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

List of which calculations are completed at PBEPBE /3-21G

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 cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹A₁	C_2v
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	Sn	Tin atom
127	Sn⁺	Tin cation
128	CH	Methylidyne	²Π_1/2	C_∞v
129	CH	Methylidyne	⁴Σ^-	C_∞v
130	CH^-	methylidyne anion	³Σ	C_∞v
131	CH⁺	Methylidyne cation	¹Σ	C_∞v
132	SiH	Silylidyne	²Π	C_∞v
133	SiH^-	silicon monohydride anion	³Σ	C_∞v
134	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
135	GeH	germylidene	²Π	C_∞v
136	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
137	CH₂	Methylene	³B₁	C_2v
138	CH₂	Methylene	³Σ_G	D_∞h
139	CH₂	Methylene	¹A₁	C_2v
140	CH₂^-	methylene anion	²B₁	C_2v
141	CH₂⁺	methylene cation	²A₁	C_2v
142	CH₂⁺	methylene cation	²Π	D_∞h
143	SiH₂	silicon dihydride	¹A₁	C_2v
144	SiH₂	silicon dihydride	³B₁	C_2v
145	SiH₂^-	silicon dihydride anion	²B₁	C_2v
146	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
147	GeH₂	germylene	¹A₁	C_2v
148	GeH₂^-	germylene anion	²B₁	C_2v
149	CH₃	Methyl radical	²A₁	D_3h
150	CH₃^-	methyl anion	¹A₁	C_3v
151	CH₃⁺	methyl cation	¹A₁^'	D_3h
152	SiH₃	Silyl radical	²A₁	C_3v
153	SiH₃^-	Silyl anion	¹A₁	C_3v
154	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
155	GeH₃	Germyl radical	²A₁	C_3v
156	GeH₃⁺	germyl cation	¹A₁^'	D_3h
157	CD₄	methane-d4	¹A₁	T_d
158	CH₂D₂	methane-d2	¹A₁	C_2v
159	CH₃D	methane-d	¹A₁	C_3v
160	CH₄	Methane	¹A₁	T_d
161	CH₄^-	Methane anion	²A₁	T_d
162	CH₄^-	Methane anion	²A₁	C_3v
163	CH₄⁺	Methane cation	²B₁	C_2v
164	CH₄⁺	Methane cation	²T₂	T_d
165	CH₄⁺	Methane cation	²B₂	D_2d
166	CHD₃	methane-d3	¹A₁	C_3v
167	SiH₂D₂	silane-d2
168	SiH₄	Silane	¹A₁	T_d
169	GeH₄	Germane	¹A₁	T_d
170	SnH₄	Stannane
171	SiH₅⁺	Silane, protonated
172	N	Nitrogen atom	⁴S	K_h
173	N^-	Nitrogen atom anion	³S	K_h
174	N⁺	Nitrogen atom cation	³P	K_h
175	P	Phosphorus atom	⁴S	K_h
176	P^-	Phosphorus atom anion	³P	K_h
177	P⁺	Phosphorus atom cation	³P	K_h
178	V	Vanadium atom	⁴F	K_h
179	V⁺	Vanadium atom cation	⁵D	K_h
180	As	Arsenic atomic	⁴S	K_h
181	As^-	Arsenic anion	³P	K_h
182	As⁺	Arsenic cation	³P	K_h
183	Sb	Antimony atom
184	NH	Imidogen	³Σ^-	C_∞v
185	NH	Imidogen	¹Σ⁺	C_∞v
186	NH^-	Imidogen anion	²Π	C_∞v
187	NH⁺	imidogen cation	²Π	C_∞v
188	PH	phosphorus monohydride	³Σ^-	C_∞v
189	PH	phosphorus monohydride	¹Δ	C_∞v
190	PH^-	phosphorus monohydride anion	²Π	C_∞v
191	PH⁺	phosphorus monohydride cation	²Π	C_∞v
192	AsH	Arsenic monohydride	³Σ	C_∞v
193	AsH	Arsenic monohydride	¹Σ	C_∞v
194	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
195	SbH	Antimony monohydride
196	ND₂	Amidogen-d2	²B₁	C_2v
197	NH₂	Amino radical	²B₁	C_2v
198	NH₂^-	amino anion	¹A₁	C_2v
199	NH₂⁺	Amino cation	³B₁	C_2v
200	NH₂⁺	Amino cation	¹A₁	C_2v
201	PH₂	Phosphino radical	²B₁	C_2v
202	PH₂^-	Phosphino anion	¹A₁	C_2v
203	PH₂⁺	Phosphino cation	¹A₁	C_2v
204	AsH₂	Arsenic dihydride	²A₁	C_2v
205	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
206	ND₃	Ammonia-d3	¹A₁	C_3v
207	NH₃	Ammonia	¹A₁	C_3v
208	NH₃^-	Ammonia anion	²A₁	C_3v
209	NH₃⁺	ammonia cation	²A₂^"	D_3h
210	PH₃	Phosphine	¹A₁	C_3v
211	PH₃⁺	Phosphine cation	²A₁	C_3v
212	AsH₃	Arsine	¹A₁	C_3v
213	AsH₃⁺	Arsine cation	²A₁	C_3v
214	SbH₃	Stibine
215	AsH₄⁺	Arsonium
216	NH₄	Ammonium radical
217	NH₄⁺	ammonium cation	¹A₁	T_d
218	PH₄	Phosphoranyl radical
219	PH₄⁺	phosphonium cation
220	O	Oxygen atom	³S	K_h
221	O^-	Oxygen atom anion	²P	K_h
222	O⁺	Oxygen atom cation	⁴S	K_h
223	S	Sulfur atom	³P	K_h
224	S	Sulfur atom
225	S^-	Sulfur atom anion	²P	K_h
226	S⁺	Sulfur atom cation	⁴S	K_h
227	Se	Selenium atom	³P	K_h
228	Se^-	Selenium atom anion	²P	K_h
229	Se⁺	Selenium atom cation	⁴S	K_h
230	Te	Tellurium atom
231	Te⁺	Tellurium atom cation
232	DO	Hydroxyl-d	²Π	C_∞v
233	OH	Hydroxyl radical	²Π	C_∞v
234	OH^-	hydroxide anion	¹Σ	C_∞v
235	OH⁺	hydoxyl cation	³Σ	C_∞v
236	OH⁺	hydoxyl cation	¹Σ	C_∞v
237	DS	Mercapto-d	²Π	C_∞v
238	HS	Mercapto radical	²Π	C_∞v
239	HS^-	mercapto anion	¹Σ	C_∞v
240	HS⁺	sulfur monohydride cation	³Σ	C_∞v
241	CrH	Chromium hydride	⁶Σ	C_∞v
242	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
243	HSe	Selenium monohydride	²Π	C_∞v
244	HSe^-	selenium monohydride anion	¹Σ	C_∞v
245	HSe⁺	selenium monohydride cation	³Σ	C_∞v
246	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
247	TeH	Telluryl radical
248	D₂O	Deuterium oxide	¹A₁	C_2v
249	H₂O	Water	¹A₁	C_2v
250	H₂O^-	water anion	²A₁	C_2v
251	H₂O^-	water anion	²A^'	C_s
252	H₂O⁺	water cation	²B₁	C_2v
253	HDO	Water-d1	¹A₁	C_2v
254	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
255	H₂S	Hydrogen sulfide	¹A₁	C_2v
256	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
257	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
258	H₂Se	Hydrogen selenide	¹A₁	C_2v
259	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
260	H₂Te	Hydrogen Telluride
261	H₃O⁺	hydronium cation	¹A₁	C_3v
262	H₃S⁺	Sulfonium cation	¹A₁	C_3v
263	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
264	F	Fluorine atom	²P	K_h
265	F^-	Fluorine atom anion	¹S	K_h
266	F⁺	Fluorine atom cation	³S	K_h
267	F⁺	Fluorine atom cation	¹D	K_h
268	Cl	Chlorine atom	²P	K_h
269	Cl^-	Chlorine atom anion	¹S	K_h
270	Cl⁺	Chlorine atom cation	³P	K_h
271	Cl⁺	Chlorine atom cation	¹D	K_h
272	Br	Bromine atom	²P	K_h
273	Br^-	Bromine atom anion	¹S	K_h
274	Br⁺	Bromine atom cation	³P	K_h
275	I	Iodine atom	²P	K_h
276	I^-	Iodine atom anion	¹S	K_h
277	I⁺	Iodine atom cation	³P	K_h
278	DF	Hydrofluoric acid-d	¹Σ	C_∞v
279	HF	Hydrogen fluoride	¹Σ	C_∞v
280	HF^-	hydrogen fluoride anion	²Σ	C_∞v
281	HF⁺	hydrogen fluoride cation	²Π	C_∞v
282	DCl	Hydrochloric acid-d	¹Σ	C_∞v
283	HCl	Hydrogen chloride	¹Σ	C_∞v
284	HCl^-	hydrogen chloride anion	²Σ	C_∞v
285	HCl⁺	hydrogen chloride cation	²Π	C_∞v
286	HBr	hydrogen bromide	¹Σ	C_∞v
287	HBr^-	hydrogen bromide anion	²Σ	C_∞v
288	HBr⁺	hydrogen bromide cation	²Π	C_∞v
289	HI	Hydrogen iodide	¹Σ	C_∞v
290	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
291	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
292	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
293	Ne	Neon atom	¹S	K_h
294	Ne	Neon atom
295	Ne^-	Neon atom anion	²S	K_h
296	Ne⁺	Neon atom cation	²P	K_h
297	Ar	Argon atom	¹S	K_h
298	Ar^-	Argon atom anion	²S	K_h
299	Ar⁺	Argon atom cation	²P	K_h
300	Kr	Krypton atom	¹S	K_h
301	Kr⁺	Krypton cation	²P	K_h
302	Xe	Xenon atom	¹S	K_h
303	HeLi⁺	Helium Lithium cation
304	NeH	neon hydrogen	²Σ	C_∞v
305	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
306	ArH⁺	Argon hydride cation	¹Σ	C_∞v
307	KrH⁺	Protonated Krypton	¹Σ	C_∞v
308	XeH⁺	Xenon, protonated	¹Σ	C_∞v
309	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
310	Li₂	Lithium diatomic	¹Σ_g	D_∞v
311	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
312	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
313	NaLi	lithium sodium	¹Σ	C_∞v
314	NaLi^-	lithium sodium anion	²Σ	C_∞v
315	NaLi⁺	lithium sodium cation	²Σ	C_∞v
316	LiK	Lithium Potassium	¹Σ	C_∞v
317	Na₂	Sodium diatomic	¹Σ_g	D_∞h
318	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
319	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
320	NaK	Sodium Potassium	¹Σ	C_∞v
321	NaK⁺	Sodium Potassium diatomic cation		1
322	K₂	Potassium diatomic	¹Σ_g	D_∞h
323	Cu₂	Copper diatomic	¹Σ_g	D_∞h
324	LiBe	Lithium Beryllium	²Σ	C_∞v
325	LiMg	Lithium magnesium	²Σ	C_∞v
326	NaBe	Sodium Beryllium	²Σ	C_∞v
327	NaMg	Sodium Magnesium	²Σ	C_∞v
328	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
329	Be₂	Beryllium diatomic	³Π_g	D_∞h
330	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
331	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
332	BeMg	Beryllium Magnesium	¹Σ	C_∞v
333	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
334	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
335	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
336	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
337	LiB	Lithium boride	³Π	C_∞v
338	LiAl	Lithium Aluminum
339	NaAl	Sodium aluminum	¹Σ	C_∞v
340	BeB	Beryllium monoboride	²Π	C_∞v
341	B₂	Boron diatomic	³Σ_g	D_∞h
342	B₂	Boron diatomic	¹Σ_g	D_∞h
343	B₂	Boron diatomic	⁵Σ_u	D_∞h
344	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
345	B₂⁺	Boron diatomic cation	²Π	D_∞h
346	BAl	Boron Aluminum	³Σ	C_∞v
347	Al₂	Aluminum diatomic	³Σ_g	D_∞h
348	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
349	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
350	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
351	BGa	Boron Gallium	³Σ	C_∞v
352	AlGa	Aluminum Gallium	³Σ	C_∞v
353	AlGa	Aluminum Gallium	¹Σ	C_∞v
354	Ga₂	Gallium diatomic	³P_iu
355	HBBH	Diborane(2)	³Σ_G	D_∞h
356	LiBH₄	Lithium borohydride	¹A₁	C_3v
357	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
358	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
359	B₂H₆	Diborane	¹A_g	D_2h
360	B₂H₆⁺	Diborane cation
361	Al₂H₆	dialane	¹A_G	D_2h
362	Ga₂H₆	digallane	¹A_G	D_2h
363	LiC	Lithium Carbide	⁴Σ	C_∞v
364	BeC	Beryllium Carbide	³Σ^-	C_∞v
365	BeC	Beryllium Carbide
366	CaC	Calcium monocarbide
367	BC	boron monocarbide	⁴Σ^-	C_∞v
368	BC	boron monocarbide	²Π	C_∞v
369	BC^-	boron monocarbide anion	³Π_u	C_∞v
370	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
371	BC⁺	boron monocarbide cation	³Σ	C_∞v
372	BC⁺	boron monocarbide cation	¹Σ	C_∞v
373	AlC	Aluminum carbide	⁴Σ	C_∞v
374	BSi	Boron silicide	⁴Σ	C_∞v
375	BSi	Boron silicide	²Σ	C_∞v
376	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
377	C₂	Carbon diatomic	³Π_u	D_∞h
378	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
379	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
380	C₂⁺	carbon diatomic cation	²Π	D_∞h
381	SiC	silicon monocarbide	³Σ	C_∞v
382	SiC	silicon monocarbide	¹Σ	C_∞v
383	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
384	SiC⁺	silicon monocarbide cation	²Π	C_∞v
385	Si₂	Silicon diatomic	³Σ_g	D_∞h
386	Si₂	Silicon diatomic	¹Σ_g	D_∞h
387	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
388	Si₂⁺	silcon diatomic cation	²Π	D_∞h
389	GeC	Germanium monocarbide	¹Σ	C_∞v
390	GeC	Germanium monocarbide
391	SiGe	Silicon Germanium
392	Ge₂	Germanium diatomic	³Σ_g	D_∞h
393	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
394	C₂H	Ethynyl radical	²Σ	C_∞v
395	C₂H^-	Ethynyl anion	¹Σ	C_∞v
396	C₂H⁺	Ethynyl cation	³Π	C_∞v
397	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
398	ZnCH₂	Zinc methylene	³B₁	C_2v
399	ZnCH₂	Zinc methylene	¹A₁	C_2v
400	ZnCH₂	Zinc methylene	¹A^'	C_s
401	C₂H₂	Acetylene	¹Σ_g	D_∞h
402	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
403	C₂H₂⁺	acetylene cation
404	CCH₂	vinylidene	¹A₁	C_2v
405	CCH₂	vinylidene	³B₂	C_2v
406	H₂CC^-	vinylidene anion
407	HCCH^-	acetylene anion
408	HCCH^-	acetylene anion
409	Si₂H₂	disilyne
410	Si₂H₂	disilyne
411	Si₂H₂	disilyne
412	Si₂H₂	disilyne
413	CH₃Li	methyl lithium	¹A₁	C_3v
414	CuCH₃	monomethyl copper	¹A₁	C_3v
415	ZnCH₃	Zinc monomethyl	²A₁	C_3v
416	CH₂BH	methyleneborane	¹A₁	C_2v
417	C₂H₃	vinyl	²A^'	C_s
418	C₂H₃^-	vinyl anion	¹A^'	C_s
419	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
420	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
421	C₂H₄	Ethylene	¹A_g	D_2h
422	C₂H₄^-	Ethylene anion	²B_2g	D_2h
423	C₂H₄^-	Ethylene anion	²A_g	C_2h
424	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
425	C₂H₄⁺	Ethylene cation	²B₃	D₂
426	CH₃CH	methylmethylene	³A^"	C_s
427	CH₂SiH₂	silaethylene	¹A₁	C_2v
428	Si₂H₄	Disilene
429	Si₂H₄	Disilene
430	Si₂H₄	Disilene
431	CH₃BH₂	methylborane	¹A^'	C_s
432	C₂H₅	Ethyl radical	²A^'	C_s
433	C₂H₅^-	Ethyl anion	¹A^'	C_s
434	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
435	C₂H₆	Ethane	¹A_1g	D_3d
436	C₂H₆	Ethane	¹A₁^'	D_3h
437	C₂H₆⁺	ethane cation	²B_g	C_2h
438	C₂H₆⁺	ethane cation	²A_g	C_i
439	CH₃SiH₃	methyl silane	¹A₁	C₃
440	Si₂H₆	disilane	¹E_u	D_3d
441	GeH₃CH₃	methyl germane	¹A₁	C_3v
442	C₂H₇⁺	Ethane, protonated	¹A	C₂
443	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
444	LiN	Lithium Nitride	³Σ	C_∞v
445	LiN	Lithium Nitride	¹Σ	C_∞v
446	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
447	LiP	Lithium monophosphide
448	LiP	Lithium monophosphide
449	BeN	Beryllium mononitride	⁴Σ	C_∞v
450	BeN	Beryllium mononitride	²Π	C_∞v
451	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
452	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
453	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
454	MgN	Magnesium Nitride
455	MgN	Magnesium Nitride
456	BN^-	boron nitride anion	²Σ	C_∞v
457	AlN^-	aluminum mononitride anion	²Σ	C_∞v
458	AlN⁺	aluminum mononitride cation	²Π	C_∞v
459	BP	Boron monophosphide	³Π	C_∞v
460	BP	Boron monophosphide	¹Σ	C_∞v
461	AlP	Aluminum monophosphide	³Σ	C_∞v
462	AlP	Aluminum monophosphide	³Π	C_∞v
463	AlP	Aluminum monophosphide	¹Σ	C_∞v
464	GaN	Gallium mononitride	³Π	C_∞v
465	GaN	Gallium mononitride	¹Σ	C_∞v
466	GaP	Gallium monophosphide	³Σ	C_∞v
467	GaP	Gallium monophosphide	¹Σ	C_∞v
468	GaAs	Gallium arsenide	³Π
469	GaAs	Gallium arsenide	¹Σ
470	BN	boron nitride	³Π	C_∞v
471	BN	boron nitride	¹Σ	C_∞v
472	BN⁺	boron nitride cation	²Π	C_∞v
473	AlN	Aluminum nitride	³Π_i	C_∞v
474	AlN	Aluminum nitride	¹Σ	C_∞v
475	CN	Cyano radical	²Σ	C_∞v
476	CN^-	cyanide anion	¹Σ	C_∞v
477	CN⁺	Cyano cation	¹Σ	C_∞v
478	CP	Carbon monophosphide	²Σ	C_∞v
479	CP^-	carbon monophosphide anion	¹Σ	C_∞v
480	CP⁺	carbon monophosphide cation	³Σ	C_∞v
481	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
482	SiN	Silicon nitride	²Σ	C_∞v
483	SiN^-	silicon mononitride anion	¹Σ	C_∞v
484	SiN⁺	silicon mononitride cation	³Π	C_∞v
485	SiP	Silicon monophosphide	²Π	C_∞v
486	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
487	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
488	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
489	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
490	N₂	Nitrogen diatomic
491	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
492	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
493	PN	Phosphorus mononitride	¹Σ	C_∞v
494	PN^-	phosphorus nitride anion	²Π	C_∞v
495	PN⁺	phosphorus nitride cation	²Π	C_∞v
496	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
497	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
498	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
499	AsN	Arsenic mononitride	¹Σ	C_∞v
500	AsP	Arsenic monophosphide	¹Σ	C_∞v
501	As₂	Arsenic diatomic	¹Σ_g	D_∞h
502	HNB	hydrogen nitrogen boron	²Σ	C_∞v
503	HNC	hydrogen isocyanide	¹Σ	C_∞v
504	HCN	Hydrogen cyanide	¹Σ	C_∞v
505	HCN^-	Hydrogen cyanide anion	²A^'	C_s
506	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
507	HNC⁺	hydrogen isocyanide cation
508	HCP	Phosphaethyne	¹Σ	C_∞v
509	HCP⁺	Phosphaethyne cation
510	NNH	Dinitrogen monohydride	²A^'	C_s
511	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
512	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
513	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
514	LiNH₂	lithium amide
515	HBNH	Boranimine	¹Σ	C_∞v
516	CNH₂	Aminomethylidyne radical	²B₂	C_2v
517	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
518	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
519	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
520	HCNH	methyleneazane	²A^'	CS cis
521	HCNH	methyleneazane	²A^'	CS trans
522	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
523	H₂NN	Isodiazene
524	N₂H₂	(E)-diazene	¹A_g	C_2h
525	N₂H₂	(Z)-Diazene	¹A₁	C_2v
526	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
527	CH₂NH	Methanimine	¹A^'	C_s
528	CH₂NH⁺	Methanimine cation
529	CHNH₂	aminomethylene
530	CHNH₂⁺	Aminocarbene cation
531	CH₂PH	Phosphaethene	¹A^'	C_s
532	BH₂NH₂	Boranamine
533	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
534	N₂H₄	Hydrazine	¹A	C₂
535	N₂H₄⁺	hydrazine cation	²A_G	C_2h
536	P₂H₄	Diphosphine	¹A	C₂
537	CH₃NH₂	methyl amine	¹A^'	C_s
538	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
539	CH₃PH₂	Methyl phosphine	¹A^'	C_s
540	SiH₃NH₂	Silane, amino
541	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
542	BH₃PH₃	borane phosphine
543	BH₃NH₃	borane ammonia	¹A₁	C_3v
544	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
545	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
546	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
547	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
548	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
549	N₂H₇⁺	ammonia ammonium dimer
550	LiO	lithium oxide	²Σ	C_∞v
551	LiO^-	lithium oxide anion	¹Σ	C_∞v
552	LiO^-	lithium oxide anion	³Σ	C_∞v
553	LiO⁺	lithium oxide cation	³Σ	C_∞v
554	LiO⁺	lithium oxide cation	¹Σ	C_∞v
555	LiS	Lithium monosulfide	²Π	C_∞v
556	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
557	NaO	sodium monoxide	²Σ	C_∞v
558	NaO^-	sodium oxide anion	¹Σ	C_∞v
559	NaO⁺	sodium oxide cation	³Σ	C_∞v
560	KO	Potassium monoxide	²Σ	C_∞v
561	KO⁺	Potassium monoxide cation	³Σ	C_∞v
562	NaS	Sodium sulfide	²Π	C_∞v
563	LiSe	Lithium monoselenide
564	BeO	beryllium oxide	¹Σ	C_∞v
565	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
566	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
567	BeS	beryllium sulfide	¹Σ	C_∞v
568	MgO	magnesium oxide	¹Σ⁺	C_∞v
569	MgO^-	magnesium oxide anion	²Σ	C_∞v
570	MgO⁺	magnesium oxide cation	²Π	C_∞v
571	CaO	Calcium monoxide	¹Σ	C_∞v
572	MgS	magnesium sulfide	¹Σ	C_∞v
573	MgS^-	magnesium sulfide anion	²Σ	C_∞v
574	MgS⁺	magnesium sulfide cation	²Π	C_∞v
575	CaS	Calcium sulfide	¹Σ	C_∞v
576	ZnO	zinc monoxide	¹Σ	C_∞v
577	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
578	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
579	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
580	BO	boron monoxide	²Σ	C_∞v
581	BO^-	boron monoxide anion	¹Σ	C_∞v
582	AlO	Aluminum monoxide	²Σ	C_∞v
583	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
584	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
585	BS	boron sulfide	²Σ	C_∞v
586	BS^-	boron monosulfide anion	¹Σ	C_∞v
587	BS⁺	boron monosulfide cation	¹Σ	C_∞v
588	AlS	Aluminum sulfide	²Σ	C_∞v
589	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
590	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
591	ScO	Scandium monoxide	²Σ	C_∞v
592	GaO	Gallium monoxide	²Σ	C_∞v
593	GaS	Gallium monosulfide
594	BO⁺	boron monoxide cation	¹Σ	C_∞v
595	CO	Carbon monoxide	¹Σ	C_∞v
596	CO	Carbon monoxide	³Π	C_∞v
597	CO^-	carbon monoxide anion	²Π	C_∞v
598	CO⁺	carbon monoxide cation	²Σ	C_∞v
599	CS	carbon monosulfide	¹Σ	C_∞v
600	CS^-	carbon monosulfide anion	²Π	C_∞v
601	CS⁺	carbon monosulfide cation	²Σ	C_∞v
602	SiO	Silicon monoxide	¹Σ	C_∞v
603	SiO^-	silicon monoxide anion	²Π	C_∞v
604	SiO⁺	silicon monoxide cation	²Σ	C_∞v
605	SiS	silicon monosulfide	¹Σ	C_∞v
606	SiS^-	silicon monosulfide anion	²Π	C_∞v
607	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
608	TiO	Titanium monoxide	³Δ	C_∞v
609	CSe	Carbon monoselenide	¹Σ	C_∞v
610	CSe^-	Carbon monoselenide anion	²Π	C_∞v
611	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
612	GeO	Germanium monoxide	¹Σ	C_∞v
613	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
614	GeS	Germanium monosulfide	¹Σ	C_∞v
615	SiSe	Silicon Monoselenide
616	SiSe⁺	Silicon Monoselenide cation
617	GeSe	Germanium monoselenide
618	NO	Nitric oxide	²Π	C_∞v
619	NO^-	nitric oxide anion	³Σ	C_∞v
620	NO^-	nitric oxide anion	¹Δ	C_∞v
621	NO⁺	nitric oxide cation	¹Σ	C_∞v
622	NS	Mononitrogen monosulfide	²Π	C_∞v
623	NS^-	nitrogen sulfide anion	³Σ	C_∞v
624	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
625	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
626	PO	Phosphorus monoxide	²Π	C_∞v
627	PO^-	phosphorus monoxide anion	³Σ	C_∞v
628	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
629	PS	phosphorus sulfide	²Σ	C_∞v
630	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
631	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
632	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
633	VO	Vanadium monoxide	⁴Σ^-
634	AsO	Arsenic monoxide	²Π	C_∞v
635	NSe	Nitrogen monoselenide	²Π	C_∞v
636	AsS	Arsenic monosulfide	²Π	C_∞v
637	PSe	Phosphorus monoselenide	²Π	C_∞v
638	AsSe	Arsenic monoselenide	²Π	C_∞v
639	O₂	Oxygen diatomic	³Σ_g	D_∞h
640	O₂	Oxygen diatomic	¹Δ_g	D_∞h
641	O₂^-	oxygen diatomic anion	²Π	D_∞h
642	O₂^--	dioxygen dianion
643	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
644	SO	Sulfur monoxide	³Σ	C_∞v
645	SO	Sulfur monoxide	¹Σ	C_∞v
646	SO^-	sulfur monoxide anion	²Π	C_∞v
647	SO⁺	sulfur monoxide cation	²Π	C_∞v
648	S₂	Sulfur diatomic	³Σ_g	D_∞h
649	S₂	Sulfur diatomic	¹Σ	D_∞h
650	S₂^-	sulfur diatomic anion	²Π	D_∞h
651	S₂⁺	sulfur diatomic cation	²Π	D_∞h
652	SeO	Selenium monoxide	³Σ	C_∞v
653	SeO	Selenium monoxide	¹?	C_∞v
654	SeO^-	selenium monoxide anion	²Π	C_∞v
655	SeS	Selenium monosulfide	³Σ	C_∞v
656	SeS^-	selenium monosulfide anion	²Π	C_∞v
657	SeS⁺	selenium monosulfide cation	²Π	C_∞v
658	TeO	Tellurium monoxide
659	Se₂	Selenium diatomic	³Σ_g	D_∞h
660	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
661	Se₂^-	selenium diatomic anion	²Π	D_∞h
662	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
663	Te₂	Tellurium diatomic
664	LiOH	lithium hydroxide	¹Σ	C_∞v
665	NaOH	sodium hydroxide	¹Σ	C_∞v
666	KOH	Potassium hydroxide	¹Σ	C_∞v
667	BeOH	beryllium monohydroxide	²A^'	C_s
668	BeOH	beryllium monohydroxide	²Σ	C_∞v
669	MgOH	magnesium hydroxide	²A^'	C_s
670	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
671	HBO	Boron hydride oxide	¹Σ	C_∞v
672	HBS	hydrogen boron sulfide	¹Σ	C_∞v
673	COH	Hydroxymethylidyne
674	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
675	HCO	Formyl radical	²A^'	C_s
676	HCO^-	formyl anion	¹A^'	C_s
677	HCO⁺	Formyl cation	¹Σ	C_∞v
678	HCS	Thioformyl radical	²A^'	C_s
679	HCS^-	Thioformyl anion	¹A^'	C_s
680	HCS⁺	Thioformyl cation	¹Σ	C_∞v
681	HNO	Nitrosyl hydride	¹A^'	C_s
682	HNO^-	Nitrosyl hydride anion	²A^"	C_s
683	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
684	NOH	Hydroxyimidogen	³A^"	C_s
685	NOH⁺	O-protonated nitric oxide	²A^'	C_s
686	HNS	Sulfur imide	¹A^'	C_s
687	HNS^-	Sulfur imide anion	²A	C_s
688	HO₂	Hydroperoxy radical	²A^"	C_s
689	HO₂^-	Hydroperoxy anion	¹A^'	C_s
690	HO₂⁺	Hydroperoxy cation	³A^"	C_s
691	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
692	HSO⁺	Sulfur Monoxide, S-protonated
693	SOH	Sulfur Hydroxide
694	SOH⁺	Sulfur Monoxide, protonated
695	HS₂	Thiosulfeno radical	²A^"	C_s
696	H₂CO	Formaldehyde	¹A₁	C_2v
697	H₂CO^-	formaldehyde anion	²A^'	C_s
698	H₂CO^-	formaldehyde anion
699	H₂CO⁺	formaldehyde cation	²B₂	C_2v
700	HOCH	hydroxycarbene	¹A^'	CS trans
701	HOCH	hydroxycarbene	¹A^'	CS cis
702	H₂CS	Thioformaldehyde	¹A₁	C_2v
703	H₂CS^-	thioformaldehyde anion
704	H₂CS^-	thioformaldehyde anion
705	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
706	H₂CSe	Selenoformaldehyde
707	H₂NO	nitroxide	²B₁	C_2v
708	H₂NO	nitroxide	²A^'	C_s
709	H₂O₂	Hydrogen peroxide	¹A	C₂
710	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
711	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
712	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
713	H₂OO	water oxide
714	HOSH	hydrogen thioperoxide
715	H₂S₂	Disulfane	¹A	C₂
716	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
717	H₂Se₂	hydrogen diselenide
718	CH₂OH	Hydroxymethyl radical	²A	C₁
719	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
720	CH₃O	Methoxy radical	²A^'	C₁
721	CH₃O^-	methoxy anion	¹A₁	C_3v
722	CH₃O⁺	Methoxy cation	³A₁	C_3v
723	CH₃S	thiomethoxy	²A^'	C_3v
724	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
725	NH₂OH	hydroxylamine	¹A^'	C_s
726	NH₂OH⁺	Hydroxylamine cation
727	NH₃O	Ammonia Oxide	¹A₁	C_3v
728	H₂POH	Phosphinous acid	¹A₁^'	CS trans
729	H₂POH	Phosphinous acid	¹A₁^'	CS cis
730	H₃PO	Phosphine oxide	¹A₁	C_3v
731	NH₂SH	Thiohydroxylamine
732	NH₂SH	Thiohydroxylamine
733	NH₃S	sulfidoazane
734	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
735	CH₃OH	Methyl alcohol	¹A^'	C_s
736	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
737	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
738	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
739	CH₃OH⁺	Methyl alcohol cation	²A	C₁
740	CH₃SH	Methanethiol	¹A^'	C_s
741	CH₃SH⁺	Methanethiol cation	²A^"	C_s
742	SiH₃OH	silanol
743	CH₃SeH	Methane selenol	¹A^'	C_s
744	NH₂OH₂⁺	protonated hydroxylamine
745	NH₃OH⁺	N-protonated hydroxylamine
746	H₂OH₂O	water dimer	¹A^'	C_s
747	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
748	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
749	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
750	LiF	lithium fluoride	¹Σ	C_∞v
751	LiCl	lithium chloride	¹Σ	C_∞v
752	LiCl^-	lithium chloride anion	²Σ	C_∞v
753	LiCl⁺	lithium chloride cation	²Π	C_∞v
754	NaF	sodium fluoride	¹Σ	C_∞v
755	NaF^-	sodium fluoride anion	²Σ	C_∞v
756	NaF⁺	sodium fluoride cation	²Σ	C_∞v
757	KF	Potassium Fluoride	¹Σ	C_∞v
758	NaCl	Sodium Chloride	¹Σ	C_∞v
759	NaCl^-	sodium chloride anion	²Σ	C_∞v
760	NaCl⁺	sodium chloride cation	²Π	C_∞v
761	KCl	Potassium Chloride	¹Σ	C_∞v
762	CuF	Copper monofluoride	¹Σ	C_∞v
763	LiBr	Lithium Bromide	¹Σ	C_∞v
764	LiBr^-	lithium bromide anion	²Σ	C_∞v
765	LiBr⁺	lithium bromide cation	²Π	C_∞v
766	CuCl	Copper monochloride	¹Σ	C_∞v
767	NaBr	Sodium Bromide	¹Σ	C_∞v
768	NaBr^-	sodium bromide anion	²Σ	C_∞v
769	NaBr⁺	sodium bromide cation	²Π	C_∞v
770	KBr	Potassium Bromide	¹Σ	C_∞v
771	LiI	Lithium Iodide
772	NaI	Sodium Iodide
773	LiF^-	lithium fluoride anion	²Σ	C_∞v
774	LiF⁺	lithium fluoride cation	²Π	C_∞v
775	BeF	Beryllium monofluoride	²Σ	C_∞v
776	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
777	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
778	BeCl	beryllium monochloride	²Σ	C_∞v
779	MgF	Magnesium monofluoride	²Σ	C_∞v
780	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
781	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
782	CaF	Calcium monofluoride	²Σ	C_∞v
783	MgCl	magnesium monochloride	²Σ	C_∞v
784	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
785	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
786	CaCl	calcium monochloride	²Σ	C_∞v
787	TiCl	Titanium Monochloride	⁴Σ	C_∞v
788	ZnF	Zinc monofluoride	²Σ	C_∞v
789	ZnCl	Zinc monochloride	²Σ	C_∞v
790	CaBr	Calcium monobromide
791	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
792	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
793	BF	Boron monofluoride	¹Σ	C_∞v
794	BF^-	Boron monofluoride anion	²Π	C_∞v
795	BF⁺	Boron monofluoride cation	²Σ	C_∞v
796	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
797	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
798	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
799	BCl	boron monochloride	¹Σ	C_∞v
800	BCl^-	boron monochloride anion	²Π	C_∞v
801	BCl⁺	boron monochloride cation	²Σ	C_∞v
802	AlCl	Aluminum monochloride	¹Σ	C_∞v
803	AlCl^-	aluminum monochloride anion	²Π	C_∞v
804	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
805	ScF	Scandium monofluoride	¹Σ	C_∞v
806	BBr	Boron monobromide	¹Σ	C_∞v
807	GaF	Gallium monofluoride	¹Σ	C_∞v
808	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
809	AlBr	Aluminum monobromide
810	GaCl	Gallium monochloride	¹Σ_G	C_∞v
811	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
812	AlI	Aluminum monoiodide
813	GaBr	Gallium monobromide
814	CF	Fluoromethylidyne	²Π	C_∞v
815	CF^-	carbon monofluoride anion	³Σ	C_∞v
816	CF^-	carbon monofluoride anion	¹Σ	C_∞v
817	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
818	CCl	carbon monochloride	²Π	C_∞v
819	CCl^-	carbon monochloride anion	³Σ	C_∞v
820	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
821	SiF	silicon monofluoride	²Π	C_∞v
822	SiF^-	silicon monofluoride anion	³Σ	C_∞v
823	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
824	SiCl	Clorosilylidyne	²Π	C_∞v
825	SiCl^-	silicon monochloride anion	³Σ	C_∞v
826	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
827	CBr	Carbon monobromide	²Π	C_∞v
828	GeF	Germanium monofluoride	²Π	C_∞v
829	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
830	GeCl	Germanium monochloride	²Π	C_∞v
831	GeCl⁺	Germanium monochloride cation
832	SiBr	Silicon monobromide	²Π	C_∞v
833	SiBr⁺	Silicon monobromide cation
834	NF	nitrogen fluoride	³Σ	C_∞v
835	NF	nitrogen fluoride	¹Σ	C_∞v
836	NF^-	nitrogen monofluorine anion	²Π	C_∞v
837	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
838	NCl	nitrogen monochloride	³Σ	C_∞v
839	NCl	nitrogen monochloride	¹Σ	C_∞v
840	NCl^-	nitrogen monochloride anion	²Π	C_∞v
841	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
842	PF	phosphorus monofluoride	³Σ	C_∞v
843	PF	phosphorus monofluoride	¹Δ	C_∞v
844	PF^-	phosphorus monofluoride anion	²Π	C_∞v
845	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
846	PCl	phosphorus chloride	³Σ	C_∞v
847	PCl	phosphorus chloride	¹Σ	C_∞v
848	PCl^-	phosphorus monochloride anion	²Π	C_∞v
849	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
850	AsF	Arsenic monofluoride	³Σ	C_∞v
851	AsF	Arsenic monofluoride	¹Δ	C_∞v
852	NBr	nitrogen monobromide	³Σ^-	C_∞v
853	AsCl	Arsenic monochloride	³Σ	C_∞v
854	PBr	Phosphorus monobromide
855	FO	Oxygen monofluoride	²Π	C_∞v
856	FO^-	flourine oxide anion	¹Σ	C_∞v
857	FO⁺	fluorine monoxide cation	³Σ	C_∞v
858	ClO	Monochlorine monoxide	²Π	C_∞v
859	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
860	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
861	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
862	SF	Monosulfur monofluoride	²Π	C_∞v
863	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
864	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
865	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
866	SCl	sulfur monochloride	²Π	C_∞v
867	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
868	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
869	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
870	BrO	Bromine monoxide	²Π	C_∞v
871	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
872	BrO⁺	Bromine monoxide cation
873	SeF	Selenium monofluoride	²Π	C_∞v
874	SBr	Sulfur monobromide radical
875	SBr⁺	Sulfur monobromide cation
876	SeCl	Selenium monochloride	²Π	C_∞v
877	IO	Iodine monoxide
878	SeBr	Selenium monobromide
879	BrCl	Bromine monochloride	¹Σ	C_∞v
880	F₂	Fluorine diatomic	¹Σ_g	D_∞h
881	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
882	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
883	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
884	ClF^-	clorine monofluoride anion	²Σ	C_∞v
885	ClF⁺	clorine monofluoride cation	²Π	C_∞v
886	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
887	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
888	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
889	BrF	Bromine monofluoride	¹Σ	C_∞v
890	BrF^-	bromine fluoride anion	²Σ	C_∞v
891	BrF⁺	bromine fluoride cation	²Π	C_∞v
892	BrCl^-	bromine chloride anion	²Σ	C_∞v
893	BrCl⁺	bromine chloride cation	²Π	C_∞v
894	IF	Iodine monofluoride	¹Σ	C_∞v
895	Br₂	Bromine diatomic	¹Σ_g	D_∞h
896	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
897	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
898	ICl	Iodine monochloride	¹Σ	C_∞v
899	IBr	Iodine monobromide	¹Σ	C_∞v
900	I₂	Iodine diatomic	¹Σ_g	D_∞h
901	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
902	HCF	Fluoromethylene	¹A^'	C_s
903	HCF	Fluoromethylene	³A^"	C_s
904	HCCl	Chloromethylene	¹A^'	C_s
905	HCCl	Chloromethylene	³A^"	C_s
906	HSiF	fluorosilylene
907	HSiCl	Chlorosilylene
908	HSiBr	monobromosilylene
909	CHBr	bromomethylene	¹A^'	C_s
910	CHBr	bromomethylene	³A^"	C_s
911	HOF	Hypofluorous acid	¹A^'	C_s
912	DOCl	Hypochlorous acid-d	¹A^'	C_s
913	HOCl	hypochlorous acid	¹A^'	C_s
914	HOCl⁺	hypochlorous acid cation
915	HOBr	Hypobromous acid	¹A^'	C_s
916	HOBr⁺	Hypobromous acid cation	²A^"	C_s
917	HOI	Hypoiodous acid
918	F₂H⁺	Fluorine, protonated	¹A^'	C_s
919	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
920	ClFH⁺	Chlorine fluoride, F-protonated
921	FClH⁺	Chlorine fluoride, Cl-protonated
922	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
923	CH₂Br	bromomethyl radical	²A^'	C_s
924	CH₂Br	bromomethyl radical
925	CH₂F	fluoromethyl radical	²A	C_s
926	CH₂F⁺	fluoromethyl cation
927	CH₂Cl⁺	chloromethyl cation
928	CH₂Cl	chloromethyl radical	²A^'	C_s
929	CH₂Cl	chloromethyl radical	²B₁	C_2v
930	NH₂F	monofluoroamine	¹A^'	C_s
931	NH₂Cl	chloramine	¹A^'	C_s
932	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
933	CH₃F⁺	methyl fluoride cation
934	CD₃F	methylfluoride-d3	¹A₁	C_3v
935	CH₃F	Methyl fluoride	¹A₁	C_3v
936	CD₃Cl	methyl chloride d3	¹A₁	C_3v
937	CH₃Cl	Methyl chloride	¹A₁	C_3v
938	CH₃Cl⁺	Methyl chloride cation
939	SiH₃F	monofluorosilane	¹A₁	C_3v
940	SiH₃Cl	chlorosilane	¹A₁	C₁
941	CH₃Br	methyl bromide	¹A₁	C_3v
942	GeH₃F	monofluorogermane
943	GeH₃Cl	monochlorogermane
944	SiH₃Br	bromosilane	¹A₁	C_3v
945	CH₃I	methyl iodide	¹A₁	C_3v
946	SiH₃I	Silyl Iodide
947	NH₃Cl⁺	protonated monochloroammonia
948	CH₃ClH⁺	methyl chloride, protonated
949	NH₄Cl	Ammonium chloride
950	LiNe⁺	Lithium Neon cation
951	Ne₂	Neon diatomic	¹Σ_g	D_∞h
952	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
953	Ar₂	Argon diatomic	¹S_g	D_∞h
954	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
955	Li₃	Lithium trimer	²B₂	C_2v
956	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
957	C₃	carbon trimer	¹Σ_g	D_∞h
958	C₃	carbon trimer	¹A₁	C_2v
959	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
960	SiC₂	Silicon dicarbide
961	C₃H₃	cyclopropenyl radical	²A^'	C_s
962	C₃H₃	Propargyl radical	²B₁	C_s
963	C₃H₃^-	Propargyl anion	¹A^'	C_s
964	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
965	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
966	C₃H₄	cyclopropene	¹A₁	C_2v
967	CH₂CCH₂	allene	¹A₁	D_2d
968	CH₃CCH	propyne	¹A^'	C_3v
969	C₃H₅	Allyl radical	²A₂	C_2v
970	C₃H₅⁺	Allyl cation	¹A₁	C_2v
971	CH₃CHCH	1-propenyl radical	²A^'	C_s
972	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
973	Zn(CH₃)₂	dimethyl zinc	¹A_1G	D_3d
974	C₃H₆	Cyclopropane	¹A₁^'	D_3h
975	CH₂CHCH₃	Propene	¹A^'	C_s
976	C₃H₇	n-Propyl radical	²A^"	C₁
977	C₃H₇⁺	cyclopropane, protonated
978	CH₃CHCH₃	Isopropyl radical	²A	C₂
979	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
980	C₃H₈	Propane	¹A₁	C_2v
981	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
982	Si₃H₈	trisilane
983	LiCN	lithium cyanide	¹Σ	C*V LiCN
984	LiCN	lithium cyanide	¹A^'	C_s
985	LiCN	lithium cyanide	¹Σ	C*V LiNC
986	NaCN	Sodium Cyanide	¹Σ	C_∞v
987	NaCN	Sodium Cyanide	¹A	C_s
988	NaCN	Sodium Cyanide	¹Σ	C_∞v
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	HCCN	cyanomethylene	³A^"	C_s
1005	HCCN	cyanomethylene	³Σ	C_∞v
1006	HCCN	cyanomethylene
1007	HN₃	hydrogen azide	¹A^'	C_s
1008	HN₃⁺	Hydrazoic acid cation
1009	HNCNH	diiminomethane	¹A	C₂
1010	CH₂N₂	diazirine	¹A₁	C_2v
1011	CH₂NN	diazomethane	¹A₁	C_2v
1012	NH₂CN	cyanamide	¹A₁	C_2v
1013	HNNNH⁺	1,2-Triazadienium
1014	NH₂NN⁺	hydrazoic acid, protonated
1015	CH₃CN	Acetonitrile	¹A₁	C_3v
1016	CH₃CN^-	acetonitrile anion	²E	C_3v
1017	CH₃CN^-	acetonitrile anion	²A^'	C_s
1018	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1019	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1020	CH₃NC	methyl isocyanide	¹A₁	C_3v
1021	CHNCH₂	2H-Azirine
1022	CHNHCH	1H-Azirine
1023	H₂CCNH	Ethenimine
1024	H₂CNCH	methyleneaminomethylene
1025	HCCNH₂	Ethynamine
1026	HCNCH₂⁺	2H-Azirine cation
1027	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1028	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1029	NH₂CNH⁺	cyanamide, cn protonated
1030	NH₃CN⁺	cyanamide, amine protonated
1031	CH₂CHNH	vinylazine	²A^"	CS cis
1032	CH₂CHNH	vinylazine	²A^"	CS trans
1033	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1034	NHCHNH₂	aminomethanimine	¹A	C₁
1035	C₂H₅N	Aziridine	¹A^'	C₁
1036	CH₂CHNH₂	aminoethene	¹A	C₁
1037	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1038	CH₃CHNH	ethanimine	¹A^'	CS NH up
1039	CH₃CHNH	ethanimine	¹A^'	CS NH down
1040	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1041	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1042	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1043	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1044	CH₃CH₂NH₂	Ethylamine
1045	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1046	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1047	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1048	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1049	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1050	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1051	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1052	Li₂S	dilithium sulfide	¹A₁	C_2v
1053	Na₂O	disodium monoxide	¹Σ_g	Linear
1054	Na₂O	disodium monoxide	¹A₁	C_2v
1055	Na₂S	Sodium sulfide
1056	Na₂S	Sodium sulfide
1057	LiO₂	Lithium dioxide
1058	NaO₂	Sodium superoxide
1059	CCO	Dicarbon monoxide	³Σ	C_∞v
1060	CCO	Dicarbon monoxide	¹Π	C_∞v
1061	CNO^-	fulminate	¹Σ	C_∞v
1062	NCO	isocyanato radical	²Π	C_∞v
1063	NCO^-	cyanate	¹Σ	C_∞v
1064	SCN	thiocyanato radical	²Π	C_∞v
1065	SCN^-	thiocyanide anion	¹Σ	C_∞v
1066	BO₂	Boron dioxide	²A^'	D_∞h
1067	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1068	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1069	N₂O	Nitrous oxide	¹Σ	C_∞v
1070	N₂O^-	Nitrous oxide anion	²A^'	C_s
1071	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1072	NNS	Nitrogen sulfide	¹Σ	C_∞v
1073	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1074	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1075	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1076	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1077	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1078	OCS	Carbonyl sulfide	¹Σ	C_∞v
1079	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1080	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1081	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1082	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1083	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1084	TiO₂	Titanium dioxide	¹A₁	C_2v
1085	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1086	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1087	OCSe	Carbonyl selenide	¹Σ	C_∞v
1088	SCSe	Carbon sulfide selenide
1089	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1090	CSe₂	Carbon diselenide	¹A₁	D_∞h
1091	SCTe	Carbon sulfide Telluride
1092	NO₂	Nitrogen dioxide	²A₁	C_2v
1093	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1094	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1095	NSO	sulfinyl amidogen
1096	PO₂	Phosphorus dioxide	²A₁	C_2v
1097	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1098	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1099	SNO	Nitrogen oxide sulfide
1100	AsO₂	Aresenic dioxide	²A₁	C_2v
1101	O₃	Ozone	¹A₁	C_s
1102	O₃^-	Ozone anion	²B₁	C_2v
1103	O₃⁺	Ozone cation	²A₁	C_2v
1104	SO₂	Sulfur dioxide	¹A₁	C_2v
1105	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1106	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1107	SSO	Disulfur monoxide	¹A^'	C_s
1108	S₃	Sulfur trimer	¹A₁	C_2v
1109	S₃	Sulfur trimer
1110	S₃^-	Sulfur trimer anion	²B₁	C_2v
1111	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1112	SeO₂	Selenium dioxide	¹A₁	C_2v
1113	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1114	TeO₂	Tellurium Dioxide
1115	HCCO	ketenyl radical	²Π	C_∞v
1116	HCCO	ketenyl radical	²A^"	C_s
1117	HCNO	fulminic acid	¹Σ	C_∞v
1118	HCNO	fulminic acid	¹A^'	C_s
1119	HNCO	Isocyanic acid	¹A^'	C_s
1120	HOCN	cyanic acid	¹A^'	C_s
1121	HNCS	Isothiocyanic acid
1122	HNCS	Isothiocyanic acid
1123	HSCN	thiocyanic acid	¹A^'	C_s
1124	HCO₂^-	formate anion	¹A₁	C_2v
1125	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1126	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1127	HCOO	formate neutral radical	²A^'	C_s
1128	HOCO	Hydrocarboxyl radical	¹A^'	cis
1129	HOCO	Hydrocarboxyl radical	¹A^'	trans
1130	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1131	HNO₂	Nitrous acid	¹A^'	C_s
1132	HNO₂⁺	nitrous acid cation	²A^'	C_s
1133	O₃H⁺	protonated ozone	¹A^'	C_s
1134	O₃H⁺	protonated ozone
1135	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1136	C₂H₂O	Oxirene	¹A₁	C_2v
1137	CH₂CO	Ketene	¹A₁	C_2v
1138	CH₂CO⁺	Ketene cation	²B₁	C_2v
1139	HCCOH	ethynol	¹A^'	C_s
1140	CH₂CS	Thioketene
1141	Be(OH)₂	Beryllium hydroxide
1142	Be(OH)₂	Beryllium hydroxide
1143	Be(OH)₂	Beryllium hydroxide
1144	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1145	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1146	NH₂NO	Nitrosamide	¹A	C₁
1147	CH₂O₂	Dioxirane	¹A₁	C_2v
1148	H₂COO	Dioxymethyl radical	²A^'	C_s
1149	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1150	HCOOH	Formic acid	¹A^'	C_s
1151	HCOOH	Formic acid
1152	H₂O₃	Hydrogen trioxide	¹A	C₂
1153	HSSSH	trisulfane	¹A	C₂
1154	HSSSH	trisulfane	¹A^'	C_s
1155	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1156	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1157	BH₃CO	Borane carbonyl	¹A₁	C_3v
1158	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1159	CH₂CHO	Vinyloxy radical	²A^"	C_s
1160	CH₂COH⁺	ketene, protonated
1161	CH₃CO	Acetyl radical	²A^'	C_s
1162	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1163	CH₂NOH	formaldoxime	¹A^'	C_s
1164	CH₃NO	nitrosomethane	¹A^'	C_s
1165	CHONH₂	formamide	¹A^'	Planar
1166	CHONH₂	formamide	¹A	Non-Planar
1167	CNOH₃	1,2-oxaziridine	¹A	C₁
1168	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1169	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1170	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1171	CHSNH₂	thioformamide
1172	NHCHSH	Methanimidothioic acid
1173	CH₂OOH	CH2OOH radical	²A	C₁
1174	CH₃OO	methylperoxy radical	²A^"	C_s
1175	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1176	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1177	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1178	C₂H₄O⁺	ethylene oxide cation
1179	CH₂CHOH	ethenol	¹A^'	C_s
1180	CH₃CHO	Acetaldehyde	¹A^'	C_s
1181	CH₃CHO⁺	acetaldehyde cation
1182	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1183	C₂H₄S	Thiirane	¹A₁	C_2v
1184	CH₂CHSH	Ethenethiol
1185	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1186	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1187	NH₂CHOH⁺	Formamide, O-protonated
1188	CH₂(OH)₂	methanediol	¹A	C₂
1189	CH₃SSH	Hydrogen methyl disulfide
1190	HSCH₂SH	Methanedithiol
1191	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1192	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1193	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1194	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1195	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1196	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1197	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1198	CH₃OCH₂	methoxymethyl radical	²A	C₁
1199	NH₂CH₂OH	aminomethanol
1200	CH₃CH₂OH	Ethanol	¹A^'	C_s
1201	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1202	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1203	CH₃CH₂SH	ethanethiol	¹A	C₁
1204	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1205	CH₃SCH₃⁺	dimethyl sulfide cation
1206	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1207	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1208	H₂OCH₃OH	water methanol dimer	¹A	C₁
1209	CuF₂	Copper difluoride	²Π_g	D_∞h
1210	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1211	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1212	FCN	Cyanogen fluoride	¹Σ	C_∞v
1213	ClCN	chlorocyanogen	¹Σ	C_∞v
1214	BrCN	Cyanogen bromide	¹Σ	C_∞v
1215	ICN	Cyanogen iodide	¹Σ	C_∞v
1216	FBO	Boron monofluoride monoxide
1217	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1218	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1219	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1220	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1221	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1222	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1223	ZnCl₂	Zinc dichloride	¹A₁	C_2v
1224	BeBr₂	Beryllium bromide
1225	CaBr₂	Calcium dibromide
1226	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1227	FCO	Carbonyl fluoride	²A^'	C_s
1228	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1229	ClCO	carbonyl monochloride	²A^'	C_s
1230	BF₂	Boron difluoride radical	²A₁	C_2v
1231	FNO	Nitrosyl fluoride	¹A^'	C_s
1232	ClNO	Nitrosyl chloride	¹A^'	C_s
1233	FNS	Thionitrosyl fluoride	¹A^'	C_s
1234	FSN	Thiazyl fluoride	¹A^'	C_s
1235	OPCl	Phosphorus oxychloride
1236	BrNO	Nitrosyl bromide	¹A^'	C_s
1237	INO	Nitrosyl iodide	¹A^'	C_s
1238	CF₂	Difluoromethylene	¹A₁	D_∞h
1239	CF₂	Difluoromethylene	³B₁	C_2v
1240	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1241	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1242	CFCl	chlorofluoromethylene	¹A^'	C_s
1243	SiF₂	Silicon difluoride	¹A₁	C_2v
1244	SiF₂	Silicon difluoride	³B₁	C_2v
1245	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1246	CCl₂	dichloromethylene	¹A₁	C_2v
1247	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1248	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1249	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1250	GeF₂	Germanium difluoride	¹A₁	C_2v
1251	GeCl₂	Germanium dichloride	¹A₁	C_2v
1252	CBr₂	dibromomethylene	¹A₁	C_2v
1253	CBr₂	dibromomethylene	³B₁	C_2v
1254	FOO	Dioxygen monofluoride radical	²A^"	C_s
1255	FOO⁺	Fluorine dioxide cation
1256	ClOO	chloroperoxy radical	²A^"	C_s
1257	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1258	OClO	Chlorine dioxide	²B₁	D_∞h
1259	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1260	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1261	ClSO	Sulfur chloride oxide	²A^"	C_s
1262	ClS₂	Sulfur chloride	²A^"	C_s
1263	BrOO	Bromine dioxide
1264	OBrO	Bromine dioxide radical	²B₁	C_2v
1265	NF₂	Difluoroamino radical	²B₁	C_2v
1266	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1267	PF₂	Phosphorus difluoride
1268	PF₂⁺	Phosphorus difluoride cation
1269	FClO	chlorosyl fluoride	¹A^'	C_s
1270	F₂O	Difluorine monoxide	¹A₁	C_2v
1271	ClOF	Chlorine hypofluorite	¹A^'	C_s
1272	SF₂	sulfur difluoride	¹A₁	C_2v
1273	SF₂^-	sulfur difluoride anion	²A^'	C_s
1274	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1275	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1276	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1277	SCl₂	Sulfur dichloride	¹A₁	C_2v
1278	SeF₂	Selenium difluoride
1279	BrOCl	Bromine hypochlorite	¹A^'	C_s
1280	SeCl₂	Selenium Dichloride
1281	SBr₂	Sulfur dibromide
1282	SeBr₂	Selenium dibromide
1283	BrOBr	Bromine oxide	¹A₁	C_2v
1284	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1285	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1286	Br₃^-	tribromide anion
1287	I₃^-	triiodide
1288	SFCl	Sulfur chloride fluoride
1289	HCCF	Fluoroacetylene	¹Σ	C_∞v
1290	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1291	HCCCl	Chloroacetylene	¹Σ	C_∞v
1292	HCCBr	bromoacetylene	¹Σ	C_∞v
1293	HFCO	formyl fluoride	¹A^'	C_s
1294	HFCO⁺	formyl fluoride cation	²A^'	C_s
1295	COHCl	Formyl chloride	¹A^'	C_s
1296	COHBr	Formyl bromide	¹A^'	C_s
1297	BHF₂	Difluoroborane	¹A₁	C_2v
1298	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1299	CHCl₂	dichloromethyl radical	²B₁	C_2v
1300	CHCl₂	dichloromethyl radical	²A^'	C_s
1301	CHF₂	difluoromethyl radical	²A	C_s
1302	CHF₂⁺	difluoromethyl cation
1303	CHFCl	Chlorofluoromethyl radical
1304	CHFCl⁺	Chlorofluoromethyl cation
1305	CHCl₂⁺	dichloromethyl cation
1306	CHBr₂	dibromomethyl radical
1307	HOClO	Chlorous acid	¹A	C₁
1308	NHF₂	difluoramine
1309	NHCl₂	dichloroamine
1310	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1311	CH₂FCl	fluorochloromethane	¹A^'	C_s
1312	SiH₂F₂	difluorosilane
1313	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1314	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1315	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1316	CH₂FI	fluoroiodomethane
1317	CH₂Br₂	dibromomethane	¹A₁	C_2v
1318	CH₂ClI	chloroiodomethane
1319	CH₂I₂	Diiodomethane
1320	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1321	CH₃MgBr	Methyl Magnesium Bromide
1322	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1323	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1324	C₂H₃Br	vinyl bromide	¹A^'	C_s
1325	C₂H₃I	Vinyl iodide
1326	CH₂FOH	fluoromethanol
1327	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1328	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1329	CHClCH₃	1-chloroethyl radical	²A	C₁
1330	C₂H₅F	fluoroethane	¹A^'	C_s
1331	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1332	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1333	C₂H₅I	Ethyl iodide
1334	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1335	XeF₂	Xenon difluoride
1336	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1337	C₄	Carbon tetramer	³Σ_g	D_∞h
1338	C₄	Carbon tetramer
1339	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1340	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1341	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1342	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1343	C₄H₄	cyclobutadiene	¹A_g	D_2h
1344	C₄H₄	Tetrahedrane
1345	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1346	C₄H₆	1-Methylcyclopropene	¹A	C₁
1347	C₄H₆	Cyclobutene	¹A₁	C_2v
1348	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1349	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1350	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1351	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1352	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1353	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1354	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1355	C₄H₈	methylcyclopropane	¹A^'	C_s
1356	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1357	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1358	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1359	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1360	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1361	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1362	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1363	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1364	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1365	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1366	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1367	Li₃N	trilithium nitride	¹A^'	D_3h
1368	Li₃N	trilithium nitride	¹A₁	C_3v
1369	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1370	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1371	P₄	Phosphorus tetramer	¹A₁	T_d
1372	As₄	Arsenic tetramer	¹A₁	T_d
1373	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1374	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1375	H₂CNCN	cyanamide, methylene
1376	HNCCNH	Ethenediimine
1377	C₃H₃N	acrylonitrile	¹A^'	C_s
1378	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1379	CH₃N₃	methyl azide	¹A^'	C_s
1380	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1381	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1382	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1383	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1384	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1385	CH₅N₃	Guanidine	¹A	C₁
1386	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1387	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1388	H₂NCHCHNH₂	diaminoethylene
1389	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1390	CH₆N₃⁺	guanidinium	¹A₁	D₃
1391	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1392	CH₇N₃	triaminomethane
1393	C₄H₈	cyclobutane	¹A₁	D_2d
1394	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1395	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1396	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1397	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1398	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1399	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1400	N(SiH₃)₃	trisilylamine
1401	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1402	(CH₃)₃NH⁺	protonated trimethyl amine
1403	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1404	K₂O₂	dipotassium dioxide
1405	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1406	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1407	ONNO	NO dimer	¹A_g	trans C2H
1408	ONNO	NO dimer	¹A₁	cis C2V
1409	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1410	CO₃^--	carbonate	¹A₁^'	D_3h
1411	CS₃^--	Carbonotrithioate
1412	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1413	NO₃^-	nitrate anion	¹A₁^'	D_3h
1414	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1415	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1416	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1417	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1418	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1419	SO₃^--	Sulfate dianion
1420	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1421	SeO₃	selenium trioxide	¹A₁^'	D_3h
1422	S₄	Sulfur tetramer
1423	S₄	Sulfur tetramer
1424	S₄	Sulfur tetramer
1425	TeO₃	Tellurium trioxide
1426	HCO₃^-	bicarbonate anion
1427	HNO₃	Nitric acid	¹A^'	C_s
1428	HSO₃	Hydroxysulfonyl radical	²A	C₁
1429	NH₂NO₂	nitramide	¹A^'	C_s
1430	C₃H₂O	Propadienal
1431	C₃H₂O	Propadienal
1432	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1433	H₂CO₃	Carbonic acid	¹A₁	C_2v
1434	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1435	H₂SO₃	Sulfurous acid	¹A^'	C_s
1436	C₂H₃NO	Nitrosoethylene
1437	CH₃NCO	methylisocyante
1438	HOCH₂CN	cyanomethanol
1439	CH₃COO^-	acetate anion	¹A^'	eclipsed
1440	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1441	CH₃ONO	Methyl nitrite	¹A^'	C₁
1442	NH₂COOH	Carbamic acid	¹A^'	C_s
1443	NH₂COOH	Carbamic acid	¹A	C₁
1444	H₃BO₃	Boric acid	¹A^'	C_3h
1445	H₃AlO₃	Aluminum hydroxide
1446	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1447	C₃H₄O	allenol	¹A^'	C_s
1448	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1449	CH₂CHCHO	Acrolein	¹A^'	C_s
1450	CH₂CHCHO	Acrolein
1451	NH₂CONH₂	Urea	¹A	C₂
1452	NH₂CONH₂	Urea	¹A^'	C_s
1453	NH₂CONH₂	Urea	¹A₁	C_2v
1454	NH₂CSNH₂	Thiourea	¹A	C₂
1455	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1456	CH₃COOH	Acetic acid	¹A^'	C_s
1457	CH₃OCHO	methyl formate	¹A^'	C_s
1458	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1459	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1460	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1461	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1462	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1463	HCOOHH₂O	Formic acid water dimer	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 anion	²A^'	C_s
1486	C₃H₆S	Thietane	¹A^'	C_s
1487	C₃H₆S	Thiirane, methyl-	¹A	C₁
1488	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1489	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1490	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1491	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1492	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1493	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1494	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1495	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1496	C₃H₇OH	1-Propanol	¹A^'	C_s
1497	C₃H₇OH	1-Propanol
1498	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1499	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1500	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1501	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1502	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1503	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1504	Li₂F₂	Lithium fluoride dimer
1505	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1506	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1507	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1508	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1509	FNO₂	Nitryl fluoride	¹A₁	C_2v
1510	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1511	ClNO₂	Nitryl chloride	¹A₁	C_2v
1512	ClONO	chlorine nitrite	¹A^'	CS cis
1513	BrONO	Bromine nitrite	¹A^'	CS trans
1514	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1515	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1516	CF₂O	Carbonic difluoride	¹A₁	C_2v
1517	CF₂O⁺	Carbonic difluoride cation
1518	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1519	CCl₂O	Phosgene	¹A₁	C_2v
1520	Cl₂CS	Thiophosgene	¹A₁	C_2v
1521	COBr₂	Carbonic dibromide	¹A₁	C_2v
1522	BF₃	Borane, trifluoro-	¹A^'	D_3h
1523	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1524	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1525	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1526	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1527	BF₃⁺	boron trifluoride cation
1528	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1529	BClF₂	Chlorodifluoroborane
1530	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1531	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1532	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1533	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1534	BCl₃⁺	Boron Trichloride cation
1535	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1536	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1537	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1538	BBr₃	Boron tribromide	¹A₁^'	D_3h
1539	ClO₃^-	chlorate anion	¹A₁	C_3v
1540	CF₃	Trifluoromethyl radical	²A₁	C_3v
1541	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1542	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1543	CF₂Cl	difluorochloromethyl radical
1544	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1545	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1546	CFCl₂	dichlorofluoromethyl radical
1547	CCl₃	Trichloromethyl radical	²A₁	C₃
1548	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1549	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1550	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1551	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1552	CBr₃	tribromomethyl radical
1553	FOOF	Perfluoroperoxide	¹A	C₂
1554	ClO₂F	Chloryl fluoride	¹A^'	C_s
1555	F₂SO	Thionyl Fluoride	¹A^'	C_s
1556	ClOOCl	Dichlorine dioxide	¹A	C₂
1557	FSSF	Difluorodisulfane	¹A	C₂
1558	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1559	SOCl₂	thionyl chloride	¹A^'	C_s
1560	SSCl₂	Thiothionyl chloride
1561	SeOCl₂	selenium oxychloride	¹A^'	C_s
1562	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1563	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1564	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1565	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1566	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1567	NCl₃	nitrogen trichloride	¹A₁	C_3v
1568	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1569	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1570	SbF₃	Antimony Trifluoride
1571	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1572	SbCl₃	Antimony Trichloride
1573	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1574	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1575	NI₃	Nitrogen triiodide
1576	PI₃	Phosphorus triiodide
1577	ClSSCl	Disulfur dichloride	¹A	C₂
1578	SF₃	Sulfur trifluoride	²A^'	C_s
1579	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1580	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1581	BrF₃	Bromine trifluoride	¹A₁	C_2v
1582	IF₃	iodone trifluoride
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	CHF₂I	difluoroiodomethane
1596	CHBr₂F	dibromofluoromethane
1597	CHFClI	fluorochloroiodomethane
1598	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1599	CHBr₃	bromoform	¹A₁	C_3v
1600	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1601	AsF₃H⁺	Arsenic trifluoride, protonated
1602	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1603	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1604	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1605	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1606	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1607	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1608	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1609	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1610	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1611	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1612	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1613	CH₃COF	Acetyl fluoride	¹A^'	NULL
1614	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1615	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1616	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1617	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1618	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1619	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1620	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1621	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1622	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1623	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1624	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1625	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1626	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1627	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1628	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1629	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1630	CH₂CHCH₂F	Allyl Fluoride
1631	CH₂CHCH₂F	Allyl Fluoride
1632	CH₃CHCHF	trans-1-Fluoro-1-propene
1633	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1634	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1635	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1636	CH₂FCH₂OH	2-fluoroethanol
1637	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1638	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1639	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1640	CH₂FCH₂CH₃	1-Fluoropropane
1641	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1642	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1643	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1644	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1645	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1646	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1647	B₅H₉	pentaborane9
1648	C₅H₄	pentatetraene
1649	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1650	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1651	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1652	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1653	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1654	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1655	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1656	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1657	C₅H₆	Propellane	¹A₁	D_3h
1658	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1659	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1660	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1661	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1662	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1663	C₅H₈	1,4-Pentadiene	¹A	C₂
1664	C₅H₈	1-pentyne	¹A^'	C_s
1665	C₅H₈	2,3-Pentadiene	¹A	C₁
1666	C₅H₈	Bicyclo[1.1.1]pentane
1667	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1668	C₅H₈	Cyclopentene	¹A^'	C_s
1669	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1670	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1671	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1672	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1673	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1674	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1675	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1676	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1677	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1678	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1679	C₅H₁₂	Pentane	¹A₁	C_2v
1680	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1681	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1682	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1683	C₃H₂N₂	Malononitrile	¹A₁	C_s
1684	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1685	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1686	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1687	C₄H₄N	pyrrolide radical	²A₂	C_2v
1688	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1689	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1690	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1691	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1692	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1693	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1694	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1695	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1696	C₄H₅N	Pyrrole	¹A₁	C_2v
1697	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1698	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1699	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1700	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1701	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1702	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1703	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1704	C₅H₈	Spiropentane	¹A₁	D_2d
1705	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1706	C₄H₉N	Pyrrolidine	¹A^'	C_s
1707	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1708	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1709	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1710	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1711	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1712	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1713	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1714	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1715	B₂O₃	diboron trioxide
1716	B₂O₃	diboron trioxide
1717	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1718	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1719	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1720	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1721	PO₄^---	phosphate	¹A₁	T_d
1722	SO₄^--	sulfate	¹A₁	T_d
1723	HOONO₂	peroxy nitric acid	¹A	C₁
1724	HSO₄^-	bisulfate anion	¹A^'	C_s
1725	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1726	CHOCOOH	oxo acetic acid	¹A^'	C_s
1727	CHOOCHO	diformyl ether
1728	H₂SO₄	Sulfuric acid	¹A	C₁
1729	H₂SeO₄	Selenic acid	¹A	C₂
1730	C₃H₃NO	Isoxazole	¹A^'	C_s
1731	C₃H₃NO	Oxazole	¹A^'	C_s
1732	C₃H₃NS	Thiazole
1733	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1734	H₃PO₄	Phosphoric Acid	¹A	C₃
1735	C₄H₄O	Furan	¹A₁	C₂
1736	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1737	C₄H₄S	Thiophene	¹A₁	C_2v
1738	C₄H₄Se	selenophene
1739	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1740	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1741	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1742	C₃H₄O₂	propanedial	¹A	C₁
1743	C₃H₄O₂	propenalol	¹A^'	C_s
1744	HOCHCCHOH	allenediol	¹A	C₂
1745	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1746	C₂H₄O₃	trioxolane124	¹A	C₂
1747	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1748	CH₂CHCONH₂	Acrylamide	¹A	C_s
1749	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1750	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1751	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1752	H₂NCH₂COOH	Glycine	¹A^'	C_s
1753	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1754	C₄H₆O	cis-2-butenal	¹A	C_s
1755	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1756	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1757	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1758	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1759	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1760	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1761	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1762	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1763	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1764	CH₂CHSCHCH₂	Divinyl sulfide
1765	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1766	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1767	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1768	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1769	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1770	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1771	C₃H₇NO	dimethylformamide	¹A^'	C_s
1772	C₃H₇NO	Propanamide	¹A^'	C₁
1773	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1774	C₄H₈O	Cyclobutanol	¹A^'	C₁
1775	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1776	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1777	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1778	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1779	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1780	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1781	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1782	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1783	C₃H₈O₂	Propylene glycol	¹A	C₁
1784	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1785	C₄H₁₀O	1-Butanol	¹A^'	C_s
1786	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1787	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1788	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1789	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1790	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1791	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1792	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1793	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1794	C₄H₉SH	1-Butanethiol
1795	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1796	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1797	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1798	FNO₃	Fluorine nitrate	¹A^'	C_s
1799	ClONO₂	Chlorine nitrate	¹A^'	C_s
1800	BrONO₂	Bromine nitrate	¹A^'	C_s
1801	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1802	ClO₄^-	perchlorate anion	¹A₁	T_d
1803	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1804	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1805	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1806	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1807	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1808	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1809	CF₄	Carbon tetrafluoride	¹A₁	T_d
1810	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1811	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1812	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1813	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1814	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1815	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1816	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1817	CCl₄	Carbon tetrachloride	¹A₁	T_d
1818	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1819	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1820	CBrCl₂F	bromodichlorofluoromethane
1821	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1822	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1823	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1824	CBr₂ClF	dibromochlorofluoromethane
1825	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1826	CCl₃I	trichloroiodomethane
1827	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1828	CFClBrI	fluorochlorobromoiodomethane
1829	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1830	CF₂I₂	difluorodiiodomethane
1831	CBr₄	Carbon tetrabromide	¹A₁	T_d
1832	CCl₂I₂	dichlorodiiodomethane
1833	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1834	GeBr₄	Germanium tetrabromide
1835	CI₄	tetraiodomethane
1836	SiI₄	silicon tetraiodide
1837	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1838	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1839	SeF₄	Selenium tetrafluoride
1840	SCl₄	Sulfur tetrachloride
1841	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1842	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1843	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1844	HClO₄	perchloric acid	¹A	C_s
1845	HSO₃F	Fluorosulfonic acid	¹A	C₁
1846	CF₃OH	trifluoromethanol	¹A^'	C_s
1847	CH₂ClCCCl	1,3-dichloropropyne
1848	CHCl₂CCH	3,3-dichloropropyne
1849	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1850	CHCl₂CHO	dichloroacetaldehyde
1851	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1852	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1853	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1854	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1855	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1856	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1857	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1858	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1859	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1860	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1861	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1862	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1863	CH₂FCH₂CH₂F	1,3-difluoropropane
1864	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1865	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1866	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1867	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1868	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1869	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1870	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1871	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1872	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1873	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1874	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1875	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1876	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1877	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1878	XeF₄	Xenon tetrafluoride
1879	C₂H₂N₂O	Furazan
1880	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1881	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1882	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1883	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1884	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1885	C₆H₄	Benzyne	¹A₁	C_2v
1886	C₆H₅	phenyl	²A₁	C_2v
1887	C₆H₅^-	phenyl anion	¹A₁	C_2v
1888	C₆H₆	Prismane
1889	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1890	C₆H₆	Benzene	¹A_1g	D_6h
1891	C₆H₆	Benzvalene	¹A₁	C_2v
1892	C₆H₆	Dewar Benzene
1893	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1894	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1895	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1896	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1897	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1898	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1899	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1900	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1901	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1902	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1903	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1904	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1905	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1906	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1907	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1908	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1909	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1910	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1911	C₆H₁₀	1-Hexyne	¹A^'	C_s
1912	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1913	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1914	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1915	C₆H₁₀	2-Hexyne	¹A^'	C₁
1916	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1917	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1918	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1919	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1920	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1921	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1922	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1923	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1924	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1925	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1926	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1927	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1928	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1929	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1930	C₆H₁₂	Cyclohexane	¹A	twist boat
1931	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1932	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1933	C₆H₁₂	hex-1-ene	¹A^'	C_s
1934	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1935	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1936	C₆H₁₄	Hexane	¹A_g	C_2h
1937	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1938	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1939	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1940	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1941	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1942	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1943	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1944	CH₃N₅	5-Aminotetrazole	¹A	C₁
1945	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1946	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1947	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1948	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1949	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1950	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1951	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1952	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1953	C₅H₅N	Pyridine	¹A₁	C_2v
1954	B₃N₃H₆	borazine	¹A₁^'	D_3h
1955	C₆H₆	Fulvene	¹A₁	C_2v
1956	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1957	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1958	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1959	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1960	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1961	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1962	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1963	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1964	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1965	C₅H₉N	Pentanenitrile	¹A^'	C_s
1966	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1967	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1968	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1969	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1970	C₅H₁₁N	Piperidine	¹A^'	NH axial
1971	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1972	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1973	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1974	C₂O₄^--	oxalate anion	¹A_g	D_2h
1975	C₂O₄^--	oxalate anion	¹A₁	D_2d
1976	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1977	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1978	C₃H₂O₃	vinylene carbonate
1979	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1980	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1981	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1982	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1983	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1984	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1985	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1986	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1987	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1988	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1989	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1990	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1991	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1992	C₄H₅NS	4-Methylthiazole	¹A	C₁
1993	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1994	C₅H₆O	2H-Pyran
1995	C₅H₆O	2-methylfuran	¹A^'	C_s
1996	C₅H₆O	3-Methylfuran	¹A^'	C_s
1997	C₅H₆O	Pentadienal
1998	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1999	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
2000	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
2001	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
2002	C₄H₆O₂	2,3-Butanedione	¹A	C₂
2003	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
2004	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
2005	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
2006	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
2007	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
2008	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
2009	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
2010	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
2011	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
2012	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
2013	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
2014	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
2015	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
2016	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
2017	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
2018	C₄H₇NO	Methacrylamide	¹A	C₁
2019	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
2020	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
2021	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
2022	C₃H₇ONO	Propyl nitrite	¹A	C₁
2023	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
2024	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
2025	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
2026	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2027	NH₂COOC₂H₅	Urethane	¹A	C₁
2028	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2029	C₅H₈O	Cyclopentanone	¹A	C₂
2030	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2031	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2032	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2033	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2034	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2035	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2036	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2037	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2038	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2039	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2040	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2041	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2042	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2043	C₄H₉NO	Butanamide	¹A	C₁
2044	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2045	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2046	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2047	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2048	C₅H₁₀O	Cyclopentanol	¹A	C₁
2049	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2050	C₅H₁₀O	Pentanal	¹A^'	C₁
2051	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2052	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2053	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2054	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2055	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2056	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2057	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2058	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2059	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2060	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2061	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2062	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2063	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2064	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2065	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2066	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2067	C₅H₁₂O	2-Pentanol	¹A	C₁
2068	C₅H₁₂O	3-Pentanol	¹A	C₁
2069	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2070	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2071	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2072	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2073	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2074	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2075	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
2076	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2077	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2078	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2079	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2080	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2081	C₄F₂	difluorobutadiyne
2082	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2083	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2084	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2085	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2086	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2087	C₂ClF₃	Ethene, chlorotrifluoro-
2088	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2089	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2090	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2091	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2092	C₂Br₄	tetrabromoethene
2093	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2094	SiF₅^-	silicon pentafluoride anion
2095	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2096	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2097	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2098	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2099	SF₅	Sulfur pentafluoride	²A₁	C_4v
2100	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2101	BrF₅	bromine pentafluoride	¹A₁	C_4v
2102	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2103	IF₅	pentafluoroiodine
2104	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2105	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2106	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2107	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2108	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2109	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2110	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2111	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2112	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2113	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2114	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2115	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2116	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2117	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2118	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2119	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2120	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2121	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2122	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2123	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2124	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2125	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2126	C₄H₈O₂	Butanoic acid	¹A	C₁
2127	C₆H₅CH₂	benzyl radical	²B₁	C_s
2128	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2129	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2130	C₆H₅CH₃	toluene	¹A^'	C_s
2131	C₇H₈	Norbornadiene	¹A₁	C_2v
2132	C₇H₁₂	Norbornane	¹A₁	C_2v
2133	C₇H₁₄	cycloheptane	¹A	C₂
2134	C₇H₁₆	2-methylhexane	¹A	C₁
2135	C₇H₁₆	3-methylhexane	¹A	C₁
2136	C₇H₁₆	heptane	¹A₁	C_2v
2137	CH(CN)₃	tricyanomethane
2138	HN=C=C(CN)₂	Dicyanoketenimine
2139	C₆H₅NH₂	aniline	¹A^'	C_s
2140	C₆H₁₃N	cyclohexanamine	¹A	C₁
2141	C₆H₁₅N	triethylamine	¹A	C₃
2142	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2143	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2144	C₅H₄O₂	furfural	¹A^'	OCCO cis
2145	C₅H₄O₂	furfural	¹A^'	OCCO trans
2146	C₆H₅OH	phenol	¹A^'	C_s
2147	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2148	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2149	C₅H₈O₂	Acetylacetone	¹A	C₂
2150	C₇H₁₀	Norbornene
2151	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2152	C₆H₁₂O	Oxepane
2153	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2154	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2155	F₂CCCF₂	tetrafluoroallene
2156	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2157	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2158	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2159	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2160	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2161	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2162	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2163	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2164	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2165	C₆H₅Br	bromobenzene	¹A₁	C_2v
2166	C₈H₆	Calicene	¹A₁	C_2v
2167	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2168	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2169	C₈H₆	Pentalene	¹A_g	C_2h
2170	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2171	C₈H₈	cubane	¹A_1G	O_h
2172	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2173	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2174	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2175	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2176	C₈H₁₆	cyclooctane	¹A₁	D_4d
2177	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2178	C₈H₁₈	Octane	¹A_G	C_2h
2179	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2180	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2181	S₄N₄	Tetrasulfur tetranitride
2182	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2183	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2184	C₆H₅OCH₃	Anisole	¹A^'	C_s
2185	C₅H₉NO₂	Proline	¹A	C₁
2186	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2187	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2188	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2189	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2190	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2191	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2192	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2193	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2194	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2195	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2196	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2197	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2198	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2199	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2200	C₆H₄Cl₂	1,4-dichlorobenzene
2201	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2202	C₉H₈	Indene	¹A^'	C_s
2203	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2204	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2205	C₉H₂₀	Nonane	¹A₁	C_2v
2206	C(CN)₄	tetracyanomethane	¹A₁	T_d
2207	C₅H₄N₄	purine	¹A	C_s
2208	C₈H₇N	Indole	¹A^'	C_s
2209	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2210	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2211	C₆H₅COOH	benzoic acid	¹A^'	C_s
2212	CH₃COC₆H₅	acetophenone	¹A	C₁
2213	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2214	C₃F₆	hexafluoropropene
2215	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2216	C₈H₁₈O	1-Octanol
2217	C₁₀H₈	Azulene	¹A₁	C_2v
2218	C₁₀H₈	naphthalene	¹A_g	D_2h
2219	C₁₀H₁₀	bullvalene
2220	C₁₀H₁₆	adamantane	¹A₁	T_d
2221	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2222	C₁₀H₂₂	Decane	¹A_G	C_2h
2223	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2224	C₄F₆	perfluorobutadiene	¹A	C₂
2225	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2226	C₃F₈	perfluoropropane	¹A₁	C_2v
2227	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2228	C₁₂H₈	biphenylene	¹A_g	D_2h
2229	C₁₂H₁₀	biphenyl	¹A	D₂
2230	C₁₂H₁₀	Heptalene	¹A	C₂
2231	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2232	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2233	S₂F₁₀	disulphur decafluoride
2234	C₁₃H₁₀	Fluorene
2235	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2236	C₁₄H₁₄	Bibenzyl	¹A	C₂
2237	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2238	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2239	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2240	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2241	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2242	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	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	SiH₄⁺	Silane cation	sih4+
9	Cr	Chromium atom	cr
10	Mn	Manganese atom	mn
11	HI⁺	Hydrogen iodide cation	hi+
12	H₂I⁺	Iodonium	h2i+
13	Fe	Iron atom	fe
14	Co	Cobalt atom	cobalt
15	Ni	Nickel atom	ni
16	TiN	Titanium mononitride	tin
17	SbN	Antimony nitride	sbn
18	CuO	Copper Monoxide	cuo
19	SeO⁺	selenium monoxide cation	seo+
20	H₂ONH₃	Water Ammonia Dimer	h2onh3
21	KI	Potassium Iodide	ki
22	ZnF^-	Zinc monofluoride anion	znf-
23	ZnF⁺	Zinc monofluoride cation	znf+
24	SbF	Antimony monofluoride	sbf
25	SbCl	Antimony monochloride	sbcl
26	FHF	Hydrogen difluoride	fhf
27	CuCN	Copper cyanide	cucn
28	HCNN	diazomethyl radical	hcnn
29	NH₂BHNH₂	diaminoborane	nh2bhnh2
30	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
31	CS₂H⁺	Carbon disulfide, protonated	cs2h+
32	HNNO	nitrosoazane	hnno
33	CH₃CO^-	Acetyl anion	ch3co-
34	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
35	CH₃OOH	Methyl peroxide	ch3ooh
36	CH₂BrI	bromoiodomethane	ch2bri
37	CH₂CHF⁺	fluoroethene cation	ch2chf+
38	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
39	B(CH₃)₃	trimethylborane	bme3
40	SiH(CH₃)₃	trimethylsilane	trimsi
41	C₃H₇N	Azetidine	azet
42	Li₂O₂	dilithium dioxide	li2o2
43	Na₂O₂	disodium dioxide	na2o2
44	CO₃	Carbon trioxide	co3
45	C₂H₂CO	cyclopropenone	c2h2co
46	HCCCHO	2-propynal	hcccho
47	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
48	H₂CS₃	thiocarbonic acid	h2cs3
49	C₃H₄O	2-Propyn-1-ol	c107197
50	C₃H₄O	Methylketene	c6004440
51	NH₂CONH₂⁺	Urea cation	urea+
52	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
53	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
54	Na₂F₂	Sodium Fluoride Dimer	na2f2
55	AlBr₃	Aluminum Bromide	albr3
56	ClO₃	Chlorine trioxide	clo3
57	BrO₃^-	Bromate anion	bro3-
58	AsBr₃	Arsenic tribromide	asbr3
59	CHCl₂I	dichloroiodomethane	chcl2i
60	CHI₃	Iodoform	chi3
61	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
62	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
63	CH₂CFCH₃	2-fluoropropene	2fpro
64	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
65	C₅H₇	1,3-pentadienyl radical	pdyl
66	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
67	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
68	C₅H₁₀	Cyclopentane	c287923
69	C₂H₃N₃	1H-1,2,4-Triazole	c288880
70	C₄H₅N	2H-pyrrole	pyrrole2
71	C₄H₅N	3H-pyrrole	pyrrole3
72	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
73	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
74	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
75	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
76	C₄H₄O⁺	Furan cation	furan+
77	C₂H₆N₂O	Urea, methyl-	c598505
78	C₄H₈O	Furan, tetrahydro-	thf
79	C₄H₁₀O⁺	1-Butanol cation	butanol1+
80	ClFO₃	Perchloryl fluoride	clfo3
81	CCl₄⁺	Carbon tetrachloride cation	ccl4+
82	CF₃I	trifluoroiodomethane	cf3i
83	CBr₃I	tribromoiododmethane	cbr3i
84	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
85	CHClCCHCl	1,3-dichloroallene	chclcchcl
86	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
87	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
88	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
89	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
90	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
91	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
92	C₄H₉F	1-fluorobutane	butaf1
93	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
94	C₆H₆	2,4-Hexadiyne	hexadiyne
95	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
96	C₆H₆⁺	Benzene cation	c6h6+
97	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
98	C₆H₁₀	cyclohexene	cyclohexene
99	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
100	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
101	C₆H₁₂	3-methylenepentane	c760214
102	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
103	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
104	C₅H₅N	E-2,4-pentadienenitrile	bdcn
105	Li₂CO₃	Lithium Carbonate	li2co3
106	C₄H₄O₂	2(5H)-Furanone	furanone
107	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
108	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
109	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
110	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
111	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
112	C₅H₁₀O	2-Pentanone	mpk
113	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
114	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
115	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
116	C₂FCl₃	fluorotrichloroethene	c2fcl3
117	SbCl₅	Antimony pentachloride	sbcl5
118	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
119	C₇H₈	cycloheptatriene	cht
120	C₇H₈	Quadricyclane	qucy
121	C₆H₇N	2-Methylpyridine	mp
122	C₆H₁₃N	2-Methylpiperidine	pip2m
123	N₂O₅	Dinitrogen pentoxide	n2o5
124	C₆H₅O	phenoxy radical	phenoxy
125	C₅H₅NO	2(1H)-Pyridinone	c72762006
126	C₅H₅NO	2(3H)-Pyridinone	c9000048
127	C₅H₅NO	2(5H)-Pyridinone	c9000037
128	C₅H₅NO	2-Pyridinol	c109104
129	C₅H₅NO	3(2H)-Pyridinone	c9000004
130	C₅H₅NO	3(4H)-Pyridinone	c9000026
131	C₅H₅NO	3(6H)-Pyridinone	c9000015
132	C₅H₅NO	3-Pyridinol	c109002
133	C₅H₅NO	4(1H)-Pryidinone	c9000060
134	C₅H₅NO	4(3H)-Pryidinone	c9000059
135	C₅H₅NO	4-Pyridinol	c626642
136	C₆H₆O	2,4-Cyclohexadienone	c24599573
137	C₆H₅SH	Benzenethiol	phsh
138	C₄H₈O₂S	Sulfolane	sulfolane
139	CH(C₂H₃)₃	trivinyl methane	tvm
140	C₆H₁₂O	hexanal	c6h12o
141	CF₃COCl	trifluoroacetyl chloride	cf3cocl
142	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
143	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
144	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
145	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
146	C₆H₅F	Fluorobenzene	bzf
147	CH₃C₆H₄CH₃	meta-xylene	mxylene
148	CH₃C₆H₄CH₃	paraxylene	pxylene
149	C₄O₄^--	squarate dianion	c4o4--
150	S₈	Octasulfur	s8
151	C₄H₄N₂O₂	Uracil	uracil
152	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
153	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
154	IF₇	Iodine heptafluoride	if7
155	C₆H₄F₂	metadifluorobenzene	mdfb
156	C₆N₄^-	tetracyanoethylene anion	tcne-
157	Fe(CO)₅	Iron pentacarbonyl	ipc
158	Fe(C₅H₅)₂	ferrocene	fecp2
159	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
160	C₁₂H₈	Acenaphthylene	acenaph
161	C₁₄H₁₀	Phenanthrene	phenanthrene
162	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