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

List of which calculations are completed at wB97X-D /6-311G**

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	TiH	Titanium monohydride	⁴Φ	C_∞v
61	ZnH	Zinc monohydride	²Σ	C_∞v
62	ZnH⁺	Zinc, protonated
63	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
64	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
65	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
66	BeH₂⁺	Beryllium dihydride cation
67	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
68	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
69	CaH₂	Calcium Hydride	¹A₁	C_2v
70	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
71	ZnH₂	Zinc hydride	¹A₁	C_2v
72	B	Boron atom	²P	K_h
73	B	Boron atom	⁴P	K_h
74	B^-	Boron atom anion	³P	K_h
75	B^-	Boron atom anion	¹D	K_h
76	B⁺	Boron atom cation	¹S	K_h
77	Al	Aluminum atom	²P	K_h
78	Al^-	Aluminum atom anion	³P	K_h
79	Al^-	Aluminum atom anion	¹D	K_h
80	Al⁺	Aluminum atom cation	¹S	K_h
81	Sc	Scandium atom	²D	K_h
82	Sc	Scandium atom	⁴F	K_h
83	Sc⁺	Scandium cation	³D	K_h
84	Ga	Gallium atom	²P
85	Ga^-	Gallium atom anion	³P	O_h
86	Ga⁺	Gallium atom cation	¹S
87	BH	Boron monohydride	¹Σ	C_∞v
88	BH	Boron monohydride	³Π	C_∞v
89	BH^-	boron monohydride anion	²Π	C_∞v
90	BH^-	boron monohydride anion	⁴Σ	C_∞v
91	BH⁺	boron monohydride cation	²Σ	C_∞v
92	AlH	aluminum monohydride	¹Σ	C_∞v
93	AlH^-	aluminum monohydride anion	²Π	C_∞v
94	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
95	ScH	Scandium monohydride	¹Σ	C_∞v
96	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
97	GaH	Gallium monohydride	¹Σ	C_∞v
98	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
99	BH₂	boron dihydride	²A₁	C_2v
100	BH₂^-	boron dihydride anion	³B₁	C_2v
101	BH₂^-	boron dihydride anion	¹A₁	C_2v
102	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
103	AlH₂	aluminum dihydride	²A₁	C_2v
104	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
105	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
106	BH₃	boron trihydride	¹A₁^'	D_3h
107	BH₃^-	boron trihydride anion	²A₂^"	D_3h
108	BH₃^-	boron trihydride anion	²A₁	C_3v
109	BH₃⁺	boron trihydride cation	²E^'	D_3h
110	BH₃⁺	boron trihydride cation	²B₂	C_2v
111	BH₃⁺	boron trihydride cation		C_2v
112	AlH₃	aluminum trihydride	¹A₁^'	D_3h
113	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
114	AlH₃^-	aluminum trihydride anion		C_3v
115	AlH₃⁺	aluminum trihydride cation	²E	D_3h
116	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
117	GaH₃	Gallium trihydride	¹A₁^'	D_3h
118	BH₄	borohydride	²B₂	C_2v
119	BH₄^-	borohydride anion	¹A₁	T_d
120	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
121	C	Carbon atom	³P₀	K_h
122	C	Carbon atom	³P₁	K_h
123	C^-	Carbon atom anion	⁴S	K_h
124	C^-	Carbon atom anion	²D	K_h
125	C⁺	Carbon atom cation	²P	K_h
126	Si	Silicon atom	³P	K_h
127	Si	Silicon atom	¹S	K_h
128	Si^-	Silicon atom anion	⁴S	K_h
129	Si⁺	Silicon atom cation	²P	K_h
130	Ti	Titanium atom	³F	K_h
131	Ti^-	Titanium atom anion	⁴F	K_h
132	Ti⁺	Titanium atom cation	²D	K_h
133	Ge	Germanium atom	³P	K_h
134	Ge^-	Germanium anion	⁴S	K_h
135	Ge⁺	Germanium cation	²P	K_h
136	CH	Methylidyne	²Π_1/2	C_∞v
137	CH	Methylidyne	⁴Σ^-	C_∞v
138	CH^-	methylidyne anion	³Σ	C_∞v
139	CH⁺	Methylidyne cation	¹Σ	C_∞v
140	SiH	Silylidyne	²Π	C_∞v
141	SiH^-	silicon monohydride anion	³Σ	C_∞v
142	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
143	GeH	germylidene	²Π	C_∞v
144	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
145	CH₂	Methylene	³B₁	C_2v
146	CH₂	Methylene	³Σ_G	D_∞h
147	CH₂	Methylene	¹A₁	C_2v
148	CH₂^-	methylene anion	²B₁	C_2v
149	CH₂⁺	methylene cation	²A₁	C_2v
150	CH₂⁺	methylene cation	²Π	D_∞h
151	SiH₂	silicon dihydride	¹A₁	C_2v
152	SiH₂	silicon dihydride	³B₁	C_2v
153	SiH₂^-	silicon dihydride anion	²B₁	C_2v
154	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
155	GeH₂	germylene	¹A₁	C_2v
156	GeH₂^-	germylene anion	²B₁	C_2v
157	CH₃	Methyl radical	²A₁	D_3h
158	CH₃^-	methyl anion	¹A₁	C_3v
159	CH₃⁺	methyl cation	¹A₁^'	D_3h
160	SiH₃	Silyl radical	²A₁	C_3v
161	SiH₃^-	Silyl anion	¹A₁	C_3v
162	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
163	GeH₃	Germyl radical	²A₁	C_3v
164	GeH₃⁺	germyl cation	¹A₁^'	D_3h
165	CD₄	methane-d4	¹A₁	T_d
166	CH₂D₂	methane-d2	¹A₁	C_2v
167	CH₃D	methane-d	¹A₁	C_3v
168	CH₄	Methane	¹A₁	T_d
169	CH₄^-	Methane anion	²A₁	T_d
170	CH₄^-	Methane anion	²A₁	C_3v
171	CH₄⁺	Methane cation	²B₁	C_2v
172	CH₄⁺	Methane cation	²T₂	T_d
173	CH₄⁺	Methane cation	²B₂	D_2d
174	CHD₃	methane-d3	¹A₁	C_3v
175	SiH₂D₂	silane-d2
176	SiH₄	Silane	¹A₁	T_d
177	SiH₄⁺	Silane cation	²B₁	C_2v
178	GeH₄	Germane	¹A₁	T_d
179	SiH₅⁺	Silane, protonated
180	N	Nitrogen atom	⁴S	K_h
181	N	Nitrogen atom	²D	K_h
182	N^-	Nitrogen atom anion	³S	K_h
183	N⁺	Nitrogen atom cation	³P	K_h
184	P	Phosphorus atom	⁴S	K_h
185	P^-	Phosphorus atom anion	³P	K_h
186	P⁺	Phosphorus atom cation	³P	K_h
187	V	Vanadium atom	⁴F	K_h
188	V⁺	Vanadium atom cation	⁵D	K_h
189	As	Arsenic atomic	⁴S	K_h
190	As^-	Arsenic anion	³P	K_h
191	As⁺	Arsenic cation	³P	K_h
192	NH	Imidogen	³Σ^-	C_∞v
193	NH	Imidogen	¹Σ⁺	C_∞v
194	NH^-	Imidogen anion	²Π	C_∞v
195	NH⁺	imidogen cation	²Π	C_∞v
196	PH	phosphorus monohydride	³Σ^-	C_∞v
197	PH	phosphorus monohydride	¹Δ	C_∞v
198	PH	phosphorus monohydride	¹Σ⁺	C_∞v
199	PH^-	phosphorus monohydride anion	²Π	C_∞v
200	PH⁺	phosphorus monohydride cation	²Π	C_∞v
201	AsH	Arsenic monohydride	³Σ	C_∞v
202	AsH	Arsenic monohydride	¹Σ	C_∞v
203	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
204	ND₂	Amidogen-d2	²B₁	C_2v
205	NH₂	Amino radical	²B₁	C_2v
206	NH₂^-	amino anion	¹A₁	C_2v
207	NH₂⁺	Amino cation	³B₁	C_2v
208	NH₂⁺	Amino cation	¹A₁	C_2v
209	PH₂	Phosphino radical	²B₁	C_2v
210	PH₂^-	Phosphino anion	¹A₁	C_2v
211	PH₂⁺	Phosphino cation	¹A₁	C_2v
212	AsH₂	Arsenic dihydride	²A₁	C_2v
213	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
214	ND₃	Ammonia-d3	¹A₁	C_3v
215	NH₃	Ammonia	¹A₁	C_3v
216	NH₃^-	Ammonia anion	²A₁	C_3v
217	NH₃⁺	ammonia cation	²A₂^"	D_3h
218	PH₃	Phosphine	¹A₁	C_3v
219	PH₃⁺	Phosphine cation	²A₁	C_3v
220	AsH₃	Arsine	¹A₁	C_3v
221	AsH₃⁺	Arsine cation	²A₁	C_3v
222	AsH₄⁺	Arsonium
223	NH₄	Ammonium radical
224	NH₄⁺	ammonium cation	¹A₁	T_d
225	PH₄	Phosphoranyl radical
226	PH₄⁺	phosphonium cation
227	O	Oxygen atom	³S	K_h
228	O^-	Oxygen atom anion	²P	K_h
229	O⁺	Oxygen atom cation	⁴S	K_h
230	S	Sulfur atom	³P	K_h
231	S	Sulfur atom
232	S^-	Sulfur atom anion	²P	K_h
233	S⁺	Sulfur atom cation	⁴S	K_h
234	Se	Selenium atom	³P	K_h
235	Se^-	Selenium atom anion	²P	K_h
236	Se⁺	Selenium atom cation	⁴S	K_h
237	DO	Hydroxyl-d	²Π	C_∞v
238	OH	Hydroxyl radical	²Π	C_∞v
239	OH^-	hydroxide anion	¹Σ	C_∞v
240	OH⁺	hydoxyl cation	³Σ	C_∞v
241	OH⁺	hydoxyl cation	³Π	C_∞v
242	OH⁺	hydoxyl cation	¹Σ	C_∞v
243	DS	Mercapto-d	²Π	C_∞v
244	HS	Mercapto radical	²Π	C_∞v
245	HS^-	mercapto anion	¹Σ	C_∞v
246	HS⁺	sulfur monohydride cation	³Σ	C_∞v
247	HS⁺	sulfur monohydride cation	¹Π	C_∞v
248	CrH	Chromium hydride	⁶Σ	C_∞v
249	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
250	HSe	Selenium monohydride	²Π	C_∞v
251	HSe^-	selenium monohydride anion	¹Σ	C_∞v
252	HSe⁺	selenium monohydride cation	³Σ	C_∞v
253	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
254	D₂O	Deuterium oxide	¹A₁	C_2v
255	H₂O	Water	¹A₁	C_2v
256	H₂O^-	water anion	²A₁	C_2v
257	H₂O^-	water anion	²A^'	C_s
258	H₂O⁺	water cation	²B₁	C_2v
259	HDO	Water-d1	¹A₁	C_2v
260	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
261	H₂S	Hydrogen sulfide	¹A₁	C_2v
262	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
263	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
264	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
265	H₂Se	Hydrogen selenide	¹A₁	C_2v
266	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
267	H₃O⁺	hydronium cation	¹A₁	C_3v
268	H₃S⁺	Sulfonium cation	¹A₁	C_3v
269	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
270	F	Fluorine atom	²P	K_h
271	F^-	Fluorine atom anion	¹S	K_h
272	F⁺	Fluorine atom cation	³S	K_h
273	F⁺	Fluorine atom cation	¹D	K_h
274	Cl	Chlorine atom	²P	K_h
275	Cl^-	Chlorine atom anion	¹S	K_h
276	Cl^-	Chlorine atom anion		K_h
277	Cl⁺	Chlorine atom cation	³P	K_h
278	Cl⁺	Chlorine atom cation	¹D	K_h
279	Br	Bromine atom	²P	K_h
280	Br^-	Bromine atom anion	¹S	K_h
281	Br⁺	Bromine atom cation	³P	K_h
282	DF	Hydrofluoric acid-d	¹Σ	C_∞v
283	HF	Hydrogen fluoride	¹Σ	C_∞v
284	HF^-	hydrogen fluoride anion	²Σ	C_∞v
285	HF⁺	hydrogen fluoride cation	²Π	C_∞v
286	DCl	Hydrochloric acid-d	¹Σ	C_∞v
287	HCl	Hydrogen chloride	¹Σ	C_∞v
288	HCl^-	hydrogen chloride anion	²Σ	C_∞v
289	HCl⁺	hydrogen chloride cation	²Π	C_∞v
290	HBr	hydrogen bromide	¹Σ	C_∞v
291	HBr^-	hydrogen bromide anion	²Σ	C_∞v
292	HBr⁺	hydrogen bromide cation	²Π	C_∞v
293	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
294	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
295	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
296	Ne	Neon atom	¹S	K_h
297	Ne	Neon atom
298	Ne^-	Neon atom anion	²S	K_h
299	Ne⁺	Neon atom cation	²P	K_h
300	Ar	Argon atom	¹S	K_h
301	Ar^-	Argon atom anion	²S	K_h
302	Ar⁺	Argon atom cation	²P	K_h
303	Fe	Iron atom	⁵D	K_h
304	Kr	Krypton atom	¹S	K_h
305	Kr⁺	Krypton cation	²P	K_h
306	HeLi⁺	Helium Lithium cation
307	NeH	neon hydrogen	²Σ	C_∞v
308	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
309	ArH⁺	Argon hydride cation	¹Σ	C_∞v
310	KrH⁺	Protonated Krypton	¹Σ	C_∞v
311	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
312	Li₂	Lithium diatomic	¹Σ_g	D_∞v
313	Li₂	Lithium diatomic	³Σ_u	D_∞v
314	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
315	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
316	NaLi	lithium sodium	¹Σ	C_∞v
317	NaLi^-	lithium sodium anion	²Σ	C_∞v
318	NaLi⁺	lithium sodium cation	²Σ	C_∞v
319	LiK	Lithium Potassium	¹Σ	C_∞v
320	Na₂	Sodium diatomic	¹Σ_g	D_∞h
321	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
322	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
323	NaK	Sodium Potassium	¹Σ	C_∞v
324	NaK⁺	Sodium Potassium diatomic cation		1
325	K₂	Potassium diatomic	¹Σ_g	D_∞h
326	Cu₂	Copper diatomic	¹Σ_g	D_∞h
327	LiBe	Lithium Beryllium	²Σ	C_∞v
328	LiMg	Lithium magnesium	²Σ	C_∞v
329	NaBe	Sodium Beryllium	²Σ	C_∞v
330	NaMg	Sodium Magnesium	²Σ	C_∞v
331	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
332	Be₂	Beryllium diatomic	³Π_g	D_∞h
333	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
334	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
335	BeMg	Beryllium Magnesium	¹Σ	C_∞v
336	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
337	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
338	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
339	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
340	LiB	Lithium boride	³Π	C_∞v
341	LiAl	Lithium Aluminum
342	NaAl	Sodium aluminum	¹Σ	C_∞v
343	BeB	Beryllium monoboride	²Π	C_∞v
344	B₂	Boron diatomic	³Σ_g	D_∞h
345	B₂	Boron diatomic	¹Σ_g	D_∞h
346	B₂	Boron diatomic	⁵Σ_u	D_∞h
347	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
348	B₂⁺	Boron diatomic cation	²Π	D_∞h
349	BAl	Boron Aluminum	³Σ	C_∞v
350	Al₂	Aluminum diatomic	³Σ_g	D_∞h
351	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
352	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
353	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
354	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
355	BGa	Boron Gallium	³Σ	C_∞v
356	AlGa	Aluminum Gallium	³Σ	C_∞v
357	AlGa	Aluminum Gallium	¹Σ	C_∞v
358	Ga₂	Gallium diatomic	³P_iu
359	HBBH	Diborane(2)	³Σ_G	D_∞h
360	LiBH₄	Lithium borohydride	¹A₁	C_3v
361	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
362	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
363	B₂H₆	Diborane	¹A_g	D_2h
364	B₂H₆⁺	Diborane cation
365	Al₂H₆	dialane	¹A_G	D_2h
366	Ga₂H₆	digallane	¹A_G	D_2h
367	LiC	Lithium Carbide	⁴Σ	C_∞v
368	BeC	Beryllium Carbide	³Σ^-	C_∞v
369	CaC	Calcium monocarbide
370	BC	boron monocarbide	⁴Σ^-	C_∞v
371	BC	boron monocarbide	²Π	C_∞v
372	BC^-	boron monocarbide anion	³Π_u	C_∞v
373	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
374	BC⁺	boron monocarbide cation	³Σ	C_∞v
375	BC⁺	boron monocarbide cation	¹Σ	C_∞v
376	AlC	Aluminum carbide	⁴Σ	C_∞v
377	BSi	Boron silicide	⁴Σ	C_∞v
378	BSi	Boron silicide	²Σ	C_∞v
379	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
380	C₂	Carbon diatomic	³Π_u	D_∞h
381	C₂	Carbon diatomic	¹Π_u
382	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
383	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
384	C₂⁺	carbon diatomic cation	²Π	D_∞h
385	SiC	silicon monocarbide	³Σ	C_∞v
386	SiC	silicon monocarbide	¹Σ	C_∞v
387	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
388	SiC⁺	silicon monocarbide cation	²Π	C_∞v
389	Si₂	Silicon diatomic	³Σ_g	D_∞h
390	Si₂	Silicon diatomic	¹Σ_g	D_∞h
391	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
392	Si₂⁺	silcon diatomic cation	²Π	D_∞h
393	GeC	Germanium monocarbide	¹Σ	C_∞v
394	GeC	Germanium monocarbide
395	SiGe	Silicon Germanium
396	Ge₂	Germanium diatomic	³Σ_g	D_∞h
397	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
398	C₂H	Ethynyl radical	²Σ	C_∞v
399	C₂H^-	Ethynyl anion	¹Σ	C_∞v
400	C₂H⁺	Ethynyl cation	³Π	C_∞v
401	C₂H⁺	Ethynyl cation	¹A^'	C_s
402	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
403	ZnCH₂	Zinc methylene	³B₁	C_2v
404	ZnCH₂	Zinc methylene	¹A₁	C_2v
405	ZnCH₂	Zinc methylene	¹A^'	C_s
406	C₂H₂	Acetylene	¹Σ_g	D_∞h
407	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
408	C₂H₂⁺	acetylene cation
409	CCH₂	vinylidene	¹A₁	C_2v
410	CCH₂	vinylidene	³B₂	C_2v
411	H₂CC^-	vinylidene anion
412	HCCH^-	acetylene anion
413	HCCH^-	acetylene anion
414	Si₂H₂	disilyne
415	Si₂H₂	disilyne
416	Si₂H₂	disilyne
417	Si₂H₂	disilyne
418	CH₃Li	methyl lithium	¹A₁	C_3v
419	CuCH₃	monomethyl copper	¹A₁	C_3v
420	ZnCH₃	Zinc monomethyl	²A₁	C_3v
421	CH₂BH	methyleneborane	¹A₁	C_2v
422	C₂H₃	vinyl	²A^'	C_s
423	C₂H₃^-	vinyl anion	¹A^'	C_s
424	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
425	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
426	C₂H₄	Ethylene	¹A_g	D_2h
427	C₂H₄^-	Ethylene anion	²B_2g	D_2h
428	C₂H₄^-	Ethylene anion	²A_g	C_2h
429	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
430	C₂H₄⁺	Ethylene cation	²B₃	D₂
431	CH₃CH	methylmethylene	³A^"	C_s
432	CH₂SiH₂	silaethylene	¹A₁	C_2v
433	Si₂H₄	Disilene
434	Si₂H₄	Disilene
435	Si₂H₄	Disilene
436	CH₃BH₂	methylborane	¹A^'	C_s
437	C₂H₅	Ethyl radical	²A^'	C_s
438	C₂H₅^-	Ethyl anion	¹A^'	C_s
439	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
440	C₂H₅⁺	Ethyl cation	¹A^'	C_s
441	C₂H₆	Ethane	¹A_1g	D_3d
442	C₂H₆	Ethane	¹A₁^'	D_3h
443	C₂H₆⁺	ethane cation	²B_g	C_2h
444	C₂H₆⁺	ethane cation	²A_g	C_i
445	C₂H₆⁺	ethane cation	²A_1g	D_3d
446	CH₃SiH₃	methyl silane	¹A₁	C₃
447	Si₂H₆	disilane	¹E_u	D_3d
448	GeH₃CH₃	methyl germane	¹A₁	C_3v
449	C₂H₇⁺	Ethane, protonated	¹A	C₂
450	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
451	LiN	Lithium Nitride	³Σ	C_∞v
452	LiN	Lithium Nitride	¹Σ	C_∞v
453	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
454	LiN⁺	Lithium Nitride cation	²Π	C_∞v
455	LiP	Lithium monophosphide
456	LiP	Lithium monophosphide
457	BeN	Beryllium mononitride	⁴Σ	C_∞v
458	BeN	Beryllium mononitride	²Π	C_∞v
459	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
460	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
461	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
462	MgN	Magnesium Nitride
463	MgN	Magnesium Nitride
464	BN^-	boron nitride anion	²Σ	C_∞v
465	AlN^-	aluminum mononitride anion	²Σ	C_∞v
466	AlN⁺	aluminum mononitride cation	²Π	C_∞v
467	BP	Boron monophosphide	³Π	C_∞v
468	BP	Boron monophosphide	¹Σ	C_∞v
469	AlP	Aluminum monophosphide	³Π	C_∞v
470	AlP	Aluminum monophosphide	¹Σ	C_∞v
471	GaN	Gallium mononitride	³Π	C_∞v
472	GaN	Gallium mononitride	¹Σ	C_∞v
473	GaP	Gallium monophosphide	³Σ	C_∞v
474	GaP	Gallium monophosphide	¹Σ	C_∞v
475	GaAs	Gallium arsenide	³Π
476	GaAs	Gallium arsenide	¹Σ
477	BN	boron nitride	³Π	C_∞v
478	BN	boron nitride	¹Σ	C_∞v
479	BN⁺	boron nitride cation	²Π	C_∞v
480	AlN	Aluminum nitride	³Π_i	C_∞v
481	AlN	Aluminum nitride	¹Σ	C_∞v
482	CN	Cyano radical	²Σ	C_∞v
483	CN^-	cyanide anion	¹Σ	C_∞v
484	CN⁺	Cyano cation	¹Σ	C_∞v
485	CP	Carbon monophosphide	²Σ	C_∞v
486	CP^-	carbon monophosphide anion	¹Σ	C_∞v
487	CP⁺	carbon monophosphide cation	³Σ	C_∞v
488	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
489	SiN	Silicon nitride	²Σ	C_∞v
490	SiN^-	silicon mononitride anion	¹Σ	C_∞v
491	SiN⁺	silicon mononitride cation	³Π	C_∞v
492	SiP	Silicon monophosphide	²Π	C_∞v
493	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
494	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
495	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
496	TiN	Titanium mononitride	²Σ	C_∞v
497	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
498	N₂	Nitrogen diatomic
499	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
500	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
501	PN	Phosphorus mononitride	¹Σ	C_∞v
502	PN^-	phosphorus nitride anion	²Π	C_∞v
503	PN⁺	phosphorus nitride cation	²Π	C_∞v
504	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
505	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
506	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
507	AsN	Arsenic mononitride	¹Σ	C_∞v
508	AsP	Arsenic monophosphide	¹Σ	C_∞v
509	As₂	Arsenic diatomic	¹Σ_g	D_∞h
510	HNB	hydrogen nitrogen boron	²Σ	C_∞v
511	HNC	hydrogen isocyanide	¹Σ	C_∞v
512	HCN	Hydrogen cyanide	¹Σ	C_∞v
513	HCN^-	Hydrogen cyanide anion	²A^'	C_s
514	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
515	HNC⁺	hydrogen isocyanide cation
516	HCP	Phosphaethyne	¹Σ	C_∞v
517	HCP⁺	Phosphaethyne cation
518	NNH	Dinitrogen monohydride	²A^'	C_s
519	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
520	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
521	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
522	LiNH₂	lithium amide
523	HBNH	Boranimine	¹Σ	C_∞v
524	CNH₂	Aminomethylidyne radical	²B₂	C_2v
525	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
526	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
527	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
528	HCNH	methyleneazane	²A^'	CS cis
529	HCNH	methyleneazane	²A^'	CS trans
530	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
531	H₂NN	Isodiazene
532	N₂H₂	(E)-diazene	¹A_g	C_2h
533	N₂H₂	(Z)-Diazene	¹A₁	C_2v
534	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
535	CH₂NH	Methanimine	¹A^'	C_s
536	CH₂NH⁺	Methanimine cation
537	CHNH₂	aminomethylene
538	CHNH₂⁺	Aminocarbene cation
539	CH₂PH	Phosphaethene	¹A^'	C_s
540	BH₂NH₂	Boranamine
541	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
542	N₂H₄	Hydrazine	¹A	C₂
543	N₂H₄⁺	hydrazine cation	²A_G	C_2h
544	P₂H₄	Diphosphine	¹A	C₂
545	CH₃NH₂	methyl amine	¹A^'	C_s
546	CH₃PH₂	Methyl phosphine	¹A^'	C_s
547	SiH₃NH₂	Silane, amino
548	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
549	BH₃PH₃	borane phosphine
550	BH₃NH₃	borane ammonia	¹A₁	C_3v
551	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
552	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
553	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
554	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
555	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
556	N₂H₇⁺	ammonia ammonium dimer
557	LiO	lithium oxide	²Σ	C_∞v
558	LiO^-	lithium oxide anion	¹Σ	C_∞v
559	LiO^-	lithium oxide anion	³Σ	C_∞v
560	LiO⁺	lithium oxide cation	³Σ	C_∞v
561	LiO⁺	lithium oxide cation	¹Σ	C_∞v
562	LiS	Lithium monosulfide	²Π	C_∞v
563	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
564	NaO	sodium monoxide	²Σ	C_∞v
565	NaO^-	sodium oxide anion	¹Σ	C_∞v
566	NaO⁺	sodium oxide cation	³Σ	C_∞v
567	KO	Potassium monoxide	²Σ	C_∞v
568	KO⁺	Potassium monoxide cation	³Σ	C_∞v
569	NaS	Sodium sulfide	²Π	C_∞v
570	CuO	Copper Monoxide	²Π	C_∞v
571	LiSe	Lithium monoselenide
572	BeO	beryllium oxide	¹Σ	C_∞v
573	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
574	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
575	BeS	beryllium sulfide	¹Σ	C_∞v
576	MgO	magnesium oxide	¹Σ⁺	C_∞v
577	MgO^-	magnesium oxide anion	²Σ	C_∞v
578	MgO⁺	magnesium oxide cation	²Π	C_∞v
579	CaO	Calcium monoxide	¹Σ	C_∞v
580	MgS	magnesium sulfide	¹Σ	C_∞v
581	MgS^-	magnesium sulfide anion	²Σ	C_∞v
582	MgS⁺	magnesium sulfide cation	²Π	C_∞v
583	CaS	Calcium sulfide	¹Σ	C_∞v
584	ZnO	zinc monoxide	¹Σ	C_∞v
585	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
586	ZnS	Zinc sulfide	³Π	C_∞v
587	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
588	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
589	BO	boron monoxide	²Σ	C_∞v
590	BO^-	boron monoxide anion	¹Σ	C_∞v
591	AlO	Aluminum monoxide	²Σ	C_∞v
592	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
593	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
594	BS	boron sulfide	²Σ	C_∞v
595	BS^-	boron monosulfide anion	¹Σ	C_∞v
596	BS⁺	boron monosulfide cation	¹Σ	C_∞v
597	AlS	Aluminum sulfide	²Σ	C_∞v
598	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
599	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
600	ScO	Scandium monoxide	²Σ	C_∞v
601	GaO	Gallium monoxide	²Σ	C_∞v
602	GaS	Gallium monosulfide
603	BO⁺	boron monoxide cation	¹Σ	C_∞v
604	CO	Carbon monoxide	¹Σ	C_∞v
605	CO	Carbon monoxide	³Π	C_∞v
606	CO^-	carbon monoxide anion	²Π	C_∞v
607	CO⁺	carbon monoxide cation	²Σ	C_∞v
608	CS	carbon monosulfide	¹Σ	C_∞v
609	CS^-	carbon monosulfide anion	²Π	C_∞v
610	CS⁺	carbon monosulfide cation	²Σ	C_∞v
611	SiO	Silicon monoxide	¹Σ	C_∞v
612	SiO^-	silicon monoxide anion	²Π	C_∞v
613	SiO⁺	silicon monoxide cation	²Σ	C_∞v
614	SiS	silicon monosulfide	¹Σ	C_∞v
615	SiS^-	silicon monosulfide anion	²Π	C_∞v
616	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
617	TiO	Titanium monoxide	³Δ	C_∞v
618	CSe	Carbon monoselenide	¹Σ	C_∞v
619	CSe^-	Carbon monoselenide anion	²Π	C_∞v
620	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
621	GeO	Germanium monoxide	¹Σ	C_∞v
622	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
623	GeS	Germanium monosulfide	¹Σ	C_∞v
624	SiSe	Silicon Monoselenide
625	SiSe⁺	Silicon Monoselenide cation
626	GeSe	Germanium monoselenide
627	NO	Nitric oxide	²Π	C_∞v
628	NO^-	nitric oxide anion	³Σ	C_∞v
629	NO^-	nitric oxide anion	¹Δ	C_∞v
630	NO⁺	nitric oxide cation	¹Σ	C_∞v
631	NS	Mononitrogen monosulfide	²Π	C_∞v
632	NS^-	nitrogen sulfide anion	³Σ	C_∞v
633	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
634	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
635	PO	Phosphorus monoxide	²Π	C_∞v
636	PO^-	phosphorus monoxide anion	³Σ	C_∞v
637	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
638	PS	phosphorus sulfide	²Σ	C_∞v
639	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
640	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
641	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
642	VO	Vanadium monoxide	⁴Σ^-
643	AsO	Arsenic monoxide	²Π	C_∞v
644	NSe	Nitrogen monoselenide	²Π	C_∞v
645	AsS	Arsenic monosulfide	²Π	C_∞v
646	PSe	Phosphorus monoselenide	²Π	C_∞v
647	AsSe	Arsenic monoselenide	²Π	C_∞v
648	O₂	Oxygen diatomic	³Σ_g	D_∞h
649	O₂	Oxygen diatomic	¹Δ_g	D_∞h
650	O₂	Oxygen diatomic	¹Σ_u^-	D_∞h
651	O₂^-	oxygen diatomic anion	²Π	D_∞h
652	O₂^--	dioxygen dianion
653	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
654	SO	Sulfur monoxide	³Σ	C_∞v
655	SO	Sulfur monoxide	¹Σ	C_∞v
656	SO^-	sulfur monoxide anion	²Π	C_∞v
657	SO⁺	sulfur monoxide cation	²Π	C_∞v
658	S₂	Sulfur diatomic	³Σ_g	D_∞h
659	S₂	Sulfur diatomic	¹Σ	D_∞h
660	S₂^-	sulfur diatomic anion	²Π	D_∞h
661	S₂⁺	sulfur diatomic cation	²Π	D_∞h
662	SeO	Selenium monoxide	³Σ	C_∞v
663	SeO	Selenium monoxide	¹?	C_∞v
664	SeO^-	selenium monoxide anion	²Π	C_∞v
665	SeO⁺	selenium monoxide cation	²Π	C_∞v
666	SeS	Selenium monosulfide	³Σ	C_∞v
667	SeS^-	selenium monosulfide anion	²Π	C_∞v
668	SeS⁺	selenium monosulfide cation	²Π	C_∞v
669	Se₂	Selenium diatomic	³Σ_g	D_∞h
670	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
671	Se₂^-	selenium diatomic anion	²Π	D_∞h
672	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
673	LiOH	lithium hydroxide	¹Σ	C_∞v
674	NaOH	sodium hydroxide	¹Σ	C_∞v
675	KOH	Potassium hydroxide	¹Σ	C_∞v
676	BeOH	beryllium monohydroxide	²A^'	C_s
677	BeOH	beryllium monohydroxide	²Σ	C_∞v
678	MgOH	magnesium hydroxide	²A^'	C_s
679	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
680	HBO	Boron hydride oxide	¹Σ	C_∞v
681	HBS	hydrogen boron sulfide	¹Σ	C_∞v
682	COH	Hydroxymethylidyne
683	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
684	HCO	Formyl radical	²A^'	C_s
685	HCO^-	formyl anion	¹A^'	C_s
686	HCO⁺	Formyl cation	¹Σ	C_∞v
687	HCS	Thioformyl radical	²A^'	C_s
688	HCS	Thioformyl radical	²Π	C_∞v
689	HCS^-	Thioformyl anion	¹A^'	C_s
690	HCS^-	Thioformyl anion	³A^"	C_s
691	HCS⁺	Thioformyl cation	¹Σ	C_∞v
692	HNO	Nitrosyl hydride	¹A^'	C_s
693	HNO^-	Nitrosyl hydride anion	²A^"	C_s
694	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
695	NOH	Hydroxyimidogen	³A^"	C_s
696	NOH⁺	O-protonated nitric oxide	²A^'	C_s
697	HNS	Sulfur imide	¹A^'	C_s
698	HNS^-	Sulfur imide anion	²A	C_s
699	HO₂	Hydroperoxy radical	²A^"	C_s
700	HO₂	Hydroperoxy radical	²Π	C_∞v
701	HO₂^-	Hydroperoxy anion	¹A^'	C_s
702	HO₂⁺	Hydroperoxy cation	³A^"	C_s
703	HO₂⁺	Hydroperoxy cation	³Σ	C_∞v
704	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
705	HSO⁺	Sulfur Monoxide, S-protonated
706	SOH	Sulfur Hydroxide
707	SOH⁺	Sulfur Monoxide, protonated
708	HS₂	Thiosulfeno radical	²A^"	C_s
709	H₂CO	Formaldehyde	¹A₁	C_2v
710	H₂CO^-	formaldehyde anion	²A^'	C_s
711	H₂CO^-	formaldehyde anion
712	H₂CO⁺	formaldehyde cation	²B₂	C_2v
713	HOCH	hydroxycarbene	¹A^'	CS trans
714	HOCH	hydroxycarbene	¹A^'	CS cis
715	H₂CS	Thioformaldehyde	¹A₁	C_2v
716	H₂CS^-	thioformaldehyde anion
717	H₂CS^-	thioformaldehyde anion
718	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
719	H₂CSe	Selenoformaldehyde
720	H₂NO	nitroxide	²B₁	C_2v
721	H₂NO	nitroxide	²A^'	C_s
722	H₂O₂	Hydrogen peroxide	¹A	C₂
723	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
724	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
725	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
726	H₂OO	water oxide
727	HOSH	hydrogen thioperoxide
728	H₂S₂	Disulfane	¹A	C₂
729	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
730	H₂Se₂	hydrogen diselenide
731	CH₂OH	Hydroxymethyl radical	²A	C₁
732	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
733	CH₃O	Methoxy radical	²A^'	C₁
734	CH₃O^-	methoxy anion	¹A₁	C_3v
735	CH₃O⁺	Methoxy cation	³A₁	C_3v
736	CH₃S	thiomethoxy	²A^'	C_3v
737	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
738	NH₂OH	hydroxylamine	¹A^'	C_s
739	NH₂OH⁺	Hydroxylamine cation
740	NH₃O	Ammonia Oxide	¹A₁	C_3v
741	H₂POH	Phosphinous acid	¹A₁^'	CS trans
742	H₂POH	Phosphinous acid	¹A₁^'	CS cis
743	H₃PO	Phosphine oxide	¹A₁	C_3v
744	NH₂SH	Thiohydroxylamine
745	NH₂SH	Thiohydroxylamine
746	NH₃S	sulfidoazane
747	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
748	CH₃OH	Methyl alcohol	¹A^'	C_s
749	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
750	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
751	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
752	CH₃OH⁺	Methyl alcohol cation	²A	C₁
753	CH₃SH	Methanethiol	¹A^'	C_s
754	CH₃SH⁺	Methanethiol cation	²A^"	C_s
755	SiH₃OH	silanol
756	CH₃SeH	Methane selenol	¹A^'	C_s
757	NH₂OH₂⁺	protonated hydroxylamine
758	NH₃OH⁺	N-protonated hydroxylamine
759	H₂OH₂O	water dimer	¹A^'	C_s
760	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
761	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
762	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
763	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
764	LiF	lithium fluoride	¹Σ	C_∞v
765	LiCl	lithium chloride	¹Σ	C_∞v
766	LiCl^-	lithium chloride anion	²Σ	C_∞v
767	LiCl⁺	lithium chloride cation	²Π	C_∞v
768	NaF	sodium fluoride	¹Σ	C_∞v
769	NaF^-	sodium fluoride anion	²Σ	C_∞v
770	NaF⁺	sodium fluoride cation	²Σ	C_∞v
771	KF	Potassium Fluoride	¹Σ	C_∞v
772	NaCl	Sodium Chloride	¹Σ	C_∞v
773	NaCl^-	sodium chloride anion	²Σ	C_∞v
774	NaCl⁺	sodium chloride cation	²Π	C_∞v
775	KCl	Potassium Chloride	¹Σ	C_∞v
776	CuF	Copper monofluoride	¹Σ	C_∞v
777	LiBr	Lithium Bromide	¹Σ	C_∞v
778	LiBr^-	lithium bromide anion	²Σ	C_∞v
779	LiBr⁺	lithium bromide cation	²Π	C_∞v
780	CuCl	Copper monochloride	¹Σ	C_∞v
781	NaBr	Sodium Bromide	¹Σ	C_∞v
782	NaBr^-	sodium bromide anion	²Σ	C_∞v
783	NaBr⁺	sodium bromide cation	²Π	C_∞v
784	KBr	Potassium Bromide	¹Σ	C_∞v
785	LiF^-	lithium fluoride anion	²Σ	C_∞v
786	LiF⁺	lithium fluoride cation	²Π	C_∞v
787	BeF	Beryllium monofluoride	²Σ	C_∞v
788	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
789	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
790	BeCl	beryllium monochloride	²Σ	C_∞v
791	MgF	Magnesium monofluoride	²Σ	C_∞v
792	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
793	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
794	CaF	Calcium monofluoride	²Σ	C_∞v
795	MgCl	magnesium monochloride	²Σ	C_∞v
796	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
797	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
798	CaCl	calcium monochloride	²Σ	C_∞v
799	TiCl	Titanium Monochloride	⁴Σ	C_∞v
800	ZnF	Zinc monofluoride	²Σ	C_∞v
801	ZnF^-	Zinc monofluoride anion	¹Σ	C_∞v
802	ZnCl	Zinc monochloride	²Σ	C_∞v
803	CaBr	Calcium monobromide
804	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
805	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
806	BF	Boron monofluoride	¹Σ	C_∞v
807	BF^-	Boron monofluoride anion	²Π	C_∞v
808	BF⁺	Boron monofluoride cation	²Σ	C_∞v
809	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
810	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
811	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
812	BCl	boron monochloride	¹Σ	C_∞v
813	BCl^-	boron monochloride anion	²Π	C_∞v
814	BCl⁺	boron monochloride cation	²Σ	C_∞v
815	AlCl	Aluminum monochloride	¹Σ	C_∞v
816	AlCl^-	aluminum monochloride anion	²Π	C_∞v
817	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
818	ScF	Scandium monofluoride	¹Σ	C_∞v
819	ScF	Scandium monofluoride	³Δ	C_∞v
820	BBr	Boron monobromide	¹Σ	C_∞v
821	GaF	Gallium monofluoride	¹Σ	C_∞v
822	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
823	AlBr	Aluminum monobromide
824	GaCl	Gallium monochloride	¹Σ_G	C_∞v
825	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
826	GaBr	Gallium monobromide
827	CF	Fluoromethylidyne	²Π	C_∞v
828	CF^-	carbon monofluoride anion	³Σ	C_∞v
829	CF^-	carbon monofluoride anion	¹Σ	C_∞v
830	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
831	CCl	carbon monochloride	²Π	C_∞v
832	CCl^-	carbon monochloride anion	³Σ	C_∞v
833	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
834	SiF	silicon monofluoride	²Π	C_∞v
835	SiF^-	silicon monofluoride anion	³Σ	C_∞v
836	SiF^-	silicon monofluoride anion	¹Σ	C_∞v
837	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
838	SiCl	Clorosilylidyne	²Π	C_∞v
839	SiCl^-	silicon monochloride anion	³Σ	C_∞v
840	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
841	CBr	Carbon monobromide	²Π	C_∞v
842	GeF	Germanium monofluoride	²Π	C_∞v
843	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
844	GeCl	Germanium monochloride	²Π	C_∞v
845	GeCl⁺	Germanium monochloride cation
846	SiBr	Silicon monobromide	²Π	C_∞v
847	SiBr⁺	Silicon monobromide cation
848	NF	nitrogen fluoride	³Σ	C_∞v
849	NF	nitrogen fluoride	¹Σ	C_∞v
850	NF^-	nitrogen monofluorine anion	²Π	C_∞v
851	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
852	NCl	nitrogen monochloride	³Σ	C_∞v
853	NCl	nitrogen monochloride	¹Σ	C_∞v
854	NCl^-	nitrogen monochloride anion	²Π	C_∞v
855	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
856	PF	phosphorus monofluoride	³Σ	C_∞v
857	PF	phosphorus monofluoride	¹Δ	C_∞v
858	PF	phosphorus monofluoride	¹Σ	C_∞v
859	PF^-	phosphorus monofluoride anion	²Π	C_∞v
860	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
861	PCl	phosphorus chloride	³Σ	C_∞v
862	PCl	phosphorus chloride	¹Σ	C_∞v
863	PCl^-	phosphorus monochloride anion	²Π	C_∞v
864	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
865	AsF	Arsenic monofluoride	³Σ	C_∞v
866	AsF	Arsenic monofluoride	¹Δ	C_∞v
867	AsF	Arsenic monofluoride	¹Σ	C_∞v
868	NBr	nitrogen monobromide	³Σ^-	C_∞v
869	AsCl	Arsenic monochloride	³Σ	C_∞v
870	PBr	Phosphorus monobromide
871	FO	Oxygen monofluoride	²Π	C_∞v
872	FO^-	flourine oxide anion	¹Σ	C_∞v
873	FO⁺	fluorine monoxide cation	³Σ	C_∞v
874	ClO	Monochlorine monoxide	²Π	C_∞v
875	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
876	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
877	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
878	SF	Monosulfur monofluoride	²Π	C_∞v
879	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
880	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
881	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
882	SCl	sulfur monochloride	²Π	C_∞v
883	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
884	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
885	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
886	BrO	Bromine monoxide	²Π	C_∞v
887	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
888	BrO⁺	Bromine monoxide cation
889	SeF	Selenium monofluoride	²Π	C_∞v
890	SBr	Sulfur monobromide radical
891	SBr⁺	Sulfur monobromide cation
892	SeCl	Selenium monochloride	²Π	C_∞v
893	SeBr	Selenium monobromide
894	BrCl	Bromine monochloride	¹Σ	C_∞v
895	F₂	Fluorine diatomic	¹Σ_g	D_∞h
896	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
897	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
898	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
899	ClF^-	clorine monofluoride anion	²Σ	C_∞v
900	ClF⁺	clorine monofluoride cation	²Π	C_∞v
901	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
902	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
903	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
904	BrF	Bromine monofluoride	¹Σ	C_∞v
905	BrF^-	bromine fluoride anion	²Σ	C_∞v
906	BrF⁺	bromine fluoride cation	²Π	C_∞v
907	BrCl^-	bromine chloride anion	²Σ	C_∞v
908	BrCl⁺	bromine chloride cation	²Π	C_∞v
909	Br₂	Bromine diatomic	¹Σ_g	D_∞h
910	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
911	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
912	HCF	Fluoromethylene	¹A^'	C_s
913	HCF	Fluoromethylene	³A^"	C_s
914	HCCl	Chloromethylene	¹A^'	C_s
915	HCCl	Chloromethylene	³A^"	C_s
916	HCCl	Chloromethylene	³Σ	C_∞v
917	HSiF	fluorosilylene
918	HSiCl	Chlorosilylene
919	HSiBr	monobromosilylene
920	CHBr	bromomethylene	¹A^'	C_s
921	CHBr	bromomethylene	³A^"	C_s
922	HOF	Hypofluorous acid	¹A^'	C_s
923	DOCl	Hypochlorous acid-d	¹A^'	C_s
924	HOCl	hypochlorous acid	¹A^'	C_s
925	HOCl⁺	hypochlorous acid cation
926	HOBr	Hypobromous acid	¹A^'	C_s
927	HOBr⁺	Hypobromous acid cation	²A^"	C_s
928	F₂H⁺	Fluorine, protonated	¹A^'	C_s
929	FHF	Hydrogen difluoride	²Π	D_∞h
930	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
931	ClFH⁺	Chlorine fluoride, F-protonated
932	FClH⁺	Chlorine fluoride, Cl-protonated
933	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
934	CH₂Br	bromomethyl radical	²A^'	C_s
935	CH₂Br	bromomethyl radical
936	CH₂F	fluoromethyl radical	²A	C_s
937	CH₂F⁺	fluoromethyl cation
938	CH₂Cl⁺	chloromethyl cation
939	CH₂Cl	chloromethyl radical	²A^'	C_s
940	CH₂Cl	chloromethyl radical	²B₁	C_2v
941	NH₂F	monofluoroamine	¹A^'	C_s
942	NH₂Cl	chloramine	¹A^'	C_s
943	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
944	CH₃F⁺	methyl fluoride cation
945	CD₃F	methylfluoride-d3	¹A₁	C_3v
946	CH₃F	Methyl fluoride	¹A₁	C_3v
947	CD₃Cl	methyl chloride d3	¹A₁	C_3v
948	CH₃Cl	Methyl chloride	¹A₁	C_3v
949	CH₃Cl⁺	Methyl chloride cation
950	SiH₃F	monofluorosilane	¹A₁	C_3v
951	SiH₃Cl	chlorosilane	¹A₁	C₁
952	CH₃Br	methyl bromide	¹A₁	C_3v
953	GeH₃F	monofluorogermane
954	GeH₃Cl	monochlorogermane
955	SiH₃Br	bromosilane	¹A₁	C_3v
956	NH₃Cl⁺	protonated monochloroammonia
957	CH₃ClH⁺	methyl chloride, protonated
958	NH₄Cl	Ammonium chloride
959	LiNe⁺	Lithium Neon cation
960	Ne₂	Neon diatomic	¹Σ_g	D_∞h
961	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
962	Ar₂	Argon diatomic	¹S_g	D_∞h
963	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
964	Li₃	Lithium trimer	²B₂	C_2v
965	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
966	C₃	carbon trimer	¹Σ_g	D_∞h
967	C₃	carbon trimer	¹A₁	C_2v
968	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
969	C₃⁺	carbon trimer cation	²B₂	C_2v
970	SiC₂	Silicon dicarbide
971	C₃H₃	Propargyl radical	²B₁	C_s
972	C₃H₃^-	Propargyl anion	¹A^'	C_s
973	C₃H₃^-	Propargyl anion	¹A₁	C_2v
974	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
975	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
976	C₃H₄	cyclopropene	¹A₁	C_2v
977	CH₂CCH₂	allene	¹A₁	D_2d
978	CH₃CCH	propyne	¹A^'	C_3v
979	C₃H₅	Allyl radical	²A₂	C_2v
980	C₃H₅	Allyl radical	²A^"	C_s
981	C₃H₅⁺	Allyl cation	¹A₁	C_2v
982	CH₃CHCH	1-propenyl radical	²A^'	C_s
983	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
984	Zn(CH₃)₂	dimethyl zinc	¹A_1G	D_3d
985	Zn(CH₃)₂	dimethyl zinc	¹A₁	C_2v
986	C₃H₆	Cyclopropane	¹A₁^'	D_3h
987	CH₂CHCH₃	Propene	¹A^'	C_s
988	C₃H₇	n-Propyl radical	²A^"	C₁
989	C₃H₇⁺	cyclopropane, protonated
990	CH₃CHCH₃	Isopropyl radical	²A	C₂
991	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
992	C₃H₈	Propane	¹A₁	C_2v
993	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
994	Si₃H₈	trisilane
995	LiCN	lithium cyanide	¹Σ	C*V LiCN
996	LiCN	lithium cyanide	¹A^'	C_s
997	LiCN	lithium cyanide	¹Σ	C*V LiNC
998	NaCN	Sodium Cyanide	¹Σ	C_∞v
999	NaCN	Sodium Cyanide	¹A	C_s
1000	NaCN	Sodium Cyanide	¹Σ	C_∞v
1001	KCN	Potassium cyanide	¹Σ	C_∞v
1002	KCN	Potassium cyanide	¹Σ	C_∞v
1003	KCN	Potassium cyanide	¹A^'	C_s
1004	CuCN	Copper cyanide	¹Σ	C_∞v
1005	CuCN	Copper cyanide	³Π	C_s
1006	ZnCN	Zinc monocyanide	²Σ	C_∞v
1007	ZnNC	Zinc isocyanide	²Σ	C_∞v
1008	AlCN	Aluminum monocyanide
1009	AlNC	Aluminum isocyanide
1010	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
1011	CNN	Diazocarbene
1012	NCN	Cyanoimidogen	³Σ_g	D_∞h
1013	NCN	Cyanoimidogen	¹Σ_g	D_∞h
1014	N₃	azide radical	²Π_g	D_∞h
1015	N₃^-	azide anion	¹Σ_G	D_∞h
1016	N₃⁺	azide cation	³Σ_g	D_∞h
1017	N₃⁺	azide cation	³Σ	C_∞v
1018	HCCN	cyanomethylene	³A^"	C_s
1019	HCCN	cyanomethylene	³Σ	C_∞v
1020	HN₃	hydrogen azide	¹A^'	C_s
1021	HN₃⁺	Hydrazoic acid cation
1022	HNCNH	diiminomethane	¹A	C₂
1023	CH₂N₂	diazirine	¹A₁	C_2v
1024	CH₂NN	diazomethane	¹A₁	C_2v
1025	NH₂CN	cyanamide	¹A^'	C_s
1026	NH₂CN	cyanamide	¹A₁	C_2v
1027	HNNNH⁺	1,2-Triazadienium
1028	NH₂NN⁺	hydrazoic acid, protonated
1029	CH₃CN	Acetonitrile	¹A₁	C_3v
1030	CH₃CN^-	acetonitrile anion	²E	C_3v
1031	CH₃CN^-	acetonitrile anion	²A^'	C_s
1032	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1033	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1034	CH₃NC	methyl isocyanide	¹A₁	C_3v
1035	CHNCH₂	2H-Azirine
1036	CHNHCH	1H-Azirine
1037	H₂CCNH	Ethenimine
1038	H₂CNCH	methyleneaminomethylene
1039	HCCNH₂	Ethynamine
1040	HCNCH₂⁺	2H-Azirine cation
1041	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1042	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1043	NH₂CNH⁺	cyanamide, cn protonated
1044	NH₃CN⁺	cyanamide, amine protonated
1045	CH₂CHNH	vinylazine	²A^"	CS cis
1046	CH₂CHNH	vinylazine	²A^"	CS trans
1047	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1048	NHCHNH₂	aminomethanimine	¹A	C₁
1049	C₂H₅N	Aziridine	¹A^'	C₁
1050	CH₂CHNH₂	aminoethene	¹A	C₁
1051	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1052	CH₃CHNH	ethanimine	¹A^'	CS NH up
1053	CH₃CHNH	ethanimine	¹A^'	CS NH down
1054	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1055	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1056	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1057	NH₂CH₂NH₂	diaminomethane	¹A	C₂
1058	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1059	CH₃CH₂NH₂	Ethylamine
1060	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1061	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1062	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1063	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1064	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1065	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1066	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1067	Li₂S	dilithium sulfide	¹A₁	C_2v
1068	Na₂O	disodium monoxide	¹Σ_g	Linear
1069	Na₂O	disodium monoxide	¹A₁	C_2v
1070	Na₂S	Sodium sulfide
1071	Na₂S	Sodium sulfide
1072	LiO₂	Lithium dioxide
1073	NaO₂	Sodium superoxide
1074	CCO	Dicarbon monoxide	³Σ	C_∞v
1075	CCO	Dicarbon monoxide	¹Π	C_∞v
1076	CNO^-	fulminate	¹Σ	C_∞v
1077	NCO	isocyanato radical	²Π	C_∞v
1078	NCO^-	cyanate	¹Σ	C_∞v
1079	SCN	thiocyanato radical	²Π	C_∞v
1080	SCN^-	thiocyanide anion	¹Σ	C_∞v
1081	BO₂	Boron dioxide	²A^'	D_∞h
1082	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1083	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1084	BO₂⁺	Boron dioxide cation	¹Π_g	D_∞h
1085	N₂O	Nitrous oxide	¹Σ	C_∞v
1086	N₂O^-	Nitrous oxide anion	²A^'	C_s
1087	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1088	NNS	Nitrogen sulfide	¹Σ	C_∞v
1089	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1090	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1091	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1092	CO₂^-	Carbon dioxide anion	²Π_u	D_∞h
1093	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1094	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1095	OCS	Carbonyl sulfide	¹Σ	C_∞v
1096	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1097	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1098	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1099	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1100	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1101	TiO₂	Titanium dioxide	¹A₁	C_2v
1102	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1103	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1104	OCSe	Carbonyl selenide	¹Σ	C_∞v
1105	SCSe	Carbon sulfide selenide
1106	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1107	CSe₂	Carbon diselenide	¹A₁	D_∞h
1108	NO₂	Nitrogen dioxide	²A₁	C_2v
1109	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1110	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1111	NSO	sulfinyl amidogen
1112	PO₂	Phosphorus dioxide	²A₁	C_2v
1113	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1114	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1115	SNO	Nitrogen oxide sulfide
1116	AsO₂	Aresenic dioxide	²A₁	C_2v
1117	O₃	Ozone	¹A₁	C_s
1118	O₃^-	Ozone anion	²B₁	C_2v
1119	O₃^-	Ozone anion		C_s
1120	O₃⁺	Ozone cation	²A₁	C_2v
1121	SO₂	Sulfur dioxide	¹A₁	C_2v
1122	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1123	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1124	SSO	Disulfur monoxide	¹A^'	C_s
1125	S₃	Sulfur trimer	¹A₁	C_2v
1126	S₃	Sulfur trimer
1127	S₃^-	Sulfur trimer anion	²B₁	C_2v
1128	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1129	SeO₂	Selenium dioxide	¹A₁	C_2v
1130	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1131	HCCO	ketenyl radical	²Π	C_∞v
1132	HCCO	ketenyl radical	²A^"	C_s
1133	HCNO	fulminic acid	¹Σ	C_∞v
1134	HCNO	fulminic acid	¹A^'	C_s
1135	HNCO	Isocyanic acid	¹A^'	C_s
1136	HOCN	cyanic acid	¹A^'	C_s
1137	HNCS	Isothiocyanic acid
1138	HSCN	thiocyanic acid	¹A^'	C_s
1139	HCO₂^-	formate anion	¹A₁	C_2v
1140	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1141	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1142	HCOO	formate neutral radical	²A^'	C_s
1143	HOCO	Hydrocarboxyl radical	¹A^'	cis
1144	HOCO	Hydrocarboxyl radical	¹A^'	trans
1145	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1146	HNO₂	Nitrous acid	¹A^'	C_s
1147	HNO₂⁺	nitrous acid cation	²A^'	C_s
1148	O₃H⁺	protonated ozone	¹A^'	C_s
1149	O₃H⁺	protonated ozone
1150	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1151	C₂H₂O	Oxirene	¹A₁	C_2v
1152	CH₂CO	Ketene	¹A₁	C_2v
1153	CH₂CO⁺	Ketene cation	²B₁	C_2v
1154	HCCOH	ethynol	¹A^'	C_s
1155	CH₂CS	Thioketene
1156	Be(OH)₂	Beryllium hydroxide
1157	Be(OH)₂	Beryllium hydroxide
1158	Mg(OH)₂	Magnesium dihydroxide	¹A_g	C_2h
1159	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1160	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1161	NH₂NO	Nitrosamide	¹A	C₁
1162	CH₂O₂	Dioxirane	¹A₁	C_2v
1163	H₂COO	Dioxymethyl radical	²A^'	C_s
1164	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1165	HCOOH	Formic acid	¹A^'	C_s
1166	HCOOH	Formic acid
1167	H₂O₃	Hydrogen trioxide	¹A	C₂
1168	HSSSH	trisulfane	¹A	C₂
1169	HSSSH	trisulfane	¹A^'	C_s
1170	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1171	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1172	BH₃CO	Borane carbonyl	¹A₁	C_3v
1173	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1174	CH₂CHO	Vinyloxy radical	²A^"	C_s
1175	CH₂COH⁺	ketene, protonated
1176	CH₃CO	Acetyl radical	²A^'	C_s
1177	CH₃CO^-	Acetyl anion	¹A^'	C_s
1178	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1179	CH₂NOH	formaldoxime	¹A^'	C_s
1180	CH₃NO	nitrosomethane	¹A^'	C_s
1181	CHONH₂	formamide	¹A^'	Planar
1182	CHONH₂	formamide	¹A	Non-Planar
1183	CNOH₃	1,2-oxaziridine	¹A	C₁
1184	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1185	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1186	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1187	CHSNH₂	thioformamide
1188	NHCHSH	Methanimidothioic acid
1189	CH₂OOH	CH2OOH radical	²A	C₁
1190	CH₃OO	methylperoxy radical	²A^"	C_s
1191	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1192	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1193	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1194	CH₃OO⁺	methylperoxy cation	¹A^'	CS eclipsed
1195	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1196	C₂H₄O⁺	ethylene oxide cation
1197	CH₂CHOH	ethenol	¹A^'	C_s
1198	CH₃CHO	Acetaldehyde	¹A^'	C_s
1199	CH₃CHO⁺	acetaldehyde cation
1200	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1201	C₂H₄S	Thiirane	¹A₁	C_2v
1202	CH₂CHSH	Ethenethiol
1203	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1204	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1205	NH₂CHOH⁺	Formamide, O-protonated
1206	CH₂(OH)₂	methanediol	¹A	C₂
1207	CH₃OOH	Methyl peroxide	¹A	C₁
1208	CH₃SSH	Hydrogen methyl disulfide
1209	HSCH₂SH	Methanedithiol
1210	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1211	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1212	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1213	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1214	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1215	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1216	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1217	CH₃OCH₂	methoxymethyl radical	²A	C₁
1218	NH₂CH₂OH	aminomethanol
1219	CH₃CH₂OH	Ethanol	¹A^'	C_s
1220	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1221	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1222	CH₃CH₂SH	ethanethiol	¹A	C₁
1223	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1224	CH₃SCH₃⁺	dimethyl sulfide cation
1225	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1226	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1227	H₂OCH₃OH	water methanol dimer	¹A	C₁
1228	CuF₂	Copper difluoride	²Π_g	D_∞h
1229	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1230	ZnF₂	Zinc difluoride	¹A₁	C_2v
1231	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1232	FCN	Cyanogen fluoride	¹Σ	C_∞v
1233	ClCN	chlorocyanogen	¹Σ	C_∞v
1234	BrCN	Cyanogen bromide	¹Σ	C_∞v
1235	FBO	Boron monofluoride monoxide
1236	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1237	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1238	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1239	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1240	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1241	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1242	ZnCl₂	Zinc dichloride	¹A₁	C_2v
1243	BeBr₂	Beryllium bromide
1244	CaBr₂	Calcium dibromide
1245	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1246	FCO	Carbonyl fluoride	²A^'	C_s
1247	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1248	ClCO	carbonyl monochloride	²A^'	C_s
1249	ClCO	carbonyl monochloride	²Σ	C_∞v
1250	BF₂	Boron difluoride radical	²A₁	C_2v
1251	FNO	Nitrosyl fluoride	¹A^'	C_s
1252	ClNO	Nitrosyl chloride	¹A^'	C_s
1253	FNS	Thionitrosyl fluoride	¹A^'	C_s
1254	FSN	Thiazyl fluoride	¹A^'	C_s
1255	OPCl	Phosphorus oxychloride
1256	BrNO	Nitrosyl bromide	¹A^'	C_s
1257	CF₂	Difluoromethylene	¹A₁	D_∞h
1258	CF₂	Difluoromethylene	³B₁	C_2v
1259	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1260	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1261	CFCl	chlorofluoromethylene	¹A^'	C_s
1262	SiF₂	Silicon difluoride	¹A₁	C_2v
1263	SiF₂	Silicon difluoride	³B₁	C_2v
1264	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1265	CCl₂	dichloromethylene	¹A₁	C_2v
1266	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1267	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1268	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1269	GeF₂	Germanium difluoride	¹A₁	C_2v
1270	GeCl₂	Germanium dichloride	¹A₁	C_2v
1271	CBr₂	dibromomethylene	¹A₁	C_2v
1272	CBr₂	dibromomethylene	³B₁	C_2v
1273	FOO	Dioxygen monofluoride radical	²A^"	C_s
1274	FOO⁺	Fluorine dioxide cation
1275	ClOO	chloroperoxy radical	²A^"	C_s
1276	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1277	OClO	Chlorine dioxide	²B₁	D_∞h
1278	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1279	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1280	ClSO	Sulfur chloride oxide	²A^"	C_s
1281	ClS₂	Sulfur chloride	²A^"	C_s
1282	BrOO	Bromine dioxide
1283	OBrO	Bromine dioxide radical	²B₁	C_2v
1284	NF₂	Difluoroamino radical	²B₁	C_2v
1285	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1286	PF₂	Phosphorus difluoride
1287	PF₂⁺	Phosphorus difluoride cation
1288	FClO	chlorosyl fluoride	¹A^'	C_s
1289	F₂O	Difluorine monoxide	¹A₁	C_2v
1290	ClOF	Chlorine hypofluorite	¹A^'	C_s
1291	SF₂	sulfur difluoride	¹A₁	C_2v
1292	SF₂^-	sulfur difluoride anion	²A^'	C_s
1293	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1294	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1295	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1296	SCl₂	Sulfur dichloride	¹A₁	C_2v
1297	SeF₂	Selenium difluoride
1298	BrOCl	Bromine hypochlorite	¹A^'	C_s
1299	SeCl₂	Selenium Dichloride
1300	SBr₂	Sulfur dibromide
1301	SeBr₂	Selenium dibromide
1302	BrOBr	Bromine oxide	¹A₁	C_2v
1303	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1304	F₃^-	trifluoride anion	¹Σ	C_∞v
1305	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1306	Br₃^-	tribromide anion
1307	SFCl	Sulfur chloride fluoride
1308	HCCF	Fluoroacetylene	¹Σ	C_∞v
1309	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1310	HCCCl	Chloroacetylene	¹Σ	C_∞v
1311	HCCBr	bromoacetylene	¹Σ	C_∞v
1312	HFCO	formyl fluoride	¹A^'	C_s
1313	COHCl	Formyl chloride	¹A^'	C_s
1314	COHBr	Formyl bromide	¹A^'	C_s
1315	BHF₂	Difluoroborane	¹A₁	C_2v
1316	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1317	CHCl₂	dichloromethyl radical	²B₁	C_2v
1318	CHCl₂	dichloromethyl radical	²A^'	C_s
1319	CHF₂	difluoromethyl radical	²A	C_s
1320	CHF₂⁺	difluoromethyl cation
1321	CHFCl	Chlorofluoromethyl radical
1322	CHFCl⁺	Chlorofluoromethyl cation
1323	CHCl₂⁺	dichloromethyl cation
1324	CHBr₂	dibromomethyl radical
1325	HOClO	Chlorous acid	¹A	C₁
1326	HOClO	Chlorous acid	¹A^'	C_s
1327	NHF₂	difluoramine
1328	NHCl₂	dichloroamine
1329	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1330	CH₂FCl	fluorochloromethane	¹A^'	C_s
1331	SiH₂F₂	difluorosilane
1332	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1333	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1334	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1335	CH₂FI	fluoroiodomethane
1336	CH₂Br₂	dibromomethane	¹A₁	C_2v
1337	CH₂I₂	Diiodomethane
1338	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1339	CH₃MgBr	Methyl Magnesium Bromide
1340	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1341	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1342	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1343	C₂H₃Br	vinyl bromide	¹A^'	C_s
1344	CH₂FOH	fluoromethanol
1345	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1346	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1347	CHClCH₃	1-chloroethyl radical	²A	C₁
1348	C₂H₅F	fluoroethane	¹A^'	C_s
1349	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1350	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1351	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1352	C₄	Carbon tetramer	³Σ_g	D_∞h
1353	C₄	Carbon tetramer
1354	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1355	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1356	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1357	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1358	C₄H₄	cyclobutadiene	¹A_g	D_2h
1359	C₄H₄	cyclobutadiene	¹A_1g	D_4h
1360	C₄H₄	Tetrahedrane
1361	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1362	C₄H₆	1-Methylcyclopropene	¹A	C₁
1363	C₄H₆	Cyclobutene	¹A₁	C_2v
1364	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1365	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1366	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1367	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1368	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1369	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1370	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1371	C₄H₈	methylcyclopropane	¹A^'	C_s
1372	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1373	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1374	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1375	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1376	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1377	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1378	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1379	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1380	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1381	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1382	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1383	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1384	Li₃N	trilithium nitride	¹A^'	D_3h
1385	Li₃N	trilithium nitride	¹A₁	C_3v
1386	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1387	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1388	P₄	Phosphorus tetramer	¹A₁	T_d
1389	As₄	Arsenic tetramer	¹A₁	T_d
1390	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1391	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1392	H₂CNCN	cyanamide, methylene
1393	HNCCNH	Ethenediimine
1394	C₃H₃N	acrylonitrile	¹A^'	C_s
1395	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1396	CH₃N₃	methyl azide	¹A^'	C_s
1397	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1398	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1399	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1400	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1401	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1402	CH₅N₃	Guanidine	¹A	C₁
1403	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1404	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1405	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A	C₂
1406	H₂NCHCHNH₂	diaminoethylene
1407	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1408	CH₆N₃⁺	guanidinium	¹A₁	D₃
1409	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1410	CH₇N₃	triaminomethane
1411	C₄H₈	cyclobutane	¹A₁	D_2d
1412	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1413	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1414	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1415	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1416	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1417	N(SiH₃)₃	trisilylamine
1418	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1419	(CH₃)₃NH⁺	protonated trimethyl amine
1420	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1421	K₂O₂	dipotassium dioxide
1422	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1423	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1424	ONNO	NO dimer	¹A_g	trans C2H
1425	ONNO	NO dimer	¹A₁	cis C2V
1426	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1427	CO₃	Carbon trioxide	¹A₁	C_2v
1428	CO₃^--	carbonate	¹A₁^'	D_3h
1429	CS₃^--	Carbonotrithioate
1430	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1431	NO₃	Nitrogen trioxide	²B₂	one short, two long
1432	NO₃	Nitrogen trioxide	²B₂	one long, two short
1433	NO₃^-	nitrate anion	¹A₁^'	D_3h
1434	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1435	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1436	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1437	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1438	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1439	SO₃^--	Sulfate dianion
1440	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1441	SeO₃	selenium trioxide	¹A₁^'	D_3h
1442	SeO₃	selenium trioxide	¹A₁	C_2v
1443	S₄	Sulfur tetramer
1444	S₄	Sulfur tetramer
1445	S₄	Sulfur tetramer
1446	HCO₃^-	bicarbonate anion	¹A^'	C_s
1447	HNO₃	Nitric acid	¹A^'	C_s
1448	HSO₃	Hydroxysulfonyl radical	²A	C₁
1449	NH₂NO₂	nitramide	¹A^'	C_s
1450	C₃H₂O	Propadienal
1451	C₃H₂O	Propadienal
1452	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1453	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1454	H₂CO₃	Carbonic acid	¹A₁	C_2v
1455	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1456	H₂SO₃	Sulfurous acid	¹A^'	C_s
1457	H₂SO₃	Sulfurous acid	¹A^'	C_s
1458	C₂H₃NO	Nitrosoethylene
1459	CH₃NCO	methylisocyante
1460	HOCH₂CN	cyanomethanol
1461	CH₃COO^-	acetate anion	¹A^'	eclipsed
1462	CH₃COO^-	acetate anion		offset. at
1463	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1464	CH₃ONO	Methyl nitrite	¹A^'	C₁
1465	NH₂COOH	Carbamic acid	¹A^'	C_s
1466	NH₂COOH	Carbamic acid	¹A	C₁
1467	H₃BO₃	Boric acid	¹A^'	C_3h
1468	H₃AlO₃	Aluminum hydroxide
1469	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1470	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1471	C₃H₄O	allenol	¹A^'	C_s
1472	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1473	C₃H₄O	Methylketene	¹A^'	C_s
1474	CH₂CHCHO	Acrolein	¹A^'	C_s
1475	CH₂CHCHO	Acrolein
1476	NH₂CONH₂	Urea	¹A	C₂
1477	NH₂CONH₂	Urea	¹A^'	C_s
1478	NH₂CONH₂	Urea	¹A₁	C_2v
1479	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1480	NH₂CSNH₂	Thiourea	¹A	C₂
1481	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1482	C₂H₄O₂	1,3-dioxetane		C_2v
1483	CH₃COOH	Acetic acid	¹A^'	C_s
1484	CH₃OCHO	methyl formate	¹A^'	C_s
1485	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1486	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1487	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1488	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1489	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1490	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1491	HOCH₂OOH	hydroxy methyl peroxide	¹A	C₁
1492	CH₂C(OH)NH₂	1-amino vinyl alchohol
1493	CH₃C(OH)=NH	Ethaninidic acid
1494	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1495	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1496	CH₃CONH₂	Acetamide	¹A^'	C₁
1497	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1498	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1499	CH₃CSNH₂	Ethanethioamide
1500	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1501	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1502	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1503	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1504	C₃H₅OH	Cyclopropanol	¹A	C₁
1505	C₃H₆O	2-Propen-1-ol	¹A	C₁
1506	C₃H₆O	2-Propen-1-ol	¹A^'	C_s
1507	C₃H₆O	Acetone enol	¹A^'	C_s
1508	C₃H₆O	Oxetane	¹A₁	C_2v
1509	C₃H₆O	Propylene oxide	¹A	C₁
1510	CH₃CH₂CHO	Propanal	¹A^'	C_s
1511	CH₃COCH₃	Acetone	¹A₁	C_2v
1512	CH₃COCH₃	Acetone	¹A	C₂
1513	CH₃COCH₃	Acetone	³A^"	C_s
1514	CH₃COCH₃^-	acetone anion	²A^'	C_s
1515	C₃H₆S	Thietane	¹A^'	C_s
1516	C₃H₆S	Thiirane, methyl-	¹A	C₁
1517	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1518	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1519	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1520	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1521	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1522	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1523	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1524	HOCH₂CH₂NH₂	monoethanolamine	¹A^'	C_s
1525	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH out
1526	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1527	C₃H₇OH	1-Propanol	¹A^'	C_s
1528	C₃H₇OH	1-Propanol
1529	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1530	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1531	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1532	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1533	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1534	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1535	Li₂F₂	Lithium fluoride dimer
1536	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1537	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1538	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1539	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1540	FNO₂	Nitryl fluoride	¹A₁	C_2v
1541	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1542	ClNO₂	Nitryl chloride	¹A₁	C_2v
1543	ClONO	chlorine nitrite	¹A^'	CS cis
1544	BrONO	Bromine nitrite	¹A^'	CS trans
1545	BrONO	Bromine nitrite	¹A^'	CS cis
1546	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1547	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1548	CF₂O	Carbonic difluoride	¹A₁	C_2v
1549	CF₂O⁺	Carbonic difluoride cation
1550	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1551	CCl₂O	Phosgene	¹A₁	C_2v
1552	Cl₂CS	Thiophosgene	¹A₁	C_2v
1553	COBr₂	Carbonic dibromide	¹A₁	C_2v
1554	BF₃	Borane, trifluoro-	¹A^'	D_3h
1555	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1556	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1557	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1558	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1559	BF₃⁺	boron trifluoride cation
1560	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1561	BClF₂	Chlorodifluoroborane
1562	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1563	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1564	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1565	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1566	BCl₃⁺	Boron Trichloride cation
1567	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1568	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1569	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1570	BBr₃	Boron tribromide	¹A₁^'	D_3h
1571	ClO₃^-	chlorate anion	¹A₁	C_3v
1572	CF₃	Trifluoromethyl radical	²A₁	C_3v
1573	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1574	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1575	CF₂Cl	difluorochloromethyl radical
1576	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1577	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1578	CFCl₂	dichlorofluoromethyl radical
1579	CCl₃	Trichloromethyl radical	²A₁	C₃
1580	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1581	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1582	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1583	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1584	CBr₃	tribromomethyl radical
1585	FOOF	Perfluoroperoxide	¹A	C₂
1586	ClO₂F	Chloryl fluoride	¹A^'	C_s
1587	F₂SO	Thionyl Fluoride	¹A^'	C_s
1588	ClOOCl	Dichlorine dioxide	¹A	C₂
1589	FSSF	Difluorodisulfane	¹A	C₂
1590	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1591	SOCl₂	thionyl chloride	¹A^'	C_s
1592	SSCl₂	Thiothionyl chloride
1593	SeOCl₂	selenium oxychloride	¹A^'	C_s
1594	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1595	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1596	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1597	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1598	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1599	NCl₃	nitrogen trichloride	¹A₁	C_3v
1600	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1601	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1602	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1603	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1604	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1605	ClSSCl	Disulfur dichloride	¹A	C₂
1606	SF₃	Sulfur trifluoride	²A^'	C_s
1607	SF₃	Sulfur trifluoride	²B₁	C_2v
1608	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1609	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1610	BrF₃	Bromine trifluoride	¹A₁	C_2v
1611	HClO₃	Chloric Acid	¹A^'	C_s
1612	HClO₃	Chloric Acid	¹A	C₁
1613	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1614	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1615	SiHF₃	trifluorosilane
1616	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1617	CDCl₃	trichloromethane-d	¹A₁	C_3v
1618	CHCl₃	Chloroform	¹A₁	C_3v
1619	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1620	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1621	CHFClBr	fluorochlorobromomethane	¹A	C₁
1622	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1623	CHF₂I	difluoroiodomethane
1624	CHBr₂F	dibromofluoromethane
1625	CHFClI	fluorochloroiodomethane
1626	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1627	CHBr₃	bromoform	¹A₁	C_3v
1628	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1629	AsF₃H⁺	Arsenic trifluoride, protonated
1630	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1631	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1632	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1633	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1634	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1635	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1636	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1637	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1638	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1639	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1640	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1641	CH₃COF	Acetyl fluoride	¹A^'	NULL
1642	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1643	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1644	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1645	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1646	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1647	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1648	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1649	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1650	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1651	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1652	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1653	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1654	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1655	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1656	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1657	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1658	CH₂CHCH₂F	Allyl Fluoride
1659	CH₂CHCH₂F	Allyl Fluoride
1660	CH₃CHCHF	trans-1-Fluoro-1-propene
1661	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1662	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1663	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1664	CH₂FCH₂OH	2-fluoroethanol
1665	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1666	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1667	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1668	CH₂FCH₂CH₃	1-Fluoropropane
1669	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1670	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1671	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1672	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1673	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1674	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1675	B₅H₉	pentaborane9
1676	C₅H₄	pentatetraene
1677	C₅H₅	cyclopentadienyl radical	²E₁^"	D_5h
1678	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1679	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1680	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1681	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1682	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1683	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1684	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1685	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1686	C₅H₆	Propellane	¹A₁	D_3h
1687	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1688	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1689	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1690	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1691	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1692	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1693	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1694	C₅H₈	1,4-Pentadiene	¹A	C₂
1695	C₅H₈	1-pentyne	¹A^'	C_s
1696	C₅H₈	2,3-Pentadiene	¹A	C₁
1697	C₅H₈	Bicyclo[1.1.1]pentane
1698	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1699	C₅H₈	Cyclopentene	¹A^'	C_s
1700	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1701	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1702	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1703	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1704	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1705	C₅H₁₀	Cyclopentane	¹A	C₁
1706	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1707	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1708	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1709	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1710	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1711	C₅H₁₂	Pentane	¹A₁	C_2v
1712	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1713	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1714	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1715	C₃H₂N₂	Malononitrile	¹A₁	C_s
1716	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1717	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1718	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1719	C₄H₄N	pyrrolide radical	²A₂	C_2v
1720	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1721	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1722	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1723	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1724	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1725	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1726	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1727	C₄H₅N	2H-pyrrole	¹A^'	C_s
1728	C₄H₅N	3H-pyrrole	¹A^'	C_s
1729	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1730	C₄H₅N	Pyrrole	¹A₁	C_2v
1731	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1732	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1733	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1734	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1735	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1736	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1737	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1738	C₅H₈	Spiropentane	¹A₁	D_2d
1739	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1740	C₄H₉N	Pyrrolidine	¹A^'	C_s
1741	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1742	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1743	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1744	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1745	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1746	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1747	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1748	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1749	C₃O₂	Carbon suboxide	¹A₁	C_2v
1750	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1751	B₂O₃	diboron trioxide
1752	B₂O₃	diboron trioxide
1753	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1754	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1755	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1756	CaCO₃	Calcium Carbonate	¹A^'	C_s
1757	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1758	PO₄^---	phosphate	¹A₁	T_d
1759	SO₄^--	sulfate	¹A₁	T_d
1760	HOONO₂	peroxy nitric acid	¹A	C₁
1761	HSO₄^-	bisulfate anion	¹A^'	C_s
1762	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1763	CHOCOOH	oxo acetic acid	¹A^'	C_s
1764	CHOOCHO	diformyl ether
1765	H₂SO₄	Sulfuric acid	¹A	C₁
1766	H₂SeO₄	Selenic acid	¹A	C₂
1767	C₃H₃NO	Isoxazole	¹A^'	C_s
1768	C₃H₃NO	Oxazole	¹A^'	C_s
1769	C₃H₃NS	Thiazole
1770	CH₃C(O)OO	acetyl peroxy radical	¹A^'	C_s
1771	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1772	H₃PO₄	Phosphoric Acid	¹A	C₃
1773	C₄H₄O	Furan	¹A₁	C₂
1774	C₄H₄O⁺	Furan cation	¹A₁	C₂
1775	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1776	C₄H₄S	Thiophene	¹A₁	C_2v
1777	C₄H₄Se	selenophene
1778	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1779	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1780	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1781	C₃H₄O₂	propanedial	¹A	C₁
1782	C₃H₄O₂	propenalol	¹A^'	C_s
1783	HOCHCCHOH	allenediol	¹A	C₂
1784	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1785	C₂H₄O₃	trioxolane124	¹A	C₂
1786	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1787	HOCH₂COOH	Hydroxyacetic acid	¹A	C₁
1788	CH₂CHCONH₂	Acrylamide	¹A	C_s
1789	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1790	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1791	H₂NCH₂COOH	Glycine	¹A^'	C_s
1792	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1793	C₄H₆O	cis-2-butenal	¹A	C_s
1794	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1795	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1796	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1797	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1798	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1799	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1800	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1801	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1802	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1803	CH₂CHSCHCH₂	Divinyl sulfide
1804	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1805	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1806	C₃H₆O₂	1,3-Dioxolane	¹A^'	C_s
1807	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1808	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1809	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1810	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1811	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1812	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1813	C₃H₇NO	dimethylformamide	¹A^'	C_s
1814	C₃H₇NO	dimethylformamide	¹A	C₁
1815	C₃H₇NO	dimethylformamide	¹A^'	CS methyls geared
1816	C₃H₇NO	Propanamide	¹A^'	C₁
1817	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1818	C₄H₈O	Cyclobutanol	¹A^'	C₁
1819	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1820	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1821	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1822	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1823	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1824	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1825	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1826	C₃H₈O₂	1,3-Propanediol	¹A	C₁
1827	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1828	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1829	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1830	C₃H₈O₂	Propylene glycol	¹A	C₁
1831	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1832	C₄H₁₀O	1-Butanol	¹A^'	C_s
1833	C₄H₁₀O	1-Butanol	¹A	C₁
1834	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1835	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1836	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1837	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1838	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1839	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1840	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1841	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1842	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1843	C₄H₉SH	1-Butanethiol
1844	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1845	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1846	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1847	FNO₃	Fluorine nitrate	¹A^'	C_s
1848	ClONO₂	Chlorine nitrate	¹A^'	C_s
1849	BrONO₂	Bromine nitrate	¹A^'	C_s
1850	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1851	ClO₄^-	perchlorate anion	¹A₁	T_d
1852	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1853	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1854	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1855	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1856	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1857	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1858	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1859	CF₄	Carbon tetrafluoride	¹A₁	T_d
1860	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1861	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1862	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1863	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1864	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1865	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1866	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1867	CCl₄	Carbon tetrachloride	¹A₁	T_d
1868	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1869	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1870	CBrCl₂F	bromodichlorofluoromethane
1871	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1872	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1873	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1874	CBr₂ClF	dibromochlorofluoromethane
1875	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1876	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1877	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1878	CBr₄	Carbon tetrabromide	¹A₁	T_d
1879	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1880	GeBr₄	Germanium tetrabromide
1881	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1882	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1883	SeF₄	Selenium tetrafluoride
1884	SCl₄	Sulfur tetrachloride
1885	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1886	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1887	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1888	CHBrCF₂	1-Bromo-2,2-difluoroethylene	¹A^'	C_s
1889	HClO₄	perchloric acid	¹A	C_s
1890	HSO₃F	Fluorosulfonic acid	¹A	C₁
1891	CF₃OH	trifluoromethanol	¹A^'	C_s
1892	CH₂ClCCCl	1,3-dichloropropyne
1893	CHCl₂CCH	3,3-dichloropropyne
1894	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1895	CHCl₂CHO	dichloroacetaldehyde
1896	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1897	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1898	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1899	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1900	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	¹A^'	C_s
1901	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1902	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1903	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1904	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1905	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1906	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1907	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1908	CH₂FCH₂CH₂F	1,3-difluoropropane
1909	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1910	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1911	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1912	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1913	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1914	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1915	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1916	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1917	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1918	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1919	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1920	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1921	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1922	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1923	C₂H₂N₂O	Furazan
1924	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1925	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1926	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1927	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1928	C₆H₄	Benzyne	¹A₁	C_2v
1929	C₆H₅	phenyl	²A₁	C_2v
1930	C₆H₅^-	phenyl anion	¹A₁	C_2v
1931	C₆H₆	Prismane
1932	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1933	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1934	C₆H₆	2,4-Hexadiyne	¹A_1G	D_3d
1935	C₆H₆	Benzene	¹A_1g	D_6h
1936	C₆H₆	Benzvalene	¹A₁	C_2v
1937	C₆H₆	Dewar Benzene
1938	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1939	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1940	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1941	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1942	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1943	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1944	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1945	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1946	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1947	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1948	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1949	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1950	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1951	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1952	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1953	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1954	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1955	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1956	C₆H₁₀	1-Hexyne	¹A^'	C_s
1957	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1958	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1959	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1960	C₆H₁₀	2-Hexyne	¹A^'	C₁
1961	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1962	C₆H₁₀	cyclohexene	¹A	C₂
1963	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1964	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1965	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1966	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1967	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1968	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1969	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1970	C₆H₁₂	(E)-2-Hexene	¹A^'	C_s
1971	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1972	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1973	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1974	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1975	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1976	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1977	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1978	C₆H₁₂	3-methylenepentane	¹A	C₁
1979	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1980	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A	C₁
1981	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1982	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1983	C₆H₁₂	Cyclohexane	¹A	twist boat
1984	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1985	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1986	C₆H₁₂	hex-1-ene	¹A^'	C_s
1987	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1988	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1989	C₆H₁₄	Hexane	¹A_g	C_2h
1990	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1991	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1992	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1993	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1994	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1995	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1996	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1997	CH₃N₅	5-Aminotetrazole	¹A	C₁
1998	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1999	C₄H₄N₂	Pyrazine	¹A_g	D_2h
2000	C₄H₄N₂	Pyridazine	¹A₁	C_2v
2001	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
2002	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
2003	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
2004	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
2005	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
2006	C₅H₅N	Pyridine	¹A₁	C_2v
2007	B₃N₃H₆	borazine	¹A₁^'	D_3h
2008	C₆H₆	Fulvene	¹A₁	C_2v
2009	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
2010	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
2011	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
2012	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
2013	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
2014	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
2015	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
2016	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
2017	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
2018	C₅H₉N	Pentanenitrile	¹A^'	C_s
2019	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
2020	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
2021	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
2022	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
2023	C₅H₁₁N	Piperidine	¹A^'	NH axial
2024	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
2025	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
2026	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
2027	C₂O₄^--	oxalate anion	¹A_g	D_2h
2028	C₂O₄^--	oxalate anion	¹A₁	D_2d
2029	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
2030	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
2031	C₃H₂O₃	vinylene carbonate
2032	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
2033	C₂H₃NO₃	Oxamic acid	¹A^'	H out
2034	C₂H₃NO₃	Oxamic acid	¹A^'	H in
2035	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
2036	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
2037	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
2038	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
2039	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
2040	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
2041	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
2042	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
2043	C₄H₅NO	3-Methylisoxazole	¹A	C₁
2044	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
2045	C₄H₅NS	4-Methylthiazole	¹A	C₁
2046	C₅H₆O	2H-Pyran
2047	C₅H₆O	2-methylfuran	¹A	C₁
2048	C₅H₆O	2-methylfuran	¹A^'	C_s
2049	C₅H₆O	3-Methylfuran	¹A^'	C_s
2050	C₅H₆O	Pentadienal
2051	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
2052	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
2053	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
2054	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
2055	C₄H₆O₂	2,3-Butanedione	¹A	C₂
2056	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
2057	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
2058	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
2059	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
2060	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
2061	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
2062	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
2063	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
2064	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
2065	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
2066	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
2067	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
2068	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_G	C_i
2069	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
2070	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
2071	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
2072	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
2073	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
2074	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
2075	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
2076	C₄H₇NO	Methacrylamide	¹A	C₁
2077	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
2078	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
2079	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
2080	C₃H₇ONO	Propyl nitrite	¹A	C₁
2081	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
2082	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
2083	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
2084	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2085	NH₂COOC₂H₅	Urethane	¹A	C₁
2086	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2087	C₅H₈O	Cyclopentanone	¹A	C₂
2088	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2089	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2090	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2091	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2092	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2093	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2094	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2095	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2096	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2097	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2098	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2099	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2100	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2101	C₄H₉NO	Butanamide	¹A	C₁
2102	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2103	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
2104	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2105	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2106	C₅H₁₀O	2-Pentanone	¹A^'	C_s
2107	C₅H₁₀O	2-Pentanone	¹A	C₁
2108	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2109	C₅H₁₀O	Cyclopentanol	¹A	C₁
2110	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2111	C₅H₁₀O	Pentanal	¹A^'	C₁
2112	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2113	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2114	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2115	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2116	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2117	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2118	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2119	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2120	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2121	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2122	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2123	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2124	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2125	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2126	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2127	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2128	C₅H₁₂O	2-Pentanol	¹A	C₁
2129	C₅H₁₂O	3-Pentanol	¹A	C₁
2130	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2131	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2132	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2133	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2134	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2135	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2136	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2137	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2138	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2139	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2140	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2141	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2142	C₄F₂	difluorobutadiyne
2143	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2144	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2145	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
2146	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2147	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
2148	B₂F₄	Diboron tetrafluoride	¹A	D₂
2149	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2150	B₂Cl₄	Diboron tetrachloride	¹A	C₁
2151	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2152	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
2153	C₂ClF₃	Ethene, chlorotrifluoro-
2154	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2155	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2156	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2157	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2158	C₂Br₄	tetrabromoethene
2159	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2160	SiF₅^-	silicon pentafluoride anion
2161	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2162	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2163	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2164	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2165	SF₅	Sulfur pentafluoride	²A₁	C_4v
2166	SF₅	Sulfur pentafluoride	²A^'	C_s
2167	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2168	BrF₅	bromine pentafluoride	¹A₁	C_4v
2169	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2170	ClF₅	chlorinepentafluoride	¹A₁^'	D_3h
2171	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2172	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2173	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2174	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2175	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2176	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2177	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2178	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2179	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2180	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2181	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2182	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2183	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2184	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2185	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2186	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2187	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2188	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2189	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2190	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2191	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2192	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2193	C₄H₈O₂	Butanoic acid	¹A	C₁
2194	C₆H₅CH₂	benzyl radical	²B₁	C_s
2195	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2196	C₇H₇	cycloheptatrienyl radical	²A^"	C_s
2197	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2198	C₆H₅CH₃	toluene	¹A^'	C_s
2199	C₇H₈	Norbornadiene	¹A₁	C_2v
2200	C₇H₁₂	Norbornane	¹A₁	C_2v
2201	C₇H₁₄	cycloheptane	¹A	C₂
2202	C₇H₁₆	2-methylhexane	¹A	C₁
2203	C₇H₁₆	3-methylhexane	¹A	C₁
2204	C₇H₁₆	heptane	¹A₁	C_2v
2205	CH(CN)₃	tricyanomethane
2206	HN=C=C(CN)₂	Dicyanoketenimine
2207	C₆H₇N	2-Methylpyridine	¹A^'	C_s
2208	C₆H₅NH₂	aniline	¹A^'	C_s
2209	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
2210	C₆H₁₃N	cyclohexanamine	¹A	C₁
2211	C₆H₁₅N	triethylamine	¹A	C₃
2212	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
2213	N₂O₅	Dinitrogen pentoxide		C₂
2214	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2215	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2216	C₅H₄O₂	furfural	¹A^'	OCCO cis
2217	C₅H₄O₂	furfural	¹A^'	OCCO trans
2218	C₆H₅O	phenoxy radical	²B₁	C_2v
2219	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
2220	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
2221	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
2222	C₅H₅NO	2-Pyridinol	¹A^'	C_s
2223	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
2224	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
2225	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
2226	C₅H₅NO	3-Pyridinol	¹A^'	C_s
2227	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
2228	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
2229	C₅H₅NO	4-Pyridinol	¹A^'	C_s
2230	C₆H₅OH	phenol	¹A^'	C_s
2231	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
2232	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2233	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2234	C₇H₁₀	Norbornene
2235	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2236	C₆H₁₂O	Oxepane
2237	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2238	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2239	F₂CCCF₂	tetrafluoroallene
2240	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2241	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2242	CF₃COCl	trifluoroacetyl chloride	¹A^'	C_s
2243	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2244	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2245	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2246	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2247	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2248	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2249	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	¹A	C₁
2250	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	¹A^'	C_s
2251	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2252	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2253	C₆H₅Br	bromobenzene	¹A₁	C_2v
2254	C₈H₆	Calicene	¹A₁	C_2v
2255	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2256	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2257	C₈H₆	Pentalene	¹A_g	C_2h
2258	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2259	C₈H₈	cubane	¹A_1G	O_h
2260	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2261	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2262	CH₃C₆H₄CH₃	meta-xylene	¹A^'	C_s
2263	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2264	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2265	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2266	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D₃
2267	C₈H₁₈	Octane	¹A_G	C_2h
2268	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2269	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2270	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2271	S₄N₄	Tetrasulfur tetranitride
2272	S₈	Octasulfur	¹A₁	D_4d
2273	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2274	C₄H₄N₂O₂	Uracil	¹A^'	C_s
2275	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2276	C₆H₅OCH₃	Anisole	¹A^'	C_s
2277	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2278	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2279	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2280	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2281	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2282	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2283	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2284	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	¹A^'	C_s
2285	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2286	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2287	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2288	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2289	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2290	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2291	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2292	C₆H₄Cl₂	1,4-dichlorobenzene
2293	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2294	C₉H₈	Indene	¹A^'	C_s
2295	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2296	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2297	C₉H₂₀	Nonane	¹A₁	C_2v
2298	C(CN)₄	tetracyanomethane	¹A₁	T_d
2299	C₅H₄N₄	purine	¹A	C_s
2300	C₈H₇N	Indole	¹A^'	C_s
2301	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2302	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2303	C₆H₅COOH	benzoic acid	¹A^'	C_s
2304	CH₃COC₆H₅	acetophenone	¹A	C₁
2305	CH₃COC₆H₅	acetophenone	¹A^'	C_s
2306	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2307	C₃F₆	hexafluoropropene
2308	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2309	C₈H₁₈O	1-Octanol
2310	C₁₀H₈	Azulene	¹A₁	C_2v
2311	C₁₀H₈	Azulene	¹A^'	C_s
2312	C₁₀H₈	naphthalene	¹A_g	D_2h
2313	C₁₀H₁₀	bullvalene
2314	C₁₀H₁₆	adamantane	¹A₁	T_d
2315	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2316	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
2317	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2318	C₄F₆	perfluorobutadiene	¹A	C₂
2319	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2320	C₃F₈	perfluoropropane	¹A₁	C_2v
2321	Fe(C₅H₅)₂	ferrocene	¹A₁^'	D_5h
2322	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2323	C₁₂H₈	Acenaphthylene	¹A₁	C_2v
2324	C₁₂H₈	biphenylene	¹A_g	D_2h
2325	C₁₂H₁₀	biphenyl	¹A	D₂
2326	C₁₂H₁₀	Heptalene	¹A	C₂
2327	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2328	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2329	S₂F₁₀	disulphur decafluoride
2330	C₁₃H₁₀	Fluorene
2331	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2332	C₁₄H₁₀	Phenanthrene	¹A₁	C_2v
2333	C₁₄H₁₄	Bibenzyl	¹A	C₂
2334	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2335	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2336	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2337	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2338	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2339	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	CaH⁺	Calcium monohydride cation	cah+
2	ScH₃	Scandium trihydride	sch3
3	Sn	Tin atom	sn
4	Sn⁺	Tin cation	sn+
5	SnH₄	Stannane	snh4
6	Sb	Antimony atom	sb
7	SbH	Antimony monohydride	sbh
8	SbH₃	Stibine	sbh3
9	Cr	Chromium atom	cr
10	Te	Tellurium atom	te
11	Te⁺	Tellurium atom cation	te+
12	TeH	Telluryl radical	teh
13	H₂Te	Hydrogen Telluride	h2te
14	Mn	Manganese atom	mn
15	I	Iodine atom	iodine
16	I^-	Iodine atom anion	iodine-
17	I⁺	Iodine atom cation	iodine+
18	HI	Hydrogen iodide	hi
19	HI⁺	Hydrogen iodide cation	hi+
20	H₂I⁺	Iodonium	h2i+
21	Xe	Xenon atom	xe
22	XeH⁺	Xenon, protonated	xeh+
23	Co	Cobalt atom	cobalt
24	Ni	Nickel atom	ni
25	AlP	Aluminum monophosphide	alp
26	SbN	Antimony nitride	sbn
27	CH₃NH₂⁺	methyl amine cation	ch3nh2+
28	TeO	Tellurium monoxide	teo
29	Te₂	Tellurium diatomic	te2
30	LiI	Lithium Iodide	lii
31	NaI	Sodium Iodide	nai
32	KI	Potassium Iodide	ki
33	ZnF⁺	Zinc monofluoride cation	znf+
34	AlI	Aluminum monoiodide	ali
35	SbF	Antimony monofluoride	sbf
36	SbCl	Antimony monochloride	sbcl
37	IO	Iodine monoxide	io
38	IF	Iodine monofluoride	if
39	ICl	Iodine monochloride	icl
40	IBr	Iodine monobromide	ibr
41	I₂	Iodine diatomic	i2
42	I₂⁺	Iodine diatomic cation	i2+
43	HOI	Hypoiodous acid	hoi
44	CH₃I	methyl iodide	ch3i
45	SiH₃I	Silyl Iodide	sih3i
46	C₃H₃	cyclopropenyl radical	cpr
47	HCNN	diazomethyl radical	hcnn
48	NH₂BHNH₂	diaminoborane	nh2bhnh2
49	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
50	SCTe	Carbon sulfide Telluride	scte
51	TeO₂	Tellurium Dioxide	teo2
52	CS₂H⁺	Carbon disulfide, protonated	cs2h+
53	HNNO	nitrosoazane	hnno
54	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
55	ICN	Cyanogen iodide	icn
56	INO	Nitrosyl iodide	ino
57	I₃^-	triiodide	i3-
58	HFCO⁺	formyl fluoride cation	hfco+
59	CH₂ClI	chloroiodomethane	ch2cli
60	CH₂BrI	bromoiodomethane	ch2bri
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	CHCl₂I	dichloroiodomethane	chcl2i
88	CHI₃	Iodoform	chi3
89	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
90	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
91	CH₂CFCH₃	2-fluoropropene	2fpro
92	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
93	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
94	C₂H₃N₃	1H-1,2,4-Triazole	c288880
95	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
96	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
97	C₄H₈O	Furan, tetrahydro-	thf
98	C₄H₁₀O⁺	1-Butanol cation	butanol1+
99	CCl₄⁺	Carbon tetrachloride cation	ccl4+
100	CF₃I	trifluoroiodomethane	cf3i
101	CCl₃I	trichloroiodomethane	ccl3i
102	CFClBrI	fluorochlorobromoiodomethane	cfclbri
103	CF₂I₂	difluorodiiodomethane	cf2i2
104	CCl₂I₂	dichlorodiiodomethane	ccl2i2
105	CBr₃I	tribromoiododmethane	cbr3i
106	CI₄	tetraiodomethane	ci4
107	SiI₄	silicon tetraiodide	sii4
108	CHClCCHCl	1,3-dichloroallene	chclcchcl
109	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
110	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
111	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
112	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
113	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
114	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
115	C₄H₉F	1-fluorobutane	butaf1
116	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
117	XeF₄	Xenon tetrafluoride	xef4
118	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
119	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
120	C₆H₆⁺	Benzene cation	c6h6+
121	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
122	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
123	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
124	C₅H₅N	E-2,4-pentadienenitrile	bdcn
125	Li₂CO₃	Lithium Carbonate	li2co3
126	C₄H₄O₂	2(5H)-Furanone	furanone
127	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
128	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
129	C₂FCl₃	fluorotrichloroethene	c2fcl3
130	SbCl₅	Antimony pentachloride	sbcl5
131	IF₅	pentafluoroiodine	if5
132	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
133	C₇H₈	cycloheptatriene	cht
134	C₇H₈	Quadricyclane	qucy
135	C₆H₅SH	Benzenethiol	phsh
136	C₅H₈O₂	Acetylacetone	acac
137	C₄H₈O₂S	Sulfolane	sulfolane
138	CH(C₂H₃)₃	trivinyl methane	tvm
139	C₆H₁₂O	hexanal	c6h12o
140	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
141	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
142	CH₃C₆H₄CH₃	paraxylene	pxylene
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