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

List of which calculations are completed at MP2 /6-311G*

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH	Helium hydride	²Σ	C_∞v
16	HeH⁺	Helium hydride cation	¹Σ	C_∞v
17	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
18	Li	Lithium atom	²S	K_h
19	Li^-	Lithium atom anion	¹S	K_h
20	Li⁺	Lithium atom cation	¹S	K_h
21	Na	Sodium atom	²S	K_h
22	Na^-	Sodium atom anion	¹S	K_h
23	Na⁺	Sodium atom cation	¹S	K_h
24	K	Potassium atom	²S	K_h
25	K^-	Potassium atom anion	¹S	K_h
26	K⁺	Potassium atom cation	¹S	K_h
27	Cu	Copper atom	²S	K_h
28	Cu^-	Copper atom anion	¹S	K_h
29	Cu⁺	Copper atom cation	¹S	K_h
30	LiH	Lithium Hydride	¹Σ	C_∞v
31	LiH^-	lithium hydride anion	²Σ	C_∞v
32	LiH⁺	lithium hydride cation	²Σ	C_∞v
33	NaH	sodium hydride	¹Σ	C_∞v
34	NaH^-	sodium hydride anion	²Σ	C_∞v
35	NaH⁺	sodium hydride cation	²Σ	C_∞v
36	KH	Potassium hydride	¹Σ	C_∞v
37	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
38	CuH	Copper monohydride	¹Σ	C_∞v
39	Be	Beryllium atom	¹S	K_h
40	Be^-	Beryllium atom anion	²P	K_h
41	Be⁺	Beryllium atom cation	²S	K_h
42	Mg	Magnesium atom	¹S	K_h
43	Mg^-	Magnesium atom anion	²P	K_h
44	Mg⁺	Magnesium atom cation	²S	K_h
45	Ca	Calcium atom	¹S	K_h
46	Ca^-	Calcium atom anion	²D	K_h
47	Ca⁺	Calcium atom cation	²S	K_h
48	Zn	Zinc atom	¹S	K_h
49	Zn^-	Zinc atom anion	²P	K_h
50	Zn⁺	Zinc atom cation	²S	K_h
51	BeH	beryllium monohydride	²Σ	C_∞v
52	BeH^-	berylium monohydride anion	¹Σ	C_∞v
53	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
54	MgH	magnesium monohydride	²Σ	C_∞v
55	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
56	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
57	CaH	Calcium monohydride	²Σ	C_∞v
58	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
59	ZnH	Zinc monohydride	²Σ	C_∞v
60	ZnH⁺	Zinc, protonated
61	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
62	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
63	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
64	BeH₂⁺	Beryllium dihydride cation
65	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
66	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
67	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
68	B	Boron atom	²P	K_h
69	B	Boron atom	⁴P	K_h
70	B^-	Boron atom anion	³P	K_h
71	B^-	Boron atom anion	¹D	K_h
72	B⁺	Boron atom cation	¹S	K_h
73	Al	Aluminum atom	²P	K_h
74	Al^-	Aluminum atom anion	³P	K_h
75	Al^-	Aluminum atom anion	¹D	K_h
76	Al⁺	Aluminum atom cation	¹S	K_h
77	Sc	Scandium atom	²D	K_h
78	Sc	Scandium atom	⁴F	K_h
79	Sc⁺	Scandium cation	³D	K_h
80	Ga	Gallium atom	²P
81	Ga^-	Gallium atom anion	³P	O_h
82	Ga⁺	Gallium atom cation	¹S
83	BH	Boron monohydride	¹Σ	C_∞v
84	BH	Boron monohydride	³Π	C_∞v
85	BH^-	boron monohydride anion	²Π	C_∞v
86	BH^-	boron monohydride anion	⁴Σ	C_∞v
87	BH⁺	boron monohydride cation	²Σ	C_∞v
88	AlH	aluminum monohydride	¹Σ	C_∞v
89	AlH^-	aluminum monohydride anion	²Π	C_∞v
90	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
91	ScH	Scandium monohydride	¹Σ	C_∞v
92	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
93	GaH	Gallium monohydride	¹Σ	C_∞v
94	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
95	BH₂	boron dihydride	²A₁	C_2v
96	BH₂^-	boron dihydride anion	³B₁	C_2v
97	BH₂^-	boron dihydride anion	¹A₁	C_2v
98	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
99	AlH₂	aluminum dihydride	²A₁	C_2v
100	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
101	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
102	BH₃	boron trihydride	¹A₁^'	D_3h
103	BH₃^-	boron trihydride anion	²A₂^"	D_3h
104	BH₃^-	boron trihydride anion	²A₁	C_3v
105	BH₃⁺	boron trihydride cation	²E^'	D_3h
106	BH₃⁺	boron trihydride cation	²B₂	C_2v
107	BH₃⁺	boron trihydride cation		C_2v
108	AlH₃	aluminum trihydride	¹A₁^'	D_3h
109	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
110	AlH₃^-	aluminum trihydride anion		C_3v
111	AlH₃⁺	aluminum trihydride cation	²E	D_3h
112	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
113	ScH₃	Scandium trihydride	¹A₁^'	D_3h
114	ScH₃	Scandium trihydride	¹A₁	C_3v
115	GaH₃	Gallium trihydride	¹A₁^'	D_3h
116	BH₄	borohydride	²B₂	C_2v
117	BH₄^-	borohydride anion	¹A₁	T_d
118	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
119	C	Carbon atom	³P₀	K_h
120	C	Carbon atom	³P₁	K_h
121	C^-	Carbon atom anion	⁴S	K_h
122	C^-	Carbon atom anion	²D	K_h
123	C⁺	Carbon atom cation	²P	K_h
124	Si	Silicon atom	³P	K_h
125	Si	Silicon atom	¹S	K_h
126	Si^-	Silicon atom anion	⁴S	K_h
127	Si⁺	Silicon atom cation	²P	K_h
128	Ti	Titanium atom	³F	K_h
129	Ti^-	Titanium atom anion	⁴F	K_h
130	Ti⁺	Titanium atom cation	²D	K_h
131	Ge	Germanium atom	³P	K_h
132	Ge^-	Germanium anion	⁴S	K_h
133	Ge⁺	Germanium cation	²P	K_h
134	CH	Methylidyne	²Π_1/2	C_∞v
135	CH	Methylidyne	⁴Σ^-	C_∞v
136	CH^-	methylidyne anion	³Σ	C_∞v
137	CH⁺	Methylidyne cation	¹Σ	C_∞v
138	SiH	Silylidyne	²Π	C_∞v
139	SiH^-	silicon monohydride anion	³Σ	C_∞v
140	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
141	GeH	germylidene	²Π	C_∞v
142	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
143	CH₂	Methylene	³B₁	C_2v
144	CH₂	Methylene	³Σ_G	D_∞h
145	CH₂	Methylene	¹A₁	C_2v
146	CH₂^-	methylene anion	²B₁	C_2v
147	CH₂⁺	methylene cation	²A₁	C_2v
148	CH₂⁺	methylene cation	²Π	D_∞h
149	SiH₂	silicon dihydride	¹A₁	C_2v
150	SiH₂	silicon dihydride	³B₁	C_2v
151	SiH₂^-	silicon dihydride anion	²B₁	C_2v
152	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
153	GeH₂	germylene	¹A₁	C_2v
154	GeH₂^-	germylene anion	²B₁	C_2v
155	CH₃	Methyl radical	²A₁	D_3h
156	CH₃^-	methyl anion	¹A₁	C_3v
157	CH₃⁺	methyl cation	¹A₁^'	D_3h
158	SiH₃	Silyl radical	²A₁	C_3v
159	SiH₃^-	Silyl anion	¹A₁	C_3v
160	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
161	GeH₃	Germyl radical	²A₁	C_3v
162	GeH₃⁺	germyl cation	¹A₁^'	D_3h
163	CD₄	methane-d4	¹A₁	T_d
164	CH₂D₂	methane-d2	¹A₁	C_2v
165	CH₃D	methane-d	¹A₁	C_3v
166	CH₄	Methane	¹A₁	T_d
167	CH₄^-	Methane anion	²A₁	T_d
168	CH₄^-	Methane anion	²A₁	C_3v
169	CH₄⁺	Methane cation	²B₁	C_2v
170	CH₄⁺	Methane cation	²T₂	T_d
171	CH₄⁺	Methane cation	²B₂	D_2d
172	CHD₃	methane-d3	¹A₁	C_3v
173	SiH₂D₂	silane-d2
174	SiH₄	Silane	¹A₁	T_d
175	SiH₄⁺	Silane cation	²B₁	C_2v
176	GeH₄	Germane	¹A₁	T_d
177	SiH₅⁺	Silane, protonated
178	N	Nitrogen atom	⁴S	K_h
179	N	Nitrogen atom	²D	K_h
180	N^-	Nitrogen atom anion	³S	K_h
181	N⁺	Nitrogen atom cation	³P	K_h
182	P	Phosphorus atom	⁴S	K_h
183	P^-	Phosphorus atom anion	³P	K_h
184	P⁺	Phosphorus atom cation	³P	K_h
185	V	Vanadium atom	⁴F	K_h
186	V⁺	Vanadium atom cation	⁵D	K_h
187	As	Arsenic atomic	⁴S	K_h
188	As^-	Arsenic anion	³P	K_h
189	As⁺	Arsenic cation	³P	K_h
190	NH	Imidogen	³Σ^-	C_∞v
191	NH	Imidogen	¹Σ⁺	C_∞v
192	NH^-	Imidogen anion	²Π	C_∞v
193	NH⁺	imidogen cation	²Π	C_∞v
194	PH	phosphorus monohydride	³Σ^-	C_∞v
195	PH	phosphorus monohydride	¹Δ	C_∞v
196	PH	phosphorus monohydride	¹Σ⁺	C_∞v
197	PH^-	phosphorus monohydride anion	²Π	C_∞v
198	PH⁺	phosphorus monohydride cation	²Π	C_∞v
199	AsH	Arsenic monohydride	³Σ	C_∞v
200	AsH	Arsenic monohydride	¹Σ	C_∞v
201	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
202	ND₂	Amidogen-d2	²B₁	C_2v
203	NH₂	Amino radical	²B₁	C_2v
204	NH₂^-	amino anion	¹A₁	C_2v
205	NH₂⁺	Amino cation	³B₁	C_2v
206	NH₂⁺	Amino cation	¹A₁	C_2v
207	PH₂	Phosphino radical	²B₁	C_2v
208	PH₂^-	Phosphino anion	¹A₁	C_2v
209	PH₂⁺	Phosphino cation	¹A₁	C_2v
210	AsH₂	Arsenic dihydride	²A₁	C_2v
211	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
212	ND₃	Ammonia-d3	¹A₁	C_3v
213	NH₃	Ammonia	¹A₁	C_3v
214	NH₃^-	Ammonia anion	²A₁	C_3v
215	NH₃⁺	ammonia cation	²A₂^"	D_3h
216	PH₃	Phosphine	¹A₁	C_3v
217	PH₃⁺	Phosphine cation	²A₁	C_3v
218	AsH₃	Arsine	¹A₁	C_3v
219	AsH₃⁺	Arsine cation	²A₁	C_3v
220	AsH₄⁺	Arsonium
221	NH₄	Ammonium radical
222	NH₄⁺	ammonium cation	¹A₁	T_d
223	PH₄	Phosphoranyl radical
224	PH₄⁺	phosphonium cation
225	O	Oxygen atom	³S	K_h
226	O^-	Oxygen atom anion	²P	K_h
227	O⁺	Oxygen atom cation	⁴S	K_h
228	S	Sulfur atom	³P	K_h
229	S	Sulfur atom
230	S^-	Sulfur atom anion	²P	K_h
231	S⁺	Sulfur atom cation	⁴S	K_h
232	Se	Selenium atom	³P	K_h
233	Se^-	Selenium atom anion	²P	K_h
234	Se⁺	Selenium atom cation	⁴S	K_h
235	DO	Hydroxyl-d	²Π	C_∞v
236	OH	Hydroxyl radical	²Π	C_∞v
237	OH^-	hydroxide anion	¹Σ	C_∞v
238	OH⁺	hydoxyl cation	³Σ	C_∞v
239	OH⁺	hydoxyl cation	¹Σ	C_∞v
240	DS	Mercapto-d	²Π	C_∞v
241	HS	Mercapto radical	²Π	C_∞v
242	HS^-	mercapto anion	¹Σ	C_∞v
243	HS⁺	sulfur monohydride cation	³Σ	C_∞v
244	HS⁺	sulfur monohydride cation	¹Π	C_∞v
245	CrH	Chromium hydride	⁶Σ	C_∞v
246	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
247	HSe	Selenium monohydride	²Π	C_∞v
248	HSe^-	selenium monohydride anion	¹Σ	C_∞v
249	HSe⁺	selenium monohydride cation	³Σ	C_∞v
250	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
251	D₂O	Deuterium oxide	¹A₁	C_2v
252	H₂O	Water	¹A₁	C_2v
253	H₂O^-	water anion	²A₁	C_2v
254	H₂O^-	water anion	²A^'	C_s
255	H₂O⁺	water cation	²B₁	C_2v
256	HDO	Water-d1	¹A₁	C_2v
257	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
258	H₂S	Hydrogen sulfide	¹A₁	C_2v
259	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
260	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
261	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
262	H₂Se	Hydrogen selenide	¹A₁	C_2v
263	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
264	H₃O⁺	hydronium cation	¹A₁	C_3v
265	H₃S⁺	Sulfonium cation	¹A₁	C_3v
266	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
267	F	Fluorine atom	²P	K_h
268	F^-	Fluorine atom anion	¹S	K_h
269	F⁺	Fluorine atom cation	³S	K_h
270	F⁺	Fluorine atom cation	¹D	K_h
271	Cl	Chlorine atom	²P	K_h
272	Cl^-	Chlorine atom anion	¹S	K_h
273	Cl^-	Chlorine atom anion		K_h
274	Cl⁺	Chlorine atom cation	³P	K_h
275	Cl⁺	Chlorine atom cation	¹D	K_h
276	Br	Bromine atom	²P	K_h
277	Br^-	Bromine atom anion	¹S	K_h
278	Br⁺	Bromine atom cation	³P	K_h
279	I	Iodine atom	²P	K_h
280	I^-	Iodine atom anion	¹S	K_h
281	I⁺	Iodine 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	HI	Hydrogen iodide	¹Σ	C_∞v
294	HI⁺	Hydrogen iodide cation
295	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
296	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
297	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
298	H₂I⁺	Iodonium
299	Ne	Neon atom	¹S	K_h
300	Ne	Neon atom
301	Ne^-	Neon atom anion	²S	K_h
302	Ne⁺	Neon atom cation	²P	K_h
303	Ar	Argon atom	¹S	K_h
304	Ar^-	Argon atom anion	²S	K_h
305	Ar⁺	Argon atom cation	²P	K_h
306	Fe	Iron atom	⁵D	K_h
307	Kr	Krypton atom	¹S	K_h
308	Kr⁺	Krypton cation	²P	K_h
309	HeLi⁺	Helium Lithium cation
310	NeH	neon hydrogen	²Σ	C_∞v
311	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
312	ArH⁺	Argon hydride cation	¹Σ	C_∞v
313	KrH⁺	Protonated Krypton	¹Σ	C_∞v
314	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
315	Li₂	Lithium diatomic	¹Σ_g	D_∞v
316	Li₂	Lithium diatomic	³Σ_u	D_∞v
317	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
318	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
319	NaLi	lithium sodium	¹Σ	C_∞v
320	NaLi^-	lithium sodium anion	²Σ	C_∞v
321	NaLi⁺	lithium sodium cation	²Σ	C_∞v
322	LiK	Lithium Potassium	¹Σ	C_∞v
323	Na₂	Sodium diatomic	¹Σ_g	D_∞h
324	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
325	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
326	NaK	Sodium Potassium	¹Σ	C_∞v
327	NaK⁺	Sodium Potassium diatomic cation		1
328	K₂	Potassium diatomic	¹Σ_g	D_∞h
329	Cu₂	Copper diatomic	¹Σ_g	D_∞h
330	LiBe	Lithium Beryllium	²Σ	C_∞v
331	LiMg	Lithium magnesium	²Σ	C_∞v
332	NaBe	Sodium Beryllium	²Σ	C_∞v
333	NaMg	Sodium Magnesium	²Σ	C_∞v
334	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
335	Be₂	Beryllium diatomic	³Π_g	D_∞h
336	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
337	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
338	BeMg	Beryllium Magnesium	¹Σ	C_∞v
339	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
340	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
341	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
342	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
343	LiB	Lithium boride	³Π	C_∞v
344	LiAl	Lithium Aluminum
345	NaAl	Sodium aluminum	¹Σ	C_∞v
346	B₂	Boron diatomic	³Σ_g	D_∞h
347	B₂	Boron diatomic	¹Σ_g	D_∞h
348	B₂	Boron diatomic	⁵Σ_u	D_∞h
349	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
350	B₂⁺	Boron diatomic cation	²Π	D_∞h
351	BAl	Boron Aluminum	³Σ	C_∞v
352	Al₂	Aluminum diatomic	³Σ_g	D_∞h
353	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
354	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
355	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
356	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
357	BGa	Boron Gallium	³Σ	C_∞v
358	AlGa	Aluminum Gallium	³Σ	C_∞v
359	AlGa	Aluminum Gallium	¹Σ	C_∞v
360	Ga₂	Gallium diatomic	³P_iu
361	HBBH	Diborane(2)	³Σ_G	D_∞h
362	LiBH₄	Lithium borohydride	¹A₁	C_3v
363	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
364	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
365	B₂H₆	Diborane	¹A_g	D_2h
366	B₂H₆⁺	Diborane cation
367	Al₂H₆	dialane	¹A_G	D_2h
368	Ga₂H₆	digallane	¹A_G	D_2h
369	LiC	Lithium Carbide	⁴Σ	C_∞v
370	CaC	Calcium monocarbide
371	BC	boron monocarbide	⁴Σ^-	C_∞v
372	BC	boron monocarbide	²Π	C_∞v
373	BC^-	boron monocarbide anion	³Π_u	C_∞v
374	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
375	BC⁺	boron monocarbide cation	³Σ	C_∞v
376	BC⁺	boron monocarbide cation	¹Σ	C_∞v
377	AlC	Aluminum carbide	⁴Σ	C_∞v
378	BSi	Boron silicide	⁴Σ	C_∞v
379	BSi	Boron silicide	²Σ	C_∞v
380	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
381	C₂	Carbon diatomic	³Π_u	D_∞h
382	C₂^-	carbon diatomic 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	¹Σ	C_∞v
402	ZnCH₂	Zinc methylene	³B₁	C_2v
403	ZnCH₂	Zinc methylene	¹A₁	C_2v
404	ZnCH₂	Zinc methylene	¹A^'	C_s
405	C₂H₂	Acetylene	¹Σ_g	D_∞h
406	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
407	C₂H₂⁺	acetylene cation
408	CCH₂	vinylidene	¹A₁	C_2v
409	CCH₂	vinylidene	³B₂	C_2v
410	H₂CC^-	vinylidene anion
411	HCCH^-	acetylene anion
412	HCCH^-	acetylene anion
413	Si₂H₂	disilyne
414	Si₂H₂	disilyne
415	Si₂H₂	disilyne
416	Si₂H₂	disilyne
417	CH₃Li	methyl lithium	¹A₁	C_3v
418	CuCH₃	monomethyl copper	¹A₁	C_3v
419	ZnCH₃	Zinc monomethyl	²A₁	C_3v
420	CH₂BH	methyleneborane	¹A₁	C_2v
421	C₂H₃	vinyl	²A^'	C_s
422	C₂H₃^-	vinyl anion	¹A^'	C_s
423	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
424	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
425	C₂H₄	Ethylene	¹A_g	D_2h
426	C₂H₄^-	Ethylene anion	²B_2g	D_2h
427	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
428	C₂H₄⁺	Ethylene cation	²B₃	D₂
429	CH₃CH	methylmethylene	³A^"	C_s
430	CH₂SiH₂	silaethylene	¹A₁	C_2v
431	Si₂H₄	Disilene
432	Si₂H₄	Disilene
433	Si₂H₄	Disilene
434	CH₃BH₂	methylborane	¹A^'	C_s
435	C₂H₅	Ethyl radical	²A^'	C_s
436	C₂H₅^-	Ethyl anion	¹A^'	C_s
437	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
438	C₂H₅⁺	Ethyl cation	¹A^'	C_s
439	C₂H₆	Ethane	¹A_1g	D_3d
440	C₂H₆	Ethane	¹A₁^'	D_3h
441	C₂H₆⁺	ethane cation	²B_g	C_2h
442	C₂H₆⁺	ethane cation	²A_g	C_i
443	C₂H₆⁺	ethane cation	²A_1g	D_3d
444	CH₃SiH₃	methyl silane	¹A₁	C₃
445	Si₂H₆	disilane	¹E_u	D_3d
446	GeH₃CH₃	methyl germane	¹A₁	C_3v
447	C₂H₇⁺	Ethane, protonated	¹A	C₂
448	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
449	LiN	Lithium Nitride	³Σ	C_∞v
450	LiN	Lithium Nitride	¹Σ	C_∞v
451	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
452	LiN⁺	Lithium Nitride cation	²Π	C_∞v
453	LiP	Lithium monophosphide
454	LiP	Lithium monophosphide
455	BeN	Beryllium mononitride	⁴Σ	C_∞v
456	BeN	Beryllium mononitride	²Π	C_∞v
457	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
458	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
459	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
460	MgN	Magnesium Nitride
461	MgN	Magnesium Nitride
462	BN^-	boron nitride anion	²Σ	C_∞v
463	AlN^-	aluminum mononitride anion	²Σ	C_∞v
464	AlN⁺	aluminum mononitride cation	²Π	C_∞v
465	BP	Boron monophosphide	³Π	C_∞v
466	BP	Boron monophosphide	¹Σ	C_∞v
467	AlP	Aluminum monophosphide	³Σ	C_∞v
468	AlP	Aluminum monophosphide	³Π	C_∞v
469	AlP	Aluminum monophosphide	¹Σ	C_∞v
470	GaN	Gallium mononitride	³Π	C_∞v
471	GaN	Gallium mononitride	¹Σ	C_∞v
472	GaP	Gallium monophosphide	³Σ	C_∞v
473	GaP	Gallium monophosphide	¹Σ	C_∞v
474	GaAs	Gallium arsenide	³Π
475	GaAs	Gallium arsenide	¹Σ
476	BN	boron nitride	³Π	C_∞v
477	BN	boron nitride	¹Σ	C_∞v
478	BN⁺	boron nitride cation	²Π	C_∞v
479	AlN	Aluminum nitride	³Π_i	C_∞v
480	AlN	Aluminum nitride	¹Σ	C_∞v
481	CN	Cyano radical	²Σ	C_∞v
482	CN^-	cyanide anion	¹Σ	C_∞v
483	CN⁺	Cyano cation	¹Σ	C_∞v
484	CP	Carbon monophosphide	²Σ	C_∞v
485	CP^-	carbon monophosphide anion	¹Σ	C_∞v
486	CP⁺	carbon monophosphide cation	³Σ	C_∞v
487	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
488	SiN	Silicon nitride	²Σ	C_∞v
489	SiN^-	silicon mononitride anion	¹Σ	C_∞v
490	SiN⁺	silicon mononitride cation	³Π	C_∞v
491	SiP	Silicon monophosphide	²Π	C_∞v
492	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
493	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
494	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
495	TiN	Titanium mononitride	²Σ	C_∞v
496	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
497	N₂	Nitrogen diatomic
498	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
499	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
500	PN	Phosphorus mononitride	¹Σ	C_∞v
501	PN^-	phosphorus nitride anion	²Π	C_∞v
502	PN⁺	phosphorus nitride cation	²Π	C_∞v
503	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
504	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
505	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
506	AsN	Arsenic mononitride	¹Σ	C_∞v
507	AsP	Arsenic monophosphide	¹Σ	C_∞v
508	As₂	Arsenic diatomic	¹Σ_g	D_∞h
509	HNB	hydrogen nitrogen boron	²Σ	C_∞v
510	HNC	hydrogen isocyanide	¹Σ	C_∞v
511	HCN	Hydrogen cyanide	¹Σ	C_∞v
512	HCN^-	Hydrogen cyanide anion	²A^'	C_s
513	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
514	HNC⁺	hydrogen isocyanide cation
515	HCP	Phosphaethyne	¹Σ	C_∞v
516	HCP⁺	Phosphaethyne cation
517	NNH	Dinitrogen monohydride	²A^'	C_s
518	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
519	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
520	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
521	LiNH₂	lithium amide
522	HBNH	Boranimine	¹Σ	C_∞v
523	CNH₂	Aminomethylidyne radical	²B₂	C_2v
524	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
525	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
526	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
527	HCNH	methyleneazane	²A^'	CS cis
528	HCNH	methyleneazane	²A^'	CS trans
529	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
530	H₂NN	Isodiazene
531	N₂H₂	(E)-diazene	¹A_g	C_2h
532	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
533	CH₂NH	Methanimine	¹A^'	C_s
534	CH₂NH⁺	Methanimine cation
535	CHNH₂	aminomethylene
536	CHNH₂⁺	Aminocarbene cation
537	CH₂PH	Phosphaethene	¹A^'	C_s
538	BH₂NH₂	Boranamine
539	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
540	N₂H₄	Hydrazine	¹A	C₂
541	N₂H₄⁺	hydrazine cation	²A_G	C_2h
542	P₂H₄	Diphosphine	¹A	C₂
543	CH₃NH₂	methyl amine	¹A^'	C_s
544	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
545	CH₃PH₂	Methyl phosphine	¹A^'	C_s
546	SiH₃NH₂	Silane, amino
547	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
548	BH₃PH₃	borane phosphine
549	BH₃NH₃	borane ammonia	¹A₁	C_3v
550	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
551	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
552	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
553	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
554	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
555	N₂H₇⁺	ammonia ammonium dimer
556	LiO	lithium oxide	²Σ	C_∞v
557	LiO^-	lithium oxide anion	¹Σ	C_∞v
558	LiO^-	lithium oxide anion	³Σ	C_∞v
559	LiO⁺	lithium oxide cation	³Σ	C_∞v
560	LiO⁺	lithium oxide cation	¹Σ	C_∞v
561	NaO	sodium monoxide	²Σ	C_∞v
562	NaO^-	sodium oxide anion	¹Σ	C_∞v
563	NaO⁺	sodium oxide cation	³Σ	C_∞v
564	KO	Potassium monoxide	²Σ	C_∞v
565	KO⁺	Potassium monoxide cation	³Σ	C_∞v
566	CuO	Copper Monoxide	²Π	C_∞v
567	LiSe	Lithium monoselenide
568	BeO	beryllium oxide	¹Σ	C_∞v
569	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
570	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
571	BeS	beryllium sulfide	¹Σ	C_∞v
572	MgO	magnesium oxide	¹Σ⁺	C_∞v
573	MgO^-	magnesium oxide anion	²Σ	C_∞v
574	MgO⁺	magnesium oxide cation	²Π	C_∞v
575	CaO	Calcium monoxide	¹Σ	C_∞v
576	MgS	magnesium sulfide	¹Σ	C_∞v
577	MgS^-	magnesium sulfide anion	²Σ	C_∞v
578	MgS⁺	magnesium sulfide cation	²Π	C_∞v
579	CaS	Calcium sulfide	¹Σ	C_∞v
580	ZnO	zinc monoxide	¹Σ	C_∞v
581	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
582	ZnS	Zinc sulfide	³Π	C_∞v
583	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
584	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
585	BO	boron monoxide	²Σ	C_∞v
586	BO^-	boron monoxide anion	¹Σ	C_∞v
587	AlO	Aluminum monoxide	²Σ	C_∞v
588	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
589	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
590	BS	boron sulfide	²Σ	C_∞v
591	BS^-	boron monosulfide anion	¹Σ	C_∞v
592	BS⁺	boron monosulfide cation	¹Σ	C_∞v
593	AlS	Aluminum sulfide	²Σ	C_∞v
594	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
595	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
596	ScO	Scandium monoxide	²Σ	C_∞v
597	GaO	Gallium monoxide	²Σ	C_∞v
598	GaS	Gallium monosulfide
599	BO⁺	boron monoxide cation	¹Σ	C_∞v
600	CO	Carbon monoxide	¹Σ	C_∞v
601	CO	Carbon monoxide	³Π	C_∞v
602	CO^-	carbon monoxide anion	²Π	C_∞v
603	CO⁺	carbon monoxide cation	²Σ	C_∞v
604	CS	carbon monosulfide	¹Σ	C_∞v
605	CS^-	carbon monosulfide anion	²Π	C_∞v
606	CS⁺	carbon monosulfide cation	²Σ	C_∞v
607	SiO	Silicon monoxide	¹Σ	C_∞v
608	SiO^-	silicon monoxide anion	²Π	C_∞v
609	SiO⁺	silicon monoxide cation	²Σ	C_∞v
610	SiS	silicon monosulfide	¹Σ	C_∞v
611	SiS^-	silicon monosulfide anion	²Π	C_∞v
612	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
613	TiO	Titanium monoxide	³Δ	C_∞v
614	CSe	Carbon monoselenide	¹Σ	C_∞v
615	CSe^-	Carbon monoselenide anion	²Π	C_∞v
616	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
617	GeO	Germanium monoxide	¹Σ	C_∞v
618	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
619	GeS	Germanium monosulfide	¹Σ	C_∞v
620	SiSe	Silicon Monoselenide
621	SiSe⁺	Silicon Monoselenide cation
622	GeSe	Germanium monoselenide
623	NO	Nitric oxide	²Π	C_∞v
624	NO^-	nitric oxide anion	³Σ	C_∞v
625	NO^-	nitric oxide anion	¹Δ	C_∞v
626	NO⁺	nitric oxide cation	¹Σ	C_∞v
627	NS	Mononitrogen monosulfide	²Π	C_∞v
628	NS^-	nitrogen sulfide anion	³Σ	C_∞v
629	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
630	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
631	PO	Phosphorus monoxide	²Π	C_∞v
632	PO^-	phosphorus monoxide anion	³Σ	C_∞v
633	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
634	PS	phosphorus sulfide	²Σ	C_∞v
635	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
636	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
637	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
638	VO	Vanadium monoxide	⁴Σ^-
639	AsO	Arsenic monoxide	²Π	C_∞v
640	NSe	Nitrogen monoselenide	²Π	C_∞v
641	AsS	Arsenic monosulfide	²Π	C_∞v
642	PSe	Phosphorus monoselenide	²Π	C_∞v
643	AsSe	Arsenic monoselenide	²Π	C_∞v
644	O₂	Oxygen diatomic	³Σ_g	D_∞h
645	O₂	Oxygen diatomic	¹Δ_g	D_∞h
646	O₂	Oxygen diatomic	¹Σ_u^-	D_∞h
647	O₂^-	oxygen diatomic anion	²Π	D_∞h
648	O₂^--	dioxygen dianion
649	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
650	SO	Sulfur monoxide	³Σ	C_∞v
651	SO	Sulfur monoxide	¹Σ	C_∞v
652	SO^-	sulfur monoxide anion	²Π	C_∞v
653	SO⁺	sulfur monoxide cation	²Π	C_∞v
654	S₂	Sulfur diatomic	³Σ_g	D_∞h
655	S₂	Sulfur diatomic	¹Σ	D_∞h
656	S₂^-	sulfur diatomic anion	²Π	D_∞h
657	S₂⁺	sulfur diatomic cation	²Π	D_∞h
658	SeO	Selenium monoxide	³Σ	C_∞v
659	SeO	Selenium monoxide	¹?	C_∞v
660	SeO^-	selenium monoxide anion	²Π	C_∞v
661	SeO⁺	selenium monoxide cation	²Π	C_∞v
662	SeS	Selenium monosulfide	³Σ	C_∞v
663	SeS^-	selenium monosulfide anion	²Π	C_∞v
664	SeS⁺	selenium monosulfide cation	²Π	C_∞v
665	Se₂	Selenium diatomic	³Σ_g	D_∞h
666	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
667	Se₂^-	selenium diatomic anion	²Π	D_∞h
668	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
669	LiOH	lithium hydroxide	¹Σ	C_∞v
670	NaOH	sodium hydroxide	¹Σ	C_∞v
671	KOH	Potassium hydroxide	¹Σ	C_∞v
672	BeOH	beryllium monohydroxide	²A^'	C_s
673	MgOH	magnesium hydroxide	²A^'	C_s
674	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
675	HBO	Boron hydride oxide	¹Σ	C_∞v
676	HBS	hydrogen boron sulfide	¹Σ	C_∞v
677	COH	Hydroxymethylidyne
678	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
679	HCO	Formyl radical	²A^'	C_s
680	HCO^-	formyl anion	¹A^'	C_s
681	HCO⁺	Formyl cation	¹Σ	C_∞v
682	HCS	Thioformyl radical	²A^'	C_s
683	HCS^-	Thioformyl anion	¹A^'	C_s
684	HCS^-	Thioformyl anion	³A^"	C_s
685	HCS⁺	Thioformyl cation	¹Σ	C_∞v
686	HNO	Nitrosyl hydride	¹A^'	C_s
687	HNO^-	Nitrosyl hydride anion	²A^"	C_s
688	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
689	NOH	Hydroxyimidogen	³A^"	C_s
690	NOH⁺	O-protonated nitric oxide	²A^'	C_s
691	HNS	Sulfur imide	¹A^'	C_s
692	HNS^-	Sulfur imide anion	²A	C_s
693	HO₂	Hydroperoxy radical	²A^"	C_s
694	HO₂^-	Hydroperoxy anion	¹A^'	C_s
695	HO₂⁺	Hydroperoxy cation	³A^"	C_s
696	HO₂⁺	Hydroperoxy cation	³Σ	C_∞v
697	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
698	HSO⁺	Sulfur Monoxide, S-protonated
699	SOH	Sulfur Hydroxide
700	SOH⁺	Sulfur Monoxide, protonated
701	HS₂	Thiosulfeno radical	²A^"	C_s
702	H₂CO	Formaldehyde	¹A₁	C_2v
703	H₂CO^-	formaldehyde anion	²A^'	C_s
704	H₂CO^-	formaldehyde anion
705	H₂CO⁺	formaldehyde cation	²B₂	C_2v
706	HOCH	hydroxycarbene	¹A^'	CS trans
707	HOCH	hydroxycarbene	¹A^'	CS cis
708	H₂CS	Thioformaldehyde	¹A₁	C_2v
709	H₂CS^-	thioformaldehyde anion
710	H₂CS^-	thioformaldehyde anion
711	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
712	H₂CSe	Selenoformaldehyde
713	H₂NO	nitroxide	²B₁	C_2v
714	H₂NO	nitroxide	²A^'	C_s
715	H₂O₂	Hydrogen peroxide	¹A	C₂
716	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
717	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
718	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
719	H₂OO	water oxide
720	HOSH	hydrogen thioperoxide
721	H₂S₂	Disulfane	¹A	C₂
722	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
723	H₂Se₂	hydrogen diselenide
724	CH₂OH	Hydroxymethyl radical	²A	C₁
725	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
726	CH₃O	Methoxy radical	²A^'	C₁
727	CH₃O^-	methoxy anion	¹A₁	C_3v
728	CH₃O⁺	Methoxy cation	³A₁	C_3v
729	CH₃S	thiomethoxy	²A^'	C_3v
730	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
731	NH₂OH	hydroxylamine	¹A^'	C_s
732	NH₂OH⁺	Hydroxylamine cation
733	NH₃O	Ammonia Oxide	¹A₁	C_3v
734	H₂POH	Phosphinous acid	¹A₁^'	CS trans
735	H₂POH	Phosphinous acid	¹A₁^'	CS cis
736	H₃PO	Phosphine oxide	¹A₁	C_3v
737	NH₂SH	Thiohydroxylamine
738	NH₂SH	Thiohydroxylamine
739	NH₃S	sulfidoazane
740	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
741	CH₃OH	Methyl alcohol	¹A^'	C_s
742	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
743	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
744	CH₃OH⁺	Methyl alcohol cation	²A	C₁
745	CH₃SH	Methanethiol	¹A^'	C_s
746	CH₃SH⁺	Methanethiol cation	²A^"	C_s
747	SiH₃OH	silanol
748	CH₃SeH	Methane selenol	¹A^'	C_s
749	NH₂OH₂⁺	protonated hydroxylamine
750	NH₃OH⁺	N-protonated hydroxylamine
751	H₂OH₂O	water dimer	¹A^'	C_s
752	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
753	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
754	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
755	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
756	LiF	lithium fluoride	¹Σ	C_∞v
757	LiCl	lithium chloride	¹Σ	C_∞v
758	LiCl^-	lithium chloride anion	²Σ	C_∞v
759	LiCl⁺	lithium chloride cation	²Π	C_∞v
760	NaF	sodium fluoride	¹Σ	C_∞v
761	NaF^-	sodium fluoride anion	²Σ	C_∞v
762	NaF⁺	sodium fluoride cation	²Σ	C_∞v
763	KF	Potassium Fluoride	¹Σ	C_∞v
764	NaCl	Sodium Chloride	¹Σ	C_∞v
765	NaCl^-	sodium chloride anion	²Σ	C_∞v
766	NaCl⁺	sodium chloride cation	²Π	C_∞v
767	KCl	Potassium Chloride	¹Σ	C_∞v
768	CuF	Copper monofluoride	¹Σ	C_∞v
769	LiBr	Lithium Bromide	¹Σ	C_∞v
770	LiBr^-	lithium bromide anion	²Σ	C_∞v
771	LiBr⁺	lithium bromide cation	²Π	C_∞v
772	CuCl	Copper monochloride	¹Σ	C_∞v
773	NaBr	Sodium Bromide	¹Σ	C_∞v
774	NaBr^-	sodium bromide anion	²Σ	C_∞v
775	NaBr⁺	sodium bromide cation	²Π	C_∞v
776	KBr	Potassium Bromide	¹Σ	C_∞v
777	LiI	Lithium Iodide
778	NaI	Sodium Iodide
779	LiF^-	lithium fluoride anion	²Σ	C_∞v
780	LiF⁺	lithium fluoride cation	²Π	C_∞v
781	BeF	Beryllium monofluoride	²Σ	C_∞v
782	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
783	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
784	BeCl	beryllium monochloride	²Σ	C_∞v
785	MgF	Magnesium monofluoride	²Σ	C_∞v
786	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
787	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
788	CaF	Calcium monofluoride	²Σ	C_∞v
789	MgCl	magnesium monochloride	²Σ	C_∞v
790	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
791	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
792	CaCl	calcium monochloride	²Σ	C_∞v
793	TiCl	Titanium Monochloride	⁴Σ	C_∞v
794	ZnF	Zinc monofluoride	²Σ	C_∞v
795	ZnF^-	Zinc monofluoride anion	¹Σ	C_∞v
796	ZnCl	Zinc monochloride	²Σ	C_∞v
797	CaBr	Calcium monobromide
798	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
799	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
800	BF	Boron monofluoride	¹Σ	C_∞v
801	BF^-	Boron monofluoride anion	²Π	C_∞v
802	BF⁺	Boron monofluoride cation	²Σ	C_∞v
803	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
804	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
805	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
806	BCl	boron monochloride	¹Σ	C_∞v
807	BCl^-	boron monochloride anion	²Π	C_∞v
808	BCl⁺	boron monochloride cation	²Σ	C_∞v
809	AlCl	Aluminum monochloride	¹Σ	C_∞v
810	AlCl^-	aluminum monochloride anion	²Π	C_∞v
811	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
812	ScF	Scandium monofluoride	¹Σ	C_∞v
813	ScF	Scandium monofluoride	³Δ	C_∞v
814	BBr	Boron monobromide	¹Σ	C_∞v
815	GaF	Gallium monofluoride	¹Σ	C_∞v
816	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
817	AlBr	Aluminum monobromide
818	GaCl	Gallium monochloride	¹Σ_G	C_∞v
819	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
820	GaBr	Gallium monobromide
821	CF	Fluoromethylidyne	²Π	C_∞v
822	CF^-	carbon monofluoride anion	³Σ	C_∞v
823	CF^-	carbon monofluoride anion	¹Σ	C_∞v
824	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
825	CCl	carbon monochloride	²Π	C_∞v
826	CCl^-	carbon monochloride anion	³Σ	C_∞v
827	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
828	SiF	silicon monofluoride	²Π	C_∞v
829	SiF^-	silicon monofluoride anion	³Σ	C_∞v
830	SiF^-	silicon monofluoride anion	¹Σ	C_∞v
831	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
832	SiCl	Clorosilylidyne	²Π	C_∞v
833	SiCl^-	silicon monochloride anion	³Σ	C_∞v
834	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
835	CBr	Carbon monobromide	²Π	C_∞v
836	GeF	Germanium monofluoride	²Π	C_∞v
837	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
838	GeCl	Germanium monochloride	²Π	C_∞v
839	GeCl⁺	Germanium monochloride cation
840	SiBr	Silicon monobromide	²Π	C_∞v
841	SiBr⁺	Silicon monobromide cation
842	NF	nitrogen fluoride	³Σ	C_∞v
843	NF	nitrogen fluoride	¹Σ	C_∞v
844	NF^-	nitrogen monofluorine anion	²Π	C_∞v
845	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
846	NCl	nitrogen monochloride	³Σ	C_∞v
847	NCl	nitrogen monochloride	¹Σ	C_∞v
848	NCl^-	nitrogen monochloride anion	²Π	C_∞v
849	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
850	PF	phosphorus monofluoride	³Σ	C_∞v
851	PF	phosphorus monofluoride	¹Δ	C_∞v
852	PF	phosphorus monofluoride	¹Σ	C_∞v
853	PF^-	phosphorus monofluoride anion	²Π	C_∞v
854	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
855	PCl	phosphorus chloride	³Σ	C_∞v
856	PCl	phosphorus chloride	¹Σ	C_∞v
857	PCl^-	phosphorus monochloride anion	²Π	C_∞v
858	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
859	AsF	Arsenic monofluoride	³Σ	C_∞v
860	AsF	Arsenic monofluoride	¹Δ	C_∞v
861	AsF	Arsenic monofluoride	¹Σ	C_∞v
862	NBr	nitrogen monobromide	³Σ^-	C_∞v
863	AsCl	Arsenic monochloride	³Σ	C_∞v
864	PBr	Phosphorus monobromide
865	FO	Oxygen monofluoride	²Π	C_∞v
866	FO^-	flourine oxide anion	¹Σ	C_∞v
867	FO⁺	fluorine monoxide cation	³Σ	C_∞v
868	ClO	Monochlorine monoxide	²Π	C_∞v
869	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
870	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
871	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
872	SF	Monosulfur monofluoride	²Π	C_∞v
873	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
874	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
875	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
876	SCl	sulfur monochloride	²Π	C_∞v
877	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
878	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
879	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
880	BrO	Bromine monoxide	²Π	C_∞v
881	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
882	BrO⁺	Bromine monoxide cation
883	SBr	Sulfur monobromide radical
884	SBr⁺	Sulfur monobromide cation
885	SeCl	Selenium monochloride	²Π	C_∞v
886	SeBr	Selenium monobromide
887	BrCl	Bromine monochloride	¹Σ	C_∞v
888	F₂	Fluorine diatomic	¹Σ_g	D_∞h
889	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
890	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
891	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
892	ClF^-	clorine monofluoride anion	²Σ	C_∞v
893	ClF⁺	clorine monofluoride cation	²Π	C_∞v
894	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
895	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
896	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
897	BrF	Bromine monofluoride	¹Σ	C_∞v
898	BrF^-	bromine fluoride anion	²Σ	C_∞v
899	BrF⁺	bromine fluoride cation	²Π	C_∞v
900	BrCl^-	bromine chloride anion	²Σ	C_∞v
901	BrCl⁺	bromine chloride cation	²Π	C_∞v
902	IF	Iodine monofluoride	¹Σ	C_∞v
903	Br₂	Bromine diatomic	¹Σ_g	D_∞h
904	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
905	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
906	ICl	Iodine monochloride	¹Σ	C_∞v
907	IBr	Iodine monobromide	¹Σ	C_∞v
908	I₂	Iodine diatomic	¹Σ_g	D_∞h
909	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
910	HCF	Fluoromethylene	¹A^'	C_s
911	HCF	Fluoromethylene	³A^"	C_s
912	HCCl	Chloromethylene	¹A^'	C_s
913	HCCl	Chloromethylene	³A^"	C_s
914	HCCl	Chloromethylene	³Σ	C_∞v
915	HSiF	fluorosilylene
916	HSiCl	Chlorosilylene
917	HSiBr	monobromosilylene
918	CHBr	bromomethylene	¹A^'	C_s
919	CHBr	bromomethylene	³A^"	C_s
920	HOF	Hypofluorous acid	¹A^'	C_s
921	DOCl	Hypochlorous acid-d	¹A^'	C_s
922	HOCl	hypochlorous acid	¹A^'	C_s
923	HOCl⁺	hypochlorous acid cation
924	HOBr	Hypobromous acid	¹A^'	C_s
925	HOBr⁺	Hypobromous acid cation	²A^"	C_s
926	F₂H⁺	Fluorine, protonated	¹A^'	C_s
927	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
928	ClFH⁺	Chlorine fluoride, F-protonated
929	FClH⁺	Chlorine fluoride, Cl-protonated
930	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
931	CH₂Br	bromomethyl radical	²A^'	C_s
932	CH₂Br	bromomethyl radical
933	CH₂F	fluoromethyl radical	²A	C_s
934	CH₂F⁺	fluoromethyl cation
935	CH₂Cl⁺	chloromethyl cation
936	CH₂Cl	chloromethyl radical	²A^'	C_s
937	CH₂Cl	chloromethyl radical	²B₁	C_2v
938	NH₂F	monofluoroamine	¹A^'	C_s
939	NH₂Cl	chloramine	¹A^'	C_s
940	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
941	CH₃F⁺	methyl fluoride cation
942	CD₃F	methylfluoride-d3	¹A₁	C_3v
943	CH₃F	Methyl fluoride	¹A₁	C_3v
944	CD₃Cl	methyl chloride d3	¹A₁	C_3v
945	CH₃Cl	Methyl chloride	¹A₁	C_3v
946	CH₃Cl⁺	Methyl chloride cation
947	SiH₃F	monofluorosilane	¹A₁	C_3v
948	SiH₃Cl	chlorosilane	¹A₁	C₁
949	CH₃Br	methyl bromide	¹A₁	C_3v
950	GeH₃F	monofluorogermane
951	GeH₃Cl	monochlorogermane
952	SiH₃Br	bromosilane	¹A₁	C_3v
953	CH₃I	methyl iodide	¹A₁	C_3v
954	NH₃Cl⁺	protonated monochloroammonia
955	CH₃ClH⁺	methyl chloride, protonated
956	NH₄Cl	Ammonium chloride
957	LiNe⁺	Lithium Neon cation
958	Ne₂	Neon diatomic	¹Σ_g	D_∞h
959	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
960	Ar₂	Argon diatomic	¹S_g	D_∞h
961	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
962	C₃	carbon trimer	¹Σ_g	D_∞h
963	C₃	carbon trimer	¹A₁	C_2v
964	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
965	C₃⁺	carbon trimer cation	²B₂	C_2v
966	SiC₂	Silicon dicarbide
967	C₃H₃	cyclopropenyl radical	²A^'	C_s
968	C₃H₃	Propargyl radical	²B₁	C_s
969	C₃H₃^-	Propargyl anion	¹A^'	C_s
970	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
971	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
972	C₃H₄	cyclopropene	¹A₁	C_2v
973	CH₂CCH₂	allene	¹A₁	D_2d
974	CH₃CCH	propyne	¹A^'	C_3v
975	C₃H₅	Allyl radical	²A₂	C_2v
976	C₃H₅⁺	Allyl cation	¹A₁	C_2v
977	CH₃CHCH	1-propenyl radical	²A^'	C_s
978	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
979	C₃H₆	Cyclopropane	¹A₁^'	D_3h
980	CH₂CHCH₃	Propene	¹A^'	C_s
981	C₃H₇	n-Propyl radical	²A^"	C₁
982	C₃H₇⁺	cyclopropane, protonated
983	CH₃CHCH₃	Isopropyl radical	²A	C₂
984	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
985	C₃H₈	Propane	¹A₁	C_2v
986	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
987	Si₃H₈	trisilane
988	LiCN	lithium cyanide	¹Σ	C*V LiCN
989	KCN	Potassium cyanide	¹Σ	C_∞v
990	KCN	Potassium cyanide	¹Σ	C_∞v
991	KCN	Potassium cyanide	¹A^'	C_s
992	ZnCN	Zinc monocyanide	²Σ	C_∞v
993	ZnNC	Zinc isocyanide	²Σ	C_∞v
994	AlCN	Aluminum monocyanide
995	AlNC	Aluminum isocyanide
996	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
997	CNN	Diazocarbene
998	NCN	Cyanoimidogen	³Σ_g	D_∞h
999	NCN	Cyanoimidogen	¹Σ_g	D_∞h
1000	N₃	azide radical	²Π_g	D_∞h
1001	N₃^-	azide anion	¹Σ_G	D_∞h
1002	N₃⁺	azide cation	³Σ_g	D_∞h
1003	N₃⁺	azide cation	³Σ	C_∞v
1004	HN₃	hydrogen azide	¹A^'	C_s
1005	HN₃⁺	Hydrazoic acid cation
1006	HNCNH	diiminomethane	¹A	C₂
1007	CH₂N₂	diazirine	¹A₁	C_2v
1008	CH₂NN	diazomethane	¹A₁	C_2v
1009	NH₂CN	cyanamide	¹A^'	C_s
1010	NH₂CN	cyanamide	¹A₁	C_2v
1011	HNNNH⁺	1,2-Triazadienium
1012	NH₂NN⁺	hydrazoic acid, protonated
1013	CH₃CN	Acetonitrile	¹A₁	C_3v
1014	CH₃CN^-	acetonitrile anion	²E	C_3v
1015	CH₃CN^-	acetonitrile anion	²A^'	C_s
1016	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1017	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1018	CH₃NC	methyl isocyanide	¹A₁	C_3v
1019	CHNCH₂	2H-Azirine
1020	CHNHCH	1H-Azirine
1021	H₂CCNH	Ethenimine
1022	H₂CNCH	methyleneaminomethylene
1023	HCCNH₂	Ethynamine
1024	HCNCH₂⁺	2H-Azirine cation
1025	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1026	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1027	NH₂CNH⁺	cyanamide, cn protonated
1028	NH₃CN⁺	cyanamide, amine protonated
1029	CH₂CHNH	vinylazine	²A^"	CS trans
1030	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1031	NHCHNH₂	aminomethanimine	¹A	C₁
1032	C₂H₅N	Aziridine	¹A^'	C₁
1033	CH₂CHNH₂	aminoethene	¹A	C₁
1034	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1035	CH₃CHNH	ethanimine	¹A^'	CS NH up
1036	CH₃CHNH	ethanimine	¹A^'	CS NH down
1037	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1038	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1039	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1040	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1041	CH₃CH₂NH₂	Ethylamine
1042	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1043	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1044	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1045	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1046	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1047	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1048	Na₂O	disodium monoxide	¹Σ_g	Linear
1049	Na₂O	disodium monoxide	¹A₁	C_2v
1050	Na₂S	Sodium sulfide
1051	Na₂S	Sodium sulfide
1052	LiO₂	Lithium dioxide
1053	NaO₂	Sodium superoxide
1054	CCO	Dicarbon monoxide	³Σ	C_∞v
1055	CCO	Dicarbon monoxide	¹Π	C_∞v
1056	CNO^-	fulminate	¹Σ	C_∞v
1057	NCO	isocyanato radical	²Π	C_∞v
1058	NCO^-	cyanate	¹Σ	C_∞v
1059	SCN	thiocyanato radical	²Π	C_∞v
1060	SCN^-	thiocyanide anion	¹Σ	C_∞v
1061	BO₂	Boron dioxide	²A^'	D_∞h
1062	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1063	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1064	BO₂⁺	Boron dioxide cation	¹Π_g	D_∞h
1065	N₂O	Nitrous oxide	¹Σ	C_∞v
1066	N₂O^-	Nitrous oxide anion	²A^'	C_s
1067	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1068	NNS	Nitrogen sulfide	¹Σ	C_∞v
1069	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1070	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1071	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1072	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1073	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1074	OCS	Carbonyl sulfide	¹Σ	C_∞v
1075	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1076	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1077	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1078	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1079	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1080	TiO₂	Titanium dioxide	¹A₁	C_2v
1081	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1082	OCSe	Carbonyl selenide	¹Σ	C_∞v
1083	SCSe	Carbon sulfide selenide
1084	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1085	NO₂	Nitrogen dioxide	²A₁	C_2v
1086	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1087	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1088	NSO	sulfinyl amidogen
1089	PO₂	Phosphorus dioxide	²A₁	C_2v
1090	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1091	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1092	SNO	Nitrogen oxide sulfide
1093	AsO₂	Aresenic dioxide	²A₁	C_2v
1094	O₃	Ozone	¹A₁	C_s
1095	O₃^-	Ozone anion	²B₁	C_2v
1096	O₃⁺	Ozone cation	²A₁	C_2v
1097	SO₂	Sulfur dioxide	¹A₁	C_2v
1098	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1099	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1100	SSO	Disulfur monoxide	¹A^'	C_s
1101	S₃	Sulfur trimer	¹A₁	C_2v
1102	S₃	Sulfur trimer
1103	S₃^-	Sulfur trimer anion	²B₁	C_2v
1104	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1105	SeO₂	Selenium dioxide	¹A₁	C_2v
1106	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1107	HCCO	ketenyl radical	²Π	C_∞v
1108	HCCO	ketenyl radical	²A^"	C_s
1109	HCNO	fulminic acid	¹Σ	C_∞v
1110	HCNO	fulminic acid	¹A^'	C_s
1111	HNCO	Isocyanic acid	¹A^'	C_s
1112	HOCN	cyanic acid	¹A^'	C_s
1113	HNCS	Isothiocyanic acid
1114	HSCN	thiocyanic acid	¹A^'	C_s
1115	HCO₂^-	formate anion	¹A₁	C_2v
1116	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1117	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1118	HCOO	formate neutral radical	²A^'	C_s
1119	HOCO	Hydrocarboxyl radical	¹A^'	cis
1120	HOCO	Hydrocarboxyl radical	¹A^'	trans
1121	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1122	HNO₂	Nitrous acid	¹A^'	C_s
1123	HNO₂⁺	nitrous acid cation	²A^'	C_s
1124	O₃H⁺	protonated ozone	¹A^'	C_s
1125	O₃H⁺	protonated ozone
1126	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1127	C₂H₂O	Oxirene	¹A₁	C_2v
1128	CH₂CO	Ketene	¹A₁	C_2v
1129	CH₂CO⁺	Ketene cation	²B₁	C_2v
1130	HCCOH	ethynol	¹A^'	C_s
1131	CH₂CS	Thioketene
1132	Be(OH)₂	Beryllium hydroxide
1133	Be(OH)₂	Beryllium hydroxide
1134	Mg(OH)₂	Magnesium dihydroxide	¹A_g	C_2h
1135	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1136	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1137	NH₂NO	Nitrosamide	¹A	C₁
1138	CH₂O₂	Dioxirane	¹A₁	C_2v
1139	H₂COO	Dioxymethyl radical	²A^'	C_s
1140	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1141	HCOOH	Formic acid	¹A^'	C_s
1142	HCOOH	Formic acid
1143	H₂O₃	Hydrogen trioxide	¹A	C₂
1144	HSSSH	trisulfane	¹A	C₂
1145	HSSSH	trisulfane	¹A^'	C_s
1146	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1147	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1148	BH₃CO	Borane carbonyl	¹A₁	C_3v
1149	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1150	CH₂CHO	Vinyloxy radical	²A^"	C_s
1151	CH₂COH⁺	ketene, protonated
1152	CH₃CO	Acetyl radical	²A^'	C_s
1153	CH₃CO^-	Acetyl anion	¹A^'	C_s
1154	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1155	CH₂NOH	formaldoxime	¹A^'	C_s
1156	CH₃NO	nitrosomethane	¹A^'	C_s
1157	CHONH₂	formamide	¹A^'	Planar
1158	CHONH₂	formamide	¹A	Non-Planar
1159	CNOH₃	1,2-oxaziridine	¹A	C₁
1160	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1161	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1162	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1163	CHSNH₂	thioformamide
1164	NHCHSH	Methanimidothioic acid
1165	CH₂OOH	CH2OOH radical	²A	C₁
1166	CH₃OO	methylperoxy radical	²A^"	C_s
1167	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1168	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1169	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1170	C₂H₄O⁺	ethylene oxide cation
1171	CH₂CHOH	ethenol	¹A^'	C_s
1172	CH₃CHO	Acetaldehyde	¹A^'	C_s
1173	CH₃CHO⁺	acetaldehyde cation
1174	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1175	C₂H₄S	Thiirane	¹A₁	C_2v
1176	CH₂CHSH	Ethenethiol
1177	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1178	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1179	NH₂CHOH⁺	Formamide, O-protonated
1180	CH₂(OH)₂	methanediol	¹A	C₂
1181	CH₃OOH	Methyl peroxide	¹A	C₁
1182	CH₃SSH	Hydrogen methyl disulfide
1183	HSCH₂SH	Methanedithiol
1184	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1185	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1186	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1187	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1188	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1189	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1190	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1191	CH₃OCH₂	methoxymethyl radical	²A	C₁
1192	NH₂CH₂OH	aminomethanol
1193	CH₃CH₂OH	Ethanol	¹A^'	C_s
1194	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1195	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1196	CH₃CH₂SH	ethanethiol	¹A	C₁
1197	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1198	CH₃SCH₃⁺	dimethyl sulfide cation
1199	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1200	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1201	H₂OCH₃OH	water methanol dimer	¹A	C₁
1202	CuF₂	Copper difluoride	²Π_g	D_∞h
1203	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1204	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1205	FCN	Cyanogen fluoride	¹Σ	C_∞v
1206	ClCN	chlorocyanogen	¹Σ	C_∞v
1207	BrCN	Cyanogen bromide	¹Σ	C_∞v
1208	ICN	Cyanogen iodide	¹Σ	C_∞v
1209	FBO	Boron monofluoride monoxide
1210	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1211	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1212	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1213	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1214	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1215	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1216	BeBr₂	Beryllium bromide
1217	CaBr₂	Calcium dibromide
1218	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1219	FCO	Carbonyl fluoride	²A^'	C_s
1220	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1221	ClCO	carbonyl monochloride	²A^'	C_s
1222	BF₂	Boron difluoride radical	²A₁	C_2v
1223	FNO	Nitrosyl fluoride	¹A^'	C_s
1224	ClNO	Nitrosyl chloride	¹A^'	C_s
1225	FNS	Thionitrosyl fluoride	¹A^'	C_s
1226	FSN	Thiazyl fluoride	¹A^'	C_s
1227	OPCl	Phosphorus oxychloride
1228	BrNO	Nitrosyl bromide	¹A^'	C_s
1229	CF₂	Difluoromethylene	¹A₁	D_∞h
1230	CF₂	Difluoromethylene	³B₁	C_2v
1231	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1232	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1233	CFCl	chlorofluoromethylene	¹A^'	C_s
1234	SiF₂	Silicon difluoride	¹A₁	C_2v
1235	SiF₂	Silicon difluoride	³B₁	C_2v
1236	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1237	CCl₂	dichloromethylene	¹A₁	C_2v
1238	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1239	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1240	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1241	GeF₂	Germanium difluoride	¹A₁	C_2v
1242	GeCl₂	Germanium dichloride	¹A₁	C_2v
1243	CBr₂	dibromomethylene	¹A₁	C_2v
1244	CBr₂	dibromomethylene	³B₁	C_2v
1245	FOO	Dioxygen monofluoride radical	²A^"	C_s
1246	FOO⁺	Fluorine dioxide cation
1247	ClOO	chloroperoxy radical	²A^"	C_s
1248	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1249	OClO	Chlorine dioxide	²B₁	D_∞h
1250	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1251	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1252	ClSO	Sulfur chloride oxide	²A^"	C_s
1253	ClS₂	Sulfur chloride	²A^"	C_s
1254	BrOO	Bromine dioxide
1255	OBrO	Bromine dioxide radical	²B₁	C_2v
1256	NF₂	Difluoroamino radical	²B₁	C_2v
1257	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1258	PF₂	Phosphorus difluoride
1259	PF₂⁺	Phosphorus difluoride cation
1260	FClO	chlorosyl fluoride	¹A^'	C_s
1261	F₂O	Difluorine monoxide	¹A₁	C_2v
1262	ClOF	Chlorine hypofluorite	¹A^'	C_s
1263	SF₂	sulfur difluoride	¹A₁	C_2v
1264	SF₂^-	sulfur difluoride anion	²A^'	C_s
1265	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1266	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1267	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1268	SCl₂	Sulfur dichloride	¹A₁	C_2v
1269	SeF₂	Selenium difluoride
1270	BrOCl	Bromine hypochlorite	¹A^'	C_s
1271	SeCl₂	Selenium Dichloride
1272	SBr₂	Sulfur dibromide
1273	SeBr₂	Selenium dibromide
1274	BrOBr	Bromine oxide	¹A₁	C_2v
1275	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1276	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1277	Br₃^-	tribromide anion
1278	SFCl	Sulfur chloride fluoride
1279	HCCF	Fluoroacetylene	¹Σ	C_∞v
1280	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1281	HCCCl	Chloroacetylene	¹Σ	C_∞v
1282	HCCBr	bromoacetylene	¹Σ	C_∞v
1283	HFCO	formyl fluoride	¹A^'	C_s
1284	HFCO⁺	formyl fluoride cation	²A^'	C_s
1285	COHCl	Formyl chloride	¹A^'	C_s
1286	COHBr	Formyl bromide	¹A^'	C_s
1287	BHF₂	Difluoroborane	¹A₁	C_2v
1288	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1289	CHCl₂	dichloromethyl radical	²B₁	C_2v
1290	CHCl₂	dichloromethyl radical	²A^'	C_s
1291	CHF₂	difluoromethyl radical	²A	C_s
1292	CHF₂⁺	difluoromethyl cation
1293	CHFCl	Chlorofluoromethyl radical
1294	CHFCl⁺	Chlorofluoromethyl cation
1295	CHCl₂⁺	dichloromethyl cation
1296	CHBr₂	dibromomethyl radical
1297	HOClO	Chlorous acid	¹A	C₁
1298	HOClO	Chlorous acid	¹A^'	C_s
1299	NHF₂	difluoramine
1300	NHCl₂	dichloroamine
1301	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1302	CH₂FCl	fluorochloromethane	¹A^'	C_s
1303	SiH₂F₂	difluorosilane
1304	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1305	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1306	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1307	CH₂FI	fluoroiodomethane
1308	CH₂Br₂	dibromomethane	¹A₁	C_2v
1309	CH₂I₂	Diiodomethane
1310	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1311	CH₃MgBr	Methyl Magnesium Bromide
1312	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1313	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1314	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1315	C₂H₃Br	vinyl bromide	¹A^'	C_s
1316	CH₂FOH	fluoromethanol
1317	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1318	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1319	CHClCH₃	1-chloroethyl radical	²A	C₁
1320	C₂H₅F	fluoroethane	¹A^'	C_s
1321	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1322	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1323	C₂H₅I	Ethyl iodide
1324	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1325	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1326	C₄	Carbon tetramer	³Σ_g	D_∞h
1327	C₄	Carbon tetramer
1328	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1329	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1330	C₄H₂	Diacetylene	¹A_G	C_∞v
1331	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1332	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1333	C₄H₄	cyclobutadiene	¹A_g	D_2h
1334	C₄H₄	cyclobutadiene	¹A_1g	D_4h
1335	C₄H₄	Tetrahedrane
1336	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1337	C₄H₆	1-Methylcyclopropene	¹A	C₁
1338	C₄H₆	Cyclobutene	¹A₁	C_2v
1339	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1340	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1341	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1342	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1343	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1344	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1345	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1346	C₄H₈	methylcyclopropane	¹A^'	C_s
1347	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1348	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1349	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1350	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1351	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1352	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1353	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1354	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1355	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1356	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1357	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1358	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1359	Li₃N	trilithium nitride	¹A^'	D_3h
1360	Li₃N	trilithium nitride	¹A₁	C_3v
1361	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1362	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1363	P₄	Phosphorus tetramer	¹A₁	T_d
1364	As₄	Arsenic tetramer	¹A₁	T_d
1365	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1366	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1367	H₂CNCN	cyanamide, methylene
1368	HNCCNH	Ethenediimine
1369	C₃H₃N	acrylonitrile	¹A^'	C_s
1370	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1371	CH₃N₃	methyl azide	¹A^'	C_s
1372	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1373	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1374	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1375	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1376	CH₅N₃	Guanidine	¹A	C₁
1377	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1378	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1379	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A	C₂
1380	H₂NCHCHNH₂	diaminoethylene
1381	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1382	CH₆N₃⁺	guanidinium	¹A₁	D₃
1383	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1384	CH₇N₃	triaminomethane
1385	C₄H₈	cyclobutane	¹A₁	D_2d
1386	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1387	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1388	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1389	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1390	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1391	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1392	N(SiH₃)₃	trisilylamine
1393	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1394	(CH₃)₃NH⁺	protonated trimethyl amine
1395	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1396	Na₂O₂	disodium dioxide
1397	K₂O₂	dipotassium dioxide
1398	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1399	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1400	ONNO	NO dimer	¹A_g	trans C2H
1401	ONNO	NO dimer	¹A₁	cis C2V
1402	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1403	CO₃^--	carbonate	¹A₁^'	D_3h
1404	CS₃^--	Carbonotrithioate
1405	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1406	NO₃	Nitrogen trioxide	²B₂	one long, two short
1407	NO₃^-	nitrate anion	¹A₁^'	D_3h
1408	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1409	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1410	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1411	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1412	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1413	SO₃^--	Sulfate dianion
1414	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1415	SeO₃	selenium trioxide	¹A₁^'	D_3h
1416	SeO₃	selenium trioxide	¹A₁	C_2v
1417	S₄	Sulfur tetramer
1418	S₄	Sulfur tetramer
1419	S₄	Sulfur tetramer
1420	HCO₃^-	bicarbonate anion	¹A^'	C_s
1421	HCO₃^-	bicarbonate anion
1422	HNO₃	Nitric acid	¹A^'	C_s
1423	HSO₃	Hydroxysulfonyl radical	²A	C₁
1424	NH₂NO₂	nitramide	¹A^'	C_s
1425	C₃H₂O	Propadienal
1426	C₃H₂O	Propadienal
1427	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1428	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1429	H₂CO₃	Carbonic acid	¹A₁	C_2v
1430	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1431	H₂SO₃	Sulfurous acid	¹A^'	C_s
1432	CH₃NCO	methylisocyante
1433	HOCH₂CN	cyanomethanol
1434	CH₃COO^-	acetate anion	¹A^'	eclipsed
1435	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1436	CH₃ONO	Methyl nitrite	¹A^'	C₁
1437	NH₂COOH	Carbamic acid	¹A^'	C_s
1438	NH₂COOH	Carbamic acid	¹A	C₁
1439	H₃BO₃	Boric acid	¹A^'	C_3h
1440	H₃AlO₃	Aluminum hydroxide
1441	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1442	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1443	C₃H₄O	allenol	¹A^'	C_s
1444	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1445	C₃H₄O	Methylketene	¹A^'	C_s
1446	CH₂CHCHO	Acrolein	¹A^'	C_s
1447	CH₂CHCHO	Acrolein
1448	NH₂CONH₂	Urea	¹A	C₂
1449	NH₂CONH₂	Urea	¹A^'	C_s
1450	NH₂CONH₂	Urea	¹A₁	C_2v
1451	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1452	NH₂CSNH₂	Thiourea	¹A	C₂
1453	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1454	C₂H₄O₂	1,3-dioxetane		C_2v
1455	CH₃COOH	Acetic acid	¹A^'	C_s
1456	CH₃OCHO	methyl formate	¹A^'	C_s
1457	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1458	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1459	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1460	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1461	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1462	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1463	HOCH₂OOH	hydroxy methyl peroxide	¹A	C₁
1464	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1465	CH₂C(OH)NH₂	1-amino vinyl alchohol
1466	CH₃C(OH)=NH	Ethaninidic acid
1467	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1468	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1469	CH₃CONH₂	Acetamide	¹A^'	C₁
1470	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1471	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1472	CH₃CSNH₂	Ethanethioamide
1473	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1474	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1475	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1476	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1477	C₃H₅OH	Cyclopropanol	¹A	C₁
1478	C₃H₆O	2-Propen-1-ol	¹A	C₁
1479	C₃H₆O	Acetone enol	¹A^'	C_s
1480	C₃H₆O	Oxetane	¹A₁	C_2v
1481	C₃H₆O	Oxetane	¹A^'	C_s
1482	C₃H₆O	Propylene oxide	¹A	C₁
1483	CH₃CH₂CHO	Propanal	¹A^'	C_s
1484	CH₃COCH₃	Acetone	¹A₁	C_2v
1485	CH₃COCH₃	Acetone	³A^"	C_s
1486	CH₃COCH₃^-	acetone anion	²A^'	C_s
1487	C₃H₆S	Thietane	¹A^'	C_s
1488	C₃H₆S	Thiirane, methyl-	¹A	C₁
1489	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1490	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1491	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1492	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1493	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1494	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1495	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1496	HOCH₂CH₂NH₂	monoethanolamine	¹A^'	C_s
1497	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH out
1498	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1499	C₃H₇OH	1-Propanol	¹A^'	C_s
1500	C₃H₇OH	1-Propanol
1501	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1502	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1503	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1504	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1505	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1506	Li₂F₂	Lithium fluoride dimer
1507	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1508	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1509	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1510	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1511	FNO₂	Nitryl fluoride	¹A₁	C_2v
1512	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1513	ClNO₂	Nitryl chloride	¹A₁	C_2v
1514	ClONO	chlorine nitrite	¹A^'	CS cis
1515	BrONO	Bromine nitrite	¹A^'	CS trans
1516	BrONO	Bromine nitrite	¹A^'	CS cis
1517	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1518	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1519	CF₂O	Carbonic difluoride	¹A₁	C_2v
1520	CF₂O⁺	Carbonic difluoride cation
1521	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1522	CCl₂O	Phosgene	¹A₁	C_2v
1523	Cl₂CS	Thiophosgene	¹A₁	C_2v
1524	COBr₂	Carbonic dibromide	¹A₁	C_2v
1525	BF₃	Borane, trifluoro-	¹A^'	D_3h
1526	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1527	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1528	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1529	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1530	BF₃⁺	boron trifluoride cation
1531	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1532	BClF₂	Chlorodifluoroborane
1533	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1534	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1535	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1536	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1537	BCl₃⁺	Boron Trichloride cation
1538	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1539	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1540	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1541	BBr₃	Boron tribromide	¹A₁^'	D_3h
1542	ClO₃^-	chlorate anion	¹A₁	C_3v
1543	CF₃	Trifluoromethyl radical	²A₁	C_3v
1544	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1545	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1546	CF₂Cl	difluorochloromethyl radical
1547	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1548	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1549	CFCl₂	dichlorofluoromethyl radical
1550	CCl₃	Trichloromethyl radical	²A₁	C₃
1551	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1552	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1553	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1554	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1555	CBr₃	tribromomethyl radical
1556	FOOF	Perfluoroperoxide	¹A	C₂
1557	ClO₂F	Chloryl fluoride	¹A^'	C_s
1558	F₂SO	Thionyl Fluoride	¹A^'	C_s
1559	ClOOCl	Dichlorine dioxide	¹A	C₂
1560	FSSF	Difluorodisulfane	¹A	C₂
1561	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1562	SOCl₂	thionyl chloride	¹A^'	C_s
1563	SSCl₂	Thiothionyl chloride
1564	SeOCl₂	selenium oxychloride	¹A^'	C_s
1565	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1566	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1567	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1568	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1569	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1570	NCl₃	nitrogen trichloride	¹A₁	C_3v
1571	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1572	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1573	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1574	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1575	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1576	NI₃	Nitrogen triiodide
1577	PI₃	Phosphorus triiodide
1578	ClSSCl	Disulfur dichloride	¹A	C₂
1579	SF₃	Sulfur trifluoride	²A^'	C_s
1580	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1581	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1582	BrF₃	Bromine trifluoride	¹A₁	C_2v
1583	HClO₃	Chloric Acid	¹A^'	C_s
1584	HClO₃	Chloric Acid	¹A	C₁
1585	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1586	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1587	SiHF₃	trifluorosilane
1588	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1589	CDCl₃	trichloromethane-d	¹A₁	C_3v
1590	CHCl₃	Chloroform	¹A₁	C_3v
1591	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1592	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1593	CHFClBr	fluorochlorobromomethane	¹A	C₁
1594	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1595	CHBr₂F	dibromofluoromethane
1596	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1597	CHBr₃	bromoform	¹A₁	C_3v
1598	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1599	AsF₃H⁺	Arsenic trifluoride, protonated
1600	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1601	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1602	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1603	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1604	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1605	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1606	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1607	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1608	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1609	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1610	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1611	CH₃COF	Acetyl fluoride	¹A^'	NULL
1612	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1613	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1614	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1615	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1616	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1617	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1618	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1619	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1620	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1621	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1622	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1623	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1624	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1625	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1626	CH₂CHCH₂F	Allyl Fluoride
1627	CH₂CHCH₂F	Allyl Fluoride
1628	CH₃CHCHF	trans-1-Fluoro-1-propene
1629	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1630	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1631	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1632	CH₂FCH₂OH	2-fluoroethanol
1633	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1634	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1635	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1636	CH₂FCH₂CH₃	1-Fluoropropane
1637	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1638	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1639	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1640	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1641	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1642	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1643	B₅H₉	pentaborane9
1644	C₅H₄	pentatetraene
1645	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1646	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1647	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1648	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1649	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1650	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1651	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1652	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1653	C₅H₆	Propellane	¹A₁	D_3h
1654	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1655	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1656	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1657	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1658	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1659	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1660	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1661	C₅H₈	1,4-Pentadiene	¹A	C₂
1662	C₅H₈	1-pentyne	¹A^'	C_s
1663	C₅H₈	2,3-Pentadiene	¹A	C₁
1664	C₅H₈	Bicyclo[1.1.1]pentane
1665	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1666	C₅H₈	Cyclopentene	¹A^'	C_s
1667	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1668	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1669	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1670	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1671	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1672	C₅H₁₀	Cyclopentane	¹A	C₁
1673	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1674	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1675	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1676	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1677	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1678	C₅H₁₂	Pentane	¹A₁	C_2v
1679	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1680	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1681	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1682	C₃H₂N₂	Malononitrile	¹A₁	C_s
1683	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1684	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1685	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1686	C₄H₄N	pyrrolide radical	²A₂	C_2v
1687	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1688	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1689	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1690	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1691	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1692	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1693	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1694	C₄H₅N	2H-pyrrole	¹A^'	C_s
1695	C₄H₅N	3H-pyrrole	¹A^'	C_s
1696	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1697	C₄H₅N	Pyrrole	¹A₁	C_2v
1698	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1699	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1700	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1701	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1702	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1703	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1704	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1705	C₅H₈	Spiropentane	¹A₁	D_2d
1706	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1707	C₄H₉N	Pyrrolidine	¹A^'	C_s
1708	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1709	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1710	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1711	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1712	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1713	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1714	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1715	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1716	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1717	B₂O₃	diboron trioxide
1718	B₂O₃	diboron trioxide
1719	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1720	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1721	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1722	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1723	PO₄^---	phosphate	¹A₁	T_d
1724	SO₄^--	sulfate	¹A₁	T_d
1725	HOONO₂	peroxy nitric acid	¹A	C₁
1726	HSO₄^-	bisulfate anion	¹A^'	C_s
1727	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1728	CHOCOOH	oxo acetic acid	¹A^'	C_s
1729	CHOOCHO	diformyl ether
1730	H₂SO₄	Sulfuric acid	¹A	C₁
1731	H₂SeO₄	Selenic acid	¹A	C₂
1732	C₃H₃NO	Isoxazole	¹A^'	C_s
1733	C₃H₃NO	Oxazole	¹A^'	C_s
1734	C₃H₃NS	Thiazole
1735	CH₃C(O)OO	acetyl peroxy radical	¹A^'	C_s
1736	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1737	H₃PO₄	Phosphoric Acid	¹A	C₃
1738	C₄H₄O	Furan	¹A₁	C₂
1739	C₄H₄O⁺	Furan cation	¹A₁	C₂
1740	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1741	C₄H₄S	Thiophene	¹A₁	C_2v
1742	C₄H₄Se	selenophene
1743	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1744	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1745	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1746	C₃H₄O₂	propanedial	¹A	C₁
1747	C₃H₄O₂	propenalol	¹A^'	C_s
1748	HOCHCCHOH	allenediol	¹A	C₂
1749	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1750	C₂H₄O₃	trioxolane124	¹A	C₂
1751	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1752	CH₂CHCONH₂	Acrylamide	¹A	C_s
1753	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1754	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1755	H₂NCH₂COOH	Glycine	¹A^'	C_s
1756	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1757	C₄H₆O	cis-2-butenal	¹A	C_s
1758	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1759	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1760	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1761	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1762	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1763	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1764	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1765	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1766	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1767	CH₂CHSCHCH₂	Divinyl sulfide
1768	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1769	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1770	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1771	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1772	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1773	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1774	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1775	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1776	C₃H₇NO	dimethylformamide	¹A^'	C_s
1777	C₃H₇NO	Propanamide	¹A^'	C₁
1778	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1779	C₄H₈O	Cyclobutanol	¹A^'	C₁
1780	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1781	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1782	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1783	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1784	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1785	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1786	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1787	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1788	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1789	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1790	C₃H₈O₂	Propylene glycol	¹A	C₁
1791	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1792	C₄H₁₀O	1-Butanol	¹A^'	C_s
1793	C₄H₁₀O	1-Butanol	¹A	C₁
1794	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1795	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1796	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1797	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1798	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1799	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1800	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1801	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1802	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1803	C₄H₉SH	1-Butanethiol
1804	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1805	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1806	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1807	FNO₃	Fluorine nitrate	¹A^'	C_s
1808	ClONO₂	Chlorine nitrate	¹A^'	C_s
1809	BrONO₂	Bromine nitrate	¹A^'	C_s
1810	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1811	ClO₄^-	perchlorate anion	¹A₁	T_d
1812	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1813	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1814	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1815	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1816	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1817	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1818	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1819	CF₄	Carbon tetrafluoride	¹A₁	T_d
1820	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1821	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1822	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1823	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1824	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1825	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1826	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1827	CCl₄	Carbon tetrachloride	¹A₁	T_d
1828	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1829	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1830	CBrCl₂F	bromodichlorofluoromethane
1831	CF₃I	trifluoroiodomethane	¹A₁	C_3v
1832	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1833	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1834	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1835	CBr₂ClF	dibromochlorofluoromethane
1836	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1837	CCl₃I	trichloroiodomethane
1838	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1839	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1840	CBr₄	Carbon tetrabromide	¹A₁	T_d
1841	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1842	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1843	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1844	SeF₄	Selenium tetrafluoride
1845	SCl₄	Sulfur tetrachloride
1846	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1847	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1848	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1849	CHBrCF₂	1-Bromo-2,2-difluoroethylene	¹A^'	C_s
1850	HClO₄	perchloric acid	¹A	C_s
1851	HSO₃F	Fluorosulfonic acid	¹A	C₁
1852	CF₃OH	trifluoromethanol	¹A^'	C_s
1853	CH₂ClCCCl	1,3-dichloropropyne
1854	CHCl₂CCH	3,3-dichloropropyne
1855	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1856	CHCl₂CHO	dichloroacetaldehyde
1857	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1858	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1859	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1860	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1861	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1862	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	¹A^'	C_s
1863	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1864	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1865	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1866	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1867	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1868	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1869	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1870	CH₂FCH₂CH₂F	1,3-difluoropropane
1871	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1872	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1873	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1874	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1875	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1876	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1877	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1878	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1879	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1880	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1881	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1882	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1883	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1884	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1885	C₂H₂N₂O	Furazan
1886	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1887	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1888	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1889	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1890	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1891	C₆H₄	Benzyne	¹A₁	C_2v
1892	C₆H₅	phenyl	²A₁	C_2v
1893	C₆H₅^-	phenyl anion	¹A₁	C_2v
1894	C₆H₆	Prismane
1895	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1896	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1897	C₆H₆	Benzene	¹A_1g	D_6h
1898	C₆H₆	Benzvalene	¹A₁	C_2v
1899	C₆H₆	Dewar Benzene
1900	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1901	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1902	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1903	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1904	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1905	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1906	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1907	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1908	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1909	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1910	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1911	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1912	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1913	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1914	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1915	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1916	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1917	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1918	C₆H₁₀	1-Hexyne	¹A^'	C_s
1919	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1920	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1921	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1922	C₆H₁₀	2-Hexyne	¹A^'	C₁
1923	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1924	C₆H₁₀	cyclohexene	¹A	C₂
1925	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1926	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1927	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1928	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1929	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1930	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1931	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1932	C₆H₁₂	(E)-2-Hexene	¹A^'	C_s
1933	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1934	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1935	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1936	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1937	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1938	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1939	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1940	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1941	C₆H₁₂	3-methylenepentane	¹A	C₁
1942	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1943	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1944	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1945	C₆H₁₂	Cyclohexane	¹A	twist boat
1946	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1947	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1948	C₆H₁₂	hex-1-ene	¹A^'	C_s
1949	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1950	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1951	C₆H₁₄	Hexane	¹A_g	C_2h
1952	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1953	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1954	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1955	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1956	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1957	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1958	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1959	CH₃N₅	5-Aminotetrazole	¹A	C₁
1960	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1961	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1962	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1963	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1964	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1965	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1966	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1967	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1968	C₅H₅N	Pyridine	¹A₁	C_2v
1969	B₃N₃H₆	borazine	¹A₁^'	D_3h
1970	C₆H₆	Fulvene	¹A₁	C_2v
1971	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1972	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1973	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1974	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1975	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1976	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1977	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1978	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1979	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1980	C₅H₉N	Pentanenitrile	¹A^'	C_s
1981	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1982	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1983	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1984	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1985	C₅H₁₁N	Piperidine	¹A^'	NH axial
1986	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1987	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1988	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1989	C₂O₄^--	oxalate anion	¹A_g	D_2h
1990	C₂O₄^--	oxalate anion	¹A₁	D_2d
1991	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1992	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1993	C₃H₂O₃	vinylene carbonate
1994	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1995	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1996	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1997	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1998	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1999	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
2000	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
2001	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
2002	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
2003	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
2004	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
2005	C₄H₅NO	3-Methylisoxazole	¹A	C₁
2006	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
2007	C₄H₅NS	4-Methylthiazole	¹A	C₁
2008	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
2009	C₅H₆O	2H-Pyran
2010	C₅H₆O	2-methylfuran	¹A	C₁
2011	C₅H₆O	2-methylfuran	¹A^'	C_s
2012	C₅H₆O	3-Methylfuran	¹A^'	C_s
2013	C₅H₆O	Pentadienal
2014	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
2015	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
2016	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
2017	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
2018	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
2019	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
2020	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
2021	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
2022	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
2023	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
2024	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
2025	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
2026	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
2027	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
2028	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
2029	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
2030	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
2031	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
2032	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
2033	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
2034	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
2035	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
2036	C₄H₇NO	Methacrylamide	¹A	C₁
2037	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
2038	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
2039	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
2040	C₃H₇ONO	Propyl nitrite	¹A	C₁
2041	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
2042	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
2043	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
2044	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2045	NH₂COOC₂H₅	Urethane	¹A	C₁
2046	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2047	C₅H₈O	Cyclopentanone	¹A	C₂
2048	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2049	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2050	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2051	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2052	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2053	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2054	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2055	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2056	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2057	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2058	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2059	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2060	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2061	C₄H₉NO	Butanamide	¹A	C₁
2062	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2063	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
2064	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2065	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2066	C₅H₁₀O	2-Pentanone	¹A^'	C_s
2067	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2068	C₅H₁₀O	Cyclopentanol	¹A	C₁
2069	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2070	C₅H₁₀O	Pentanal	¹A^'	C₁
2071	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2072	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2073	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2074	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2075	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2076	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2077	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2078	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2079	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2080	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2081	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2082	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2083	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2084	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2085	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2086	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2087	C₅H₁₂O	2-Pentanol	¹A	C₁
2088	C₅H₁₂O	3-Pentanol	¹A	C₁
2089	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2090	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2091	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2092	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2093	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2094	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2095	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2096	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2097	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2098	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2099	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2100	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2101	C₄F₂	difluorobutadiyne
2102	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2103	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2104	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
2105	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2106	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
2107	B₂F₄	Diboron tetrafluoride	¹A	D₂
2108	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2109	B₂Cl₄	Diboron tetrachloride	¹A	C₁
2110	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2111	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
2112	C₂ClF₃	Ethene, chlorotrifluoro-
2113	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2114	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2115	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2116	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2117	C₂Br₄	tetrabromoethene
2118	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2119	SiF₅^-	silicon pentafluoride anion
2120	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2121	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2122	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2123	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2124	SF₅	Sulfur pentafluoride	²A₁	C_4v
2125	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2126	BrF₅	bromine pentafluoride	¹A₁	C_4v
2127	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2128	IF₅	pentafluoroiodine
2129	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2130	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2131	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2132	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2133	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2134	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2135	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2136	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2137	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2138	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2139	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2140	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2141	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2142	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2143	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2144	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2145	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2146	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2147	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2148	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2149	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2150	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2151	C₄H₈O₂	Butanoic acid	¹A	C₁
2152	C₆H₅CH₂	benzyl radical	²B₁	C_s
2153	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2154	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2155	C₆H₅CH₃	toluene	¹A^'	C_s
2156	C₇H₈	Norbornadiene	¹A₁	C_2v
2157	C₇H₁₂	Norbornane	¹A₁	C_2v
2158	C₇H₁₄	cycloheptane	¹A	C₂
2159	C₇H₁₆	2-methylhexane	¹A	C₁
2160	C₇H₁₆	3-methylhexane	¹A	C₁
2161	C₇H₁₆	heptane	¹A₁	C_2v
2162	CH(CN)₃	tricyanomethane
2163	HN=C=C(CN)₂	Dicyanoketenimine
2164	C₆H₇N	2-Methylpyridine	¹A^'	C_s
2165	C₆H₅NH₂	aniline	¹A^'	C_s
2166	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
2167	C₆H₁₃N	cyclohexanamine	¹A	C₁
2168	C₆H₁₅N	triethylamine	¹A	C₃
2169	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
2170	N₂O₅	Dinitrogen pentoxide		C₂
2171	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2172	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2173	C₅H₄O₂	furfural	¹A^'	OCCO cis
2174	C₅H₄O₂	furfural	¹A^'	OCCO trans
2175	C₆H₅O	phenoxy radical	²B₁	C_2v
2176	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
2177	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
2178	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
2179	C₅H₅NO	2-Pyridinol	¹A^'	C_s
2180	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
2181	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
2182	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
2183	C₅H₅NO	3-Pyridinol	¹A^'	C_s
2184	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
2185	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
2186	C₅H₅NO	4-Pyridinol	¹A^'	C_s
2187	C₆H₅OH	phenol	¹A^'	C_s
2188	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
2189	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2190	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2191	C₅H₈O₂	Acetylacetone	¹A	C₂
2192	C₇H₁₀	Norbornene
2193	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2194	C₆H₁₂O	Oxepane
2195	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2196	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2197	F₂CCCF₂	tetrafluoroallene
2198	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2199	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2200	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2201	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2202	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2203	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2204	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2205	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	¹A	C₁
2206	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	¹A^'	C_s
2207	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2208	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2209	C₆H₅Br	bromobenzene	¹A₁	C_2v
2210	C₈H₆	Calicene	¹A₁	C_2v
2211	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2212	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2213	C₈H₆	Pentalene	¹A_g	C_2h
2214	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2215	C₈H₈	cubane	¹A_1G	O_h
2216	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2217	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2218	CH₃C₆H₄CH₃	meta-xylene	¹A^'	C_s
2219	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2220	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2221	C₈H₁₆	cyclooctane	¹A₁	D_4d
2222	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2223	C₈H₁₈	Octane	¹A_G	C_2h
2224	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2225	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2226	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2227	S₄N₄	Tetrasulfur tetranitride
2228	S₈	Octasulfur	¹A₁	D_4d
2229	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2230	C₄H₄N₂O₂	Uracil	¹A^'	C_s
2231	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2232	C₆H₅OCH₃	Anisole	¹A^'	C_s
2233	C₅H₉NO₂	Proline	¹A	C₁
2234	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2235	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2236	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2237	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2238	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2239	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2240	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2241	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	¹A^'	C_s
2242	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2243	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2244	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2245	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2246	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2247	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2248	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2249	C₆H₄Cl₂	1,4-dichlorobenzene
2250	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2251	C₉H₈	Indene	¹A^'	C_s
2252	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2253	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2254	C₉H₂₀	Nonane	¹A₁	C_2v
2255	C(CN)₄	tetracyanomethane	¹A₁	T_d
2256	C₅H₄N₄	purine	¹A	C_s
2257	C₈H₇N	Indole	¹A^'	C_s
2258	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2259	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2260	C₆H₅COOH	benzoic acid	¹A^'	C_s
2261	CH₃COC₆H₅	acetophenone	¹A	C₁
2262	CH₃COC₆H₅	acetophenone	¹A^'	C_s
2263	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2264	C₃F₆	hexafluoropropene
2265	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2266	C₈H₁₈O	1-Octanol
2267	C₁₀H₈	Azulene	¹A₁	C_2v
2268	C₁₀H₈	naphthalene	¹A_g	D_2h
2269	C₁₀H₁₀	bullvalene
2270	C₁₀H₁₆	adamantane	¹A₁	T_d
2271	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2272	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
2273	C₁₀H₂₂	Decane	¹A_G	C_2h
2274	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2275	C₄F₆	perfluorobutadiene	¹A	C₂
2276	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2277	C₃F₈	perfluoropropane	¹A₁	C_2v
2278	Fe(CO)₅	Iron pentacarbonyl	¹A₁	C_4v
2279	Fe(CO)₅	Iron pentacarbonyl	¹A₁^'	D_3h
2280	Fe(C₅H₅)₂	ferrocene	¹A₁^'	D_5h
2281	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2282	C₁₂H₈	Acenaphthylene	¹A₁	C_2v
2283	C₁₂H₈	biphenylene	¹A_g	D_2h
2284	C₁₂H₁₀	biphenyl	¹A	D₂
2285	C₁₂H₁₀	Heptalene	¹A	C₂
2286	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2287	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2288	S₂F₁₀	disulphur decafluoride
2289	C₁₃H₁₀	Fluorene
2290	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2291	C₁₄H₁₀	Phenanthrene	¹A₁	C_2v
2292	C₁₄H₁₄	Bibenzyl	¹A	C₂
2293	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2294	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2295	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2296	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2297	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2298	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	TiH	Titanium monohydride	tih
4	Sn	Tin atom	sn
5	Sn⁺	Tin cation	sn+
6	SnH₄	Stannane	snh4
7	Sb	Antimony atom	sb
8	SbH	Antimony monohydride	sbh
9	SbH₃	Stibine	sbh3
10	Cr	Chromium atom	cr
11	Te	Tellurium atom	te
12	Te⁺	Tellurium atom cation	te+
13	TeH	Telluryl radical	teh
14	H₂Te	Hydrogen Telluride	h2te
15	Mn	Manganese atom	mn
16	Xe	Xenon atom	xe
17	XeH⁺	Xenon, protonated	xeh+
18	Co	Cobalt atom	cobalt
19	Ni	Nickel atom	ni
20	BeB	Beryllium monoboride	beb
21	BeC	Beryllium Carbide	bec
22	SbN	Antimony nitride	sbn
23	N₂H₂	(Z)-Diazene	n2h2z
24	LiS	Lithium monosulfide	lis
25	LiS⁺	Lithium sulfide cation	lis+
26	NaS	Sodium sulfide	nas
27	TeO	Tellurium monoxide	teo
28	Te₂	Tellurium diatomic	te2
29	KI	Potassium Iodide	ki
30	ZnF⁺	Zinc monofluoride cation	znf+
31	AlI	Aluminum monoiodide	ali
32	SbF	Antimony monofluoride	sbf
33	SbCl	Antimony monochloride	sbcl
34	SeF	Selenium monofluoride	sef
35	IO	Iodine monoxide	io
36	HOI	Hypoiodous acid	hoi
37	FHF	Hydrogen difluoride	fhf
38	SiH₃I	Silyl Iodide	sih3i
39	Li₃	Lithium trimer	li3
40	Li₃⁺	Lithium trimer cation	li3+
41	NaCN	Sodium Cyanide	nacn
42	CuCN	Copper cyanide	cucn
43	HCCN	cyanomethylene	hccn
44	HCNN	diazomethyl radical	hcnn
45	NH₂BHNH₂	diaminoborane	nh2bhnh2
46	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
47	Li₂S	dilithium sulfide	li2s
48	SiS₂	Silicon disulfide	sis2
49	CSe₂	Carbon diselenide	cse2
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	INO	Nitrosyl iodide	ino
56	I₃^-	triiodide	i3-
57	CH₂ClI	chloroiodomethane	ch2cli
58	CH₂BrI	bromoiodomethane	ch2bri
59	C₂H₃I	Vinyl iodide	c2h3i
60	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
61	XeF₂	Xenon difluoride	xef2
62	B(CH₃)₃	trimethylborane	bme3
63	C₃H₇N	Azetidine	azet
64	Li₂O₂	dilithium dioxide	li2o2
65	CO₃	Carbon trioxide	co3
66	TeO₃	Tellurium trioxide	teo3
67	C₂H₂CO	cyclopropenone	c2h2co
68	HCCCHO	2-propynal	hcccho
69	H₂CS₃	thiocarbonic acid	h2cs3
70	C₂H₃NO	Nitrosoethylene	c2h3no
71	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
72	CH₃OC₂H₅	Ethane, methoxy-	etome
73	Na₂F₂	Sodium Fluoride Dimer	na2f2
74	AlBr₃	Aluminum Bromide	albr3
75	ClO₃	Chlorine trioxide	clo3
76	BrO₃^-	Bromate anion	bro3-
77	SbF₃	Antimony Trifluoride	sbf3
78	SbCl₃	Antimony Trichloride	sbcl3
79	AsBr₃	Arsenic tribromide	asbr3
80	IF₃	iodone trifluoride	if3
81	CHF₂I	difluoroiodomethane	chf2i
82	CHFClI	fluorochloroiodomethane	chfcli
83	CHCl₂I	dichloroiodomethane	chcl2i
84	CHI₃	Iodoform	chi3
85	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
86	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
87	CH₂CFCH₃	2-fluoropropene	2fpro
88	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
89	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
90	C₂H₃N₃	1H-1,2,4-Triazole	c288880
91	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
92	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
93	C₄H₄O	Furan	furan
94	C₄H₈O	Furan, tetrahydro-	thf
95	C₄H₁₀O⁺	1-Butanol cation	butanol1+
96	CCl₄⁺	Carbon tetrachloride cation	ccl4+
97	CFClBrI	fluorochlorobromoiodomethane	cfclbri
98	CF₂I₂	difluorodiiodomethane	cf2i2
99	CCl₂I₂	dichlorodiiodomethane	ccl2i2
100	CBr₃I	tribromoiododmethane	cbr3i
101	GeBr₄	Germanium tetrabromide	gebr4
102	CI₄	tetraiodomethane	ci4
103	SiI₄	silicon tetraiodide	sii4
104	CHClCCHCl	1,3-dichloroallene	chclcchcl
105	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
106	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
107	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
108	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
109	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
110	C₄H₉F	1-fluorobutane	butaf1
111	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
112	XeF₄	Xenon tetrafluoride	xef4
113	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
114	C₆H₆⁺	Benzene cation	c6h6+
115	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
116	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
117	C₅H₅N	E-2,4-pentadienenitrile	bdcn
118	Li₂CO₃	Lithium Carbonate	li2co3
119	C₄H₄O₂	2(5H)-Furanone	furanone
120	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
121	C₂FCl₃	fluorotrichloroethene	c2fcl3
122	SbCl₅	Antimony pentachloride	sbcl5
123	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
124	C₇H₈	cycloheptatriene	cht
125	C₇H₈	Quadricyclane	qucy
126	C₆H₅SH	Benzenethiol	phsh
127	C₄H₈O₂S	Sulfolane	sulfolane
128	CH(C₂H₃)₃	trivinyl methane	tvm
129	C₆H₁₂O	hexanal	c6h12o
130	CF₃COCl	trifluoroacetyl chloride	cf3cocl
131	SeF₆	Selenium hexafluoride	sef6
132	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
133	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
134	CH₃C₆H₄CH₃	paraxylene	pxylene
135	C₄O₄^--	squarate dianion	c4o4--
136	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
137	IF₇	Iodine heptafluoride	if7
138	C₆H₄F₂	metadifluorobenzene	mdfb
139	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
140	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