H₂O	Propadienal
1449	C₃H₂O	Propadienal
1450	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1451	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1452	H₂CO₃	Carbonic acid	¹A₁	C_2v
1453	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1454	H₂SO₃	Sulfurous acid	¹A^'	C_s
1455	H₂SO₃	Sulfurous acid	¹A^'	C_s
1456	C₂H₃NO	Nitrosoethylene
1457	CH₃NCO	methylisocyante
1458	HOCH₂CN	cyanomethanol
1459	CH₃COO^-	acetate anion	¹A^'	eclipsed
1460	CH₃COO^-	acetate anion		offset. at
1461	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1462	CH₃ONO	Methyl nitrite	¹A^'	C₁
1463	NH₂COOH	Carbamic acid	¹A^'	C_s
1464	NH₂COOH	Carbamic acid	¹A	C₁
1465	H₃BO₃	Boric acid	¹A^'	C_3h
1466	H₃AlO₃	Aluminum hydroxide
1467	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1468	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1469	C₃H₄O	allenol	¹A^'	C_s
1470	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1471	C₃H₄O	Methylketene	¹A^'	C_s
1472	CH₂CHCHO	Acrolein	¹A^'	C_s
1473	CH₂CHCHO	Acrolein
1474	NH₂CONH₂	Urea	¹A	C₂
1475	NH₂CONH₂	Urea	¹A^'	C_s
1476	NH₂CONH₂	Urea	¹A₁	C_2v
1477	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1478	NH₂CSNH₂	Thiourea	¹A	C₂
1479	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1480	C₂H₄O₂	1,3-dioxetane		C_2v
1481	CH₃COOH	Acetic acid	¹A^'	C_s
1482	CH₃OCHO	methyl formate	¹A^'	C_s
1483	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1484	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1485	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1486	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1487	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1488	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1489	HOCH₂OOH	hydroxy methyl peroxide	¹A	C₁
1490	CH₂C(OH)NH₂	1-amino vinyl alchohol
1491	CH₃C(OH)=NH	Ethaninidic acid
1492	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1493	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1494	CH₃CONH₂	Acetamide	¹A^'	C₁
1495	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1496	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1497	CH₃CSNH₂	Ethanethioamide
1498	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1499	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1500	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1501	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1502	C₃H₅OH	Cyclopropanol	¹A	C₁
1503	C₃H₆O	2-Propen-1-ol	¹A	C₁
1504	C₃H₆O	2-Propen-1-ol	¹A^'	C_s
1505	C₃H₆O	Acetone enol	¹A^'	C_s
1506	C₃H₆O	Oxetane	¹A₁	C_2v
1507	C₃H₆O	Propylene oxide	¹A	C₁
1508	CH₃CH₂CHO	Propanal	¹A^'	C_s
1509	CH₃COCH₃	Acetone	¹A₁	C_2v
1510	CH₃COCH₃	Acetone	¹A	C₂
1511	CH₃COCH₃	Acetone	³A^"	C_s
1512	CH₃COCH₃^-	acetone anion	²A^'	C_s
1513	C₃H₆S	Thietane	¹A^'	C_s
1514	C₃H₆S	Thiirane, methyl-	¹A	C₁
1515	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1516	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1517	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1518	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1519	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1520	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1521	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1522	HOCH₂CH₂NH₂	monoethanolamine	¹A^'	C_s
1523	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH out
1524	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1525	C₃H₇OH	1-Propanol	¹A^'	C_s
1526	C₃H₇OH	1-Propanol
1527	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1528	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1529	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1530	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1531	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1532	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1533	Li₂F₂	Lithium fluoride dimer
1534	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1535	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1536	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1537	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1538	FNO₂	Nitryl fluoride	¹A₁	C_2v
1539	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1540	ClNO₂	Nitryl chloride	¹A₁	C_2v
1541	ClONO	chlorine nitrite	¹A^'	CS cis
1542	BrONO	Bromine nitrite	¹A^'	CS trans
1543	BrONO	Bromine nitrite	¹A^'	CS cis
1544	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1545	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1546	CF₂O	Carbonic difluoride	¹A₁	C_2v
1547	CF₂O⁺	Carbonic difluoride cation
1548	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1549	CCl₂O	Phosgene	¹A₁	C_2v
1550	Cl₂CS	Thiophosgene	¹A₁	C_2v
1551	COBr₂	Carbonic dibromide	¹A₁	C_2v
1552	BF₃	Borane, trifluoro-	¹A^'	D_3h
1553	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1554	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1555	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1556	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1557	BF₃⁺	boron trifluoride cation
1558	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1559	BClF₂	Chlorodifluoroborane
1560	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1561	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1562	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1563	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1564	BCl₃⁺	Boron Trichloride cation
1565	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1566	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1567	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1568	BBr₃	Boron tribromide	¹A₁^'	D_3h
1569	ClO₃^-	chlorate anion	¹A₁	C_3v
1570	CF₃	Trifluoromethyl radical	²A₁	C_3v
1571	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1572	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1573	CF₂Cl	difluorochloromethyl radical
1574	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1575	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1576	CFCl₂	dichlorofluoromethyl radical
1577	CCl₃	Trichloromethyl radical	²A₁	C₃
1578	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1579	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1580	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1581	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1582	CBr₃	tribromomethyl radical
1583	FOOF	Perfluoroperoxide	¹A	C₂
1584	ClO₂F	Chloryl fluoride	¹A^'	C_s
1585	F₂SO	Thionyl Fluoride	¹A^'	C_s
1586	ClOOCl	Dichlorine dioxide	¹A	C₂
1587	FSSF	Difluorodisulfane	¹A	C₂
1588	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1589	SOCl₂	thionyl chloride	¹A^'	C_s
1590	SSCl₂	Thiothionyl chloride
1591	SeOCl₂	selenium oxychloride	¹A^'	C_s
1592	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1593	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1594	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1595	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1596	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1597	NCl₃	nitrogen trichloride	¹A₁	C_3v
1598	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1599	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1600	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1601	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1602	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1603	ClSSCl	Disulfur dichloride	¹A	C₂
1604	SF₃	Sulfur trifluoride	²A^'	C_s
1605	SF₃	Sulfur trifluoride	²B₁	C_2v
1606	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1607	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1608	BrF₃	Bromine trifluoride	¹A₁	C_2v
1609	HClO₃	Chloric Acid	¹A^'	C_s
1610	HClO₃	Chloric Acid	¹A	C₁
1611	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1612	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1613	SiHF₃	trifluorosilane
1614	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1615	CDCl₃	trichloromethane-d	¹A₁	C_3v
1616	CHCl₃	Chloroform	¹A₁	C_3v
1617	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1618	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1619	CHFClBr	fluorochlorobromomethane	¹A	C₁
1620	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1621	CHBr₂F	dibromofluoromethane
1622	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1623	CHBr₃	bromoform	¹A₁	C_3v
1624	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1625	AsF₃H⁺	Arsenic trifluoride, protonated
1626	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1627	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1628	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1629	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1630	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1631	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1632	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1633	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1634	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1635	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1636	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1637	CH₃COF	Acetyl fluoride	¹A^'	NULL
1638	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1639	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1640	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1641	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1642	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1643	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1644	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1645	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1646	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1647	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1648	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1649	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1650	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1651	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1652	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1653	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1654	CH₂CHCH₂F	Allyl Fluoride
1655	CH₂CHCH₂F	Allyl Fluoride
1656	CH₃CHCHF	trans-1-Fluoro-1-propene
1657	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1658	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1659	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1660	CH₂FCH₂OH	2-fluoroethanol
1661	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1662	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1663	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1664	CH₂FCH₂CH₃	1-Fluoropropane
1665	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1666	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1667	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1668	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1669	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1670	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1671	B₅H₉	pentaborane9
1672	C₅H₄	pentatetraene
1673	C₅H₅	cyclopentadienyl radical	²E₁^"	D_5h
1674	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1675	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1676	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1677	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1678	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1679	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1680	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1681	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1682	C₅H₆	Propellane	¹A₁	D_3h
1683	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1684	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1685	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1686	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1687	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1688	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1689	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1690	C₅H₈	1,4-Pentadiene	¹A	C₂
1691	C₅H₈	1-pentyne	¹A^'	C_s
1692	C₅H₈	2,3-Pentadiene	¹A	C₁
1693	C₅H₈	Bicyclo[1.1.1]pentane
1694	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1695	C₅H₈	Cyclopentene	¹A^'	C_s
1696	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1697	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1698	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1699	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1700	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1701	C₅H₁₀	Cyclopentane	¹A	C₁
1702	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1703	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1704	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1705	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1706	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1707	C₅H₁₂	Pentane	¹A₁	C_2v
1708	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1709	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1710	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1711	C₃H₂N₂	Malononitrile	¹A₁	C_s
1712	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1713	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1714	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1715	C₄H₄N	pyrrolide radical	²A₂	C_2v
1716	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1717	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1718	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1719	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1720	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1721	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1722	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1723	C₄H₅N	2H-pyrrole	¹A^'	C_s
1724	C₄H₅N	3H-pyrrole	¹A^'	C_s
1725	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1726	C₄H₅N	Pyrrole	¹A₁	C_2v
1727	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1728	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1729	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1730	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1731	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1732	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1733	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1734	C₅H₈	Spiropentane	¹A₁	D_2d
1735	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1736	C₄H₉N	Pyrrolidine	¹A^'	C_s
1737	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1738	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1739	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1740	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1741	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1742	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1743	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1744	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1745	C₃O₂	Carbon suboxide	¹A₁	C_2v
1746	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1747	B₂O₃	diboron trioxide
1748	B₂O₃	diboron trioxide
1749	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1750	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1751	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1752	CaCO₃	Calcium Carbonate	¹A^'	C_s
1753	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1754	PO₄^---	phosphate	¹A₁	T_d
1755	SO₄^--	sulfate	¹A₁	T_d
1756	HOONO₂	peroxy nitric acid	¹A	C₁
1757	HSO₄^-	bisulfate anion	¹A^'	C_s
1758	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1759	CHOCOOH	oxo acetic acid	¹A^'	C_s
1760	CHOOCHO	diformyl ether
1761	H₂SO₄	Sulfuric acid	¹A	C₁
1762	H₂SeO₄	Selenic acid	¹A	C₂
1763	C₃H₃NO	Isoxazole	¹A^'	C_s
1764	C₃H₃NO	Oxazole	¹A^'	C_s
1765	C₃H₃NS	Thiazole
1766	CH₃C(O)OO	acetyl peroxy radical	¹A^'	C_s
1767	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1768	H₃PO₄	Phosphoric Acid	¹A	C₃
1769	C₄H₄O	Furan	¹A₁	C₂
1770	C₄H₄O⁺	Furan cation	¹A₁	C₂
1771	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1772	C₄H₄S	Thiophene	¹A₁	C_2v
1773	C₄H₄Se	selenophene
1774	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1775	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1776	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1777	C₃H₄O₂	propanedial	¹A	C₁
1778	C₃H₄O₂	propenalol	¹A^'	C_s
1779	HOCHCCHOH	allenediol	¹A	C₂
1780	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1781	C₂H₄O₃	trioxolane124	¹A	C₂
1782	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1783	HOCH₂COOH	Hydroxyacetic acid	¹A	C₁
1784	CH₂CHCONH₂	Acrylamide	¹A	C_s
1785	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1786	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1787	H₂NCH₂COOH	Glycine	¹A^'	C_s
1788	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1789	C₄H₆O	cis-2-butenal	¹A	C_s
1790	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1791	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1792	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1793	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1794	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1795	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1796	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1797	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1798	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1799	CH₂CHSCHCH₂	Divinyl sulfide
1800	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1801	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1802	C₃H₆O₂	1,3-Dioxolane	¹A^'	C_s
1803	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1804	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1805	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1806	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1807	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1808	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1809	C₃H₇NO	dimethylformamide	¹A^'	C_s
1810	C₃H₇NO	dimethylformamide	¹A	C₁
1811	C₃H₇NO	Propanamide	¹A^'	C₁
1812	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1813	C₄H₈O	Cyclobutanol	¹A^'	C₁
1814	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1815	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1816	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1817	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1818	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1819	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1820	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1821	C₃H₈O₂	1,3-Propanediol	¹A	C₁
1822	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1823	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1824	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1825	C₃H₈O₂	Propylene glycol	¹A	C₁
1826	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1827	C₄H₁₀O	1-Butanol	¹A^'	C_s
1828	C₄H₁₀O	1-Butanol	¹A	C₁
1829	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1830	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1831	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1832	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1833	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1834	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1835	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1836	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1837	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1838	C₄H₉SH	1-Butanethiol
1839	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1840	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1841	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1842	FNO₃	Fluorine nitrate	¹A^'	C_s
1843	ClONO₂	Chlorine nitrate	¹A^'	C_s
1844	BrONO₂	Bromine nitrate	¹A^'	C_s
1845	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1846	ClO₄^-	perchlorate anion	¹A₁	T_d
1847	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1848	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1849	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1850	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1851	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1852	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1853	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1854	CF₄	Carbon tetrafluoride	¹A₁	T_d
1855	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1856	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1857	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1858	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1859	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1860	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1861	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1862	CCl₄	Carbon tetrachloride	¹A₁	T_d
1863	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1864	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1865	CBrCl₂F	bromodichlorofluoromethane
1866	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1867	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1868	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1869	CBr₂ClF	dibromochlorofluoromethane
1870	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1871	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1872	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1873	CBr₄	Carbon tetrabromide	¹A₁	T_d
1874	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1875	GeBr₄	Germanium tetrabromide
1876	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1877	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1878	SeF₄	Selenium tetrafluoride
1879	SCl₄	Sulfur tetrachloride
1880	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1881	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1882	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1883	CHBrCF₂	1-Bromo-2,2-difluoroethylene	¹A^'	C_s
1884	HClO₄	perchloric acid	¹A	C_s
1885	HSO₃F	Fluorosulfonic acid	¹A	C₁
1886	CF₃OH	trifluoromethanol	¹A^'	C_s
1887	CH₂ClCCCl	1,3-dichloropropyne
1888	CHCl₂CCH	3,3-dichloropropyne
1889	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1890	CHCl₂CHO	dichloroacetaldehyde
1891	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1892	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1893	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1894	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1895	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	¹A^'	C_s
1896	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1897	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1898	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1899	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1900	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1901	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1902	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1903	CH₂FCH₂CH₂F	1,3-difluoropropane
1904	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1905	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1906	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1907	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1908	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1909	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1910	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1911	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1912	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1913	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1914	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1915	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1916	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1917	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1918	C₂H₂N₂O	Furazan
1919	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1920	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1921	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1922	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1923	C₆H₄	Benzyne	¹A₁	C_2v
1924	C₆H₅	phenyl	²A₁	C_2v
1925	C₆H₅^-	phenyl anion	¹A₁	C_2v
1926	C₆H₆	Prismane
1927	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1928	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1929	C₆H₆	2,4-Hexadiyne	¹A_1G	D_3d
1930	C₆H₆	Benzene	¹A_1g	D_6h
1931	C₆H₆	Benzvalene	¹A₁	C_2v
1932	C₆H₆	Dewar Benzene
1933	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1934	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1935	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1936	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1937	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1938	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1939	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1940	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1941	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1942	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1943	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1944	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1945	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1946	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1947	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1948	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1949	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1950	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1951	C₆H₁₀	1-Hexyne	¹A^'	C_s
1952	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1953	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1954	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1955	C₆H₁₀	2-Hexyne	¹A^'	C₁
1956	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1957	C₆H₁₀	cyclohexene	¹A	C₂
1958	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1959	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1960	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1961	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1962	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1963	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1964	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1965	C₆H₁₂	(E)-2-Hexene	¹A^'	C_s
1966	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1967	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1968	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1969	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1970	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1971	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1972	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1973	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1974	C₆H₁₂	3-methylenepentane	¹A	C₁
1975	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1976	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A	C₁
1977	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1978	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1979	C₆H₁₂	Cyclohexane	¹A	twist boat
1980	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1981	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1982	C₆H₁₂	hex-1-ene	¹A^'	C_s
1983	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1984	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1985	C₆H₁₄	Hexane	¹A_g	C_2h
1986	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1987	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1988	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1989	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1990	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1991	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1992	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1993	CH₃N₅	5-Aminotetrazole	¹A	C₁
1994	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1995	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1996	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1997	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1998	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1999	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
2000	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
2001	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
2002	C₅H₅N	Pyridine	¹A₁	C_2v
2003	B₃N₃H₆	borazine	¹A₁^'	D_3h
2004	C₆H₆	Fulvene	¹A₁	C_2v
2005	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
2006	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
2007	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
2008	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
2009	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
2010	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
2011	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
2012	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
2013	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
2014	C₅H₉N	Pentanenitrile	¹A^'	C_s
2015	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
2016	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
2017	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
2018	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
2019	C₅H₁₁N	Piperidine	¹A^'	NH axial
2020	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
2021	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
2022	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
2023	C₂O₄^--	oxalate anion	¹A_g	D_2h
2024	C₂O₄^--	oxalate anion	¹A₁	D_2d
2025	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
2026	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
2027	C₃H₂O₃	vinylene carbonate
2028	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
2029	C₂H₃NO₃	Oxamic acid	¹A^'	H out
2030	C₂H₃NO₃	Oxamic acid	¹A^'	H in
2031	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
2032	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
2033	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
2034	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
2035	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
2036	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
2037	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
2038	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
2039	C₄H₅NO	3-Methylisoxazole	¹A	C₁
2040	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
2041	C₄H₅NS	4-Methylthiazole	¹A	C₁
2042	C₅H₆O	2H-Pyran
2043	C₅H₆O	2-methylfuran	¹A	C₁
2044	C₅H₆O	2-methylfuran	¹A^'	C_s
2045	C₅H₆O	3-Methylfuran	¹A^'	C_s
2046	C₅H₆O	Pentadienal
2047	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
2048	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
2049	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
2050	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
2051	C₄H₆O₂	2,3-Butanedione	¹A	C₂
2052	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
2053	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
2054	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
2055	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
2056	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
2057	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
2058	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
2059	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
2060	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
2061	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
2062	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
2063	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
2064	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_G	C_i
2065	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
2066	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
2067	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
2068	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
2069	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
2070	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
2071	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
2072	C₄H₇NO	Methacrylamide	¹A	C₁
2073	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
2074	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
2075	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
2076	C₃H₇ONO	Propyl nitrite	¹A	C₁
2077	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
2078	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
2079	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
2080	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2081	NH₂COOC₂H₅	Urethane	¹A	C₁
2082	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2083	C₅H₈O	Cyclopentanone	¹A	C₂
2084	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2085	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2086	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2087	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2088	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2089	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2090	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2091	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2092	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2093	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2094	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2095	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2096	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2097	C₄H₉NO	Butanamide	¹A	C₁
2098	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2099	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
2100	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2101	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2102	C₅H₁₀O	2-Pentanone	¹A^'	C_s
2103	C₅H₁₀O	2-Pentanone	¹A	C₁
2104	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2105	C₅H₁₀O	Cyclopentanol	¹A	C₁
2106	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2107	C₅H₁₀O	Pentanal	¹A^'	C₁
2108	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2109	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2110	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2111	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2112	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2113	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2114	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2115	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2116	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2117	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2118	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2119	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2120	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2121	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2122	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2123	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2124	C₅H₁₂O	2-Pentanol	¹A	C₁
2125	C₅H₁₂O	3-Pentanol	¹A	C₁
2126	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2127	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2128	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2129	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2130	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2131	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2132	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2133	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2134	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2135	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2136	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2137	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2138	C₄F₂	difluorobutadiyne
2139	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2140	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2141	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
2142	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2143	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
2144	B₂F₄	Diboron tetrafluoride	¹A	D₂
2145	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2146	B₂Cl₄	Diboron tetrachloride	¹A	C₁
2147	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2148	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
2149	C₂ClF₃	Ethene, chlorotrifluoro-
2150	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2151	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2152	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2153	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2154	C₂Br₄	tetrabromoethene
2155	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2156	SiF₅^-	silicon pentafluoride anion
2157	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2158	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2159	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2160	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2161	SF₅	Sulfur pentafluoride	²A₁	C_4v
2162	SF₅	Sulfur pentafluoride	²A^'	C_s
2163	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2164	BrF₅	bromine pentafluoride	¹A₁	C_4v
2165	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2166	ClF₅	chlorinepentafluoride	¹A₁^'	D_3h
2167	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2168	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2169	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2170	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2171	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2172	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2173	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2174	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2175	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2176	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2177	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2178	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2179	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2180	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2181	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2182	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2183	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2184	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2185	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2186	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2187	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2188	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2189	C₄H₈O₂	Butanoic acid	¹A	C₁
2190	C₆H₅CH₂	benzyl radical	²B₁	C_s
2191	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2192	C₇H₇	cycloheptatrienyl radical	²A^"	C_s
2193	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2194	C₆H₅CH₃	toluene	¹A^'	C_s
2195	C₇H₈	Norbornadiene	¹A₁	C_2v
2196	C₇H₁₂	Norbornane	¹A₁	C_2v
2197	C₇H₁₄	cycloheptane	¹A	C₂
2198	C₇H₁₆	2-methylhexane	¹A	C₁
2199	C₇H₁₆	3-methylhexane	¹A	C₁
2200	C₇H₁₆	heptane	¹A₁	C_2v
2201	CH(CN)₃	tricyanomethane
2202	HN=C=C(CN)₂	Dicyanoketenimine
2203	C₆H₇N	2-Methylpyridine	¹A^'	C_s
2204	C₆H₅NH₂	aniline	¹A^'	C_s
2205	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
2206	C₆H₁₃N	cyclohexanamine	¹A	C₁
2207	C₆H₁₅N	triethylamine	¹A	C₃
2208	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
2209	N₂O₅	Dinitrogen pentoxide		C₂
2210	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2211	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2212	C₅H₄O₂	furfural	¹A^'	OCCO cis
2213	C₅H₄O₂	furfural	¹A^'	OCCO trans
2214	C₆H₅O	phenoxy radical	²B₁	C_2v
2215	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
2216	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
2217	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
2218	C₅H₅NO	2-Pyridinol	¹A^'	C_s
2219	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
2220	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
2221	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
2222	C₅H₅NO	3-Pyridinol	¹A^'	C_s
2223	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
2224	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
2225	C₅H₅NO	4-Pyridinol	¹A^'	C_s
2226	C₆H₅OH	phenol	¹A^'	C_s
2227	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
2228	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2229	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2230	C₇H₁₀	Norbornene
2231	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2232	C₆H₁₂O	Oxepane
2233	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2234	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2235	F₂CCCF₂	tetrafluoroallene
2236	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2237	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2238	CF₃COCl	trifluoroacetyl chloride	¹A^'	C_s
2239	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2240	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2241	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2242	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2243	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2244	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2245	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	¹A	C₁
2246	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	¹A^'	C_s
2247	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2248	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2249	C₆H₅Br	bromobenzene	¹A₁	C_2v
2250	C₈H₆	Calicene	¹A₁	C_2v
2251	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2252	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2253	C₈H₆	Pentalene	¹A_g	C_2h
2254	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2255	C₈H₈	cubane	¹A_1G	O_h
2256	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2257	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2258	CH₃C₆H₄CH₃	meta-xylene	¹A^'	C_s
2259	CH₃C₆H₄CH₃	paraxylene	¹A_g	C_2h
2260	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2261	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2262	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2263	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D₃
2264	C₈H₁₈	Octane	¹A_G	C_2h
2265	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2266	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2267	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2268	S₄N₄	Tetrasulfur tetranitride
2269	S₈	Octasulfur	¹A₁	D_4d
2270	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2271	C₄H₄N₂O₂	Uracil	¹A^'	C_s
2272	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2273	C₆H₅OCH₃	Anisole	¹A^'	C_s
2274	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2275	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2276	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2277	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2278	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2279	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2280	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2281	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	¹A^'	C_s
2282	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2283	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2284	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2285	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2286	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2287	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2288	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2289	C₆H₄Cl₂	1,4-dichlorobenzene
2290	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2291	C₉H₈	Indene	¹A^'	C_s
2292	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2293	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2294	C₉H₂₀	Nonane	¹A₁	C_2v
2295	C(CN)₄	tetracyanomethane	¹A₁	T_d
2296	C₅H₄N₄	purine	¹A	C_s
2297	C₈H₇N	Indole	¹A^'	C_s
2298	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2299	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2300	C₆H₅COOH	benzoic acid	¹A^'	C_s
2301	CH₃COC₆H₅	acetophenone	¹A	C₁
2302	CH₃COC₆H₅	acetophenone	¹A^'	C_s
2303	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2304	C₃F₆	hexafluoropropene
2305	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2306	C₈H₁₈O	1-Octanol
2307	C₁₀H₈	Azulene	¹A₁	C_2v
2308	C₁₀H₈	Azulene	¹A^'	C_s
2309	C₁₀H₈	naphthalene	¹A_g	D_2h
2310	C₁₀H₁₀	bullvalene
2311	C₁₀H₁₆	adamantane	¹A₁	T_d
2312	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2313	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
2314	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2315	C₄F₆	perfluorobutadiene	¹A	C₂
2316	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2317	C₃F₈	perfluoropropane	¹A₁	C_2v
2318	Fe(C₅H₅)₂	ferrocene	¹A₁^'	D_5h
2319	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2320	C₁₂H₈	Acenaphthylene	¹A₁	C_2v
2321	C₁₂H₈	biphenylene	¹A_g	D_2h
2322	C₁₂H₁₀	biphenyl	¹A	D₂
2323	C₁₂H₁₀	Heptalene	¹A	C₂
2324	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2325	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2326	S₂F₁₀	disulphur decafluoride
2327	C₁₃H₁₀	Fluorene
2328	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2329	C₁₄H₁₀	Phenanthrene	¹A₁	C_2v
2330	C₁₄H₁₄	Bibenzyl	¹A	C₂
2331	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2332	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2333	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2334	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2335	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2336	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

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