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

List of which calculations are completed at HF /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	¹Σ_g	D_∞h
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	DF	Hydrofluoric acid-d	¹Σ	C_∞v
277	HF	Hydrogen fluoride	¹Σ	C_∞v
278	HF^-	hydrogen fluoride anion	²Σ	C_∞v
279	HF⁺	hydrogen fluoride cation	²Π	C_∞v
280	DCl	Hydrochloric acid-d	¹Σ	C_∞v
281	HCl	Hydrogen chloride	¹Σ	C_∞v
282	HCl^-	hydrogen chloride anion	²Σ	C_∞v
283	HCl⁺	hydrogen chloride cation	²Π	C_∞v
284	HBr	hydrogen bromide	¹Σ	C_∞v
285	HBr^-	hydrogen bromide anion	²Σ	C_∞v
286	HBr⁺	hydrogen bromide cation	²Π	C_∞v
287	HI	Hydrogen iodide	¹Σ	C_∞v
288	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
289	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
290	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
291	Ne	Neon atom	¹S	K_h
292	Ne	Neon atom
293	Ne^-	Neon atom anion	²S	K_h
294	Ne⁺	Neon atom cation	²P	K_h
295	Ar	Argon atom	¹S	K_h
296	Ar^-	Argon atom anion	²S	K_h
297	Ar⁺	Argon atom cation	²P	K_h
298	Kr	Krypton atom	¹S	K_h
299	Kr⁺	Krypton cation	²P	K_h
300	Xe	Xenon atom	¹S	K_h
301	HeLi⁺	Helium Lithium cation
302	NeH	neon hydrogen	²Σ	C_∞v
303	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
304	ArH⁺	Argon hydride cation	¹Σ	C_∞v
305	KrH⁺	Protonated Krypton	¹Σ	C_∞v
306	XeH⁺	Xenon, protonated	¹Σ	C_∞v
307	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
308	Li₂	Lithium diatomic	¹Σ_g	D_∞v
309	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
310	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
311	NaLi	lithium sodium	¹Σ	C_∞v
312	NaLi^-	lithium sodium anion	²Σ	C_∞v
313	NaLi⁺	lithium sodium cation	²Σ	C_∞v
314	LiK	Lithium Potassium	¹Σ	C_∞v
315	Na₂	Sodium diatomic	¹Σ_g	D_∞h
316	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
317	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
318	NaK	Sodium Potassium	¹Σ	C_∞v
319	NaK⁺	Sodium Potassium diatomic cation		1
320	K₂	Potassium diatomic	¹Σ_g	D_∞h
321	Cu₂	Copper diatomic	¹Σ_g	D_∞h
322	LiBe	Lithium Beryllium	²Σ	C_∞v
323	LiMg	Lithium magnesium	²Σ	C_∞v
324	NaBe	Sodium Beryllium	²Σ	C_∞v
325	NaMg	Sodium Magnesium	²Σ	C_∞v
326	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
327	Be₂	Beryllium diatomic	³Π_g	D_∞h
328	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
329	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
330	BeMg	Beryllium Magnesium	¹Σ	C_∞v
331	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
332	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
333	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
334	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
335	LiB	Lithium boride	³Π	C_∞v
336	LiAl	Lithium Aluminum
337	NaAl	Sodium aluminum	¹Σ	C_∞v
338	BeB	Beryllium monoboride	²Π	C_∞v
339	B₂	Boron diatomic	³Σ_g	D_∞h
340	B₂	Boron diatomic	¹Σ_g	D_∞h
341	B₂	Boron diatomic	⁵Σ_u	D_∞h
342	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
343	B₂⁺	Boron diatomic cation	²Π	D_∞h
344	BAl	Boron Aluminum	³Σ	C_∞v
345	Al₂	Aluminum diatomic	³Σ_g	D_∞h
346	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
347	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
348	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
349	BGa	Boron Gallium	³Σ	C_∞v
350	AlGa	Aluminum Gallium	³Σ	C_∞v
351	AlGa	Aluminum Gallium	¹Σ	C_∞v
352	Ga₂	Gallium diatomic	³P_iu
353	HBBH	Diborane(2)	³Σ_G	D_∞h
354	LiBH₄	Lithium borohydride	¹A₁	C_3v
355	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
356	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
357	B₂H₆	Diborane	¹A_g	D_2h
358	B₂H₆⁺	Diborane cation
359	Al₂H₆	dialane	¹A_G	D_2h
360	Ga₂H₆	digallane	¹A_G	D_2h
361	LiC	Lithium Carbide	⁴Σ	C_∞v
362	BeC	Beryllium Carbide	³Σ^-	C_∞v
363	BeC	Beryllium Carbide
364	CaC	Calcium monocarbide
365	BC	boron monocarbide	⁴Σ^-	C_∞v
366	BC	boron monocarbide	²Π	C_∞v
367	BC^-	boron monocarbide anion	³Π_u	C_∞v
368	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
369	BC⁺	boron monocarbide cation	³Σ	C_∞v
370	BC⁺	boron monocarbide cation	¹Σ	C_∞v
371	AlC	Aluminum carbide	⁴Σ	C_∞v
372	BSi	Boron silicide	⁴Σ	C_∞v
373	BSi	Boron silicide	²Σ	C_∞v
374	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
375	C₂	Carbon diatomic	³Π_u	D_∞h
376	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
377	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
378	C₂⁺	carbon diatomic cation	²Π	D_∞h
379	SiC	silicon monocarbide	³Σ	C_∞v
380	SiC	silicon monocarbide	¹Σ	C_∞v
381	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
382	SiC⁺	silicon monocarbide cation	²Π	C_∞v
383	Si₂	Silicon diatomic	³Σ_g	D_∞h
384	Si₂	Silicon diatomic	¹Σ_g	D_∞h
385	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
386	Si₂⁺	silcon diatomic cation	²Π	D_∞h
387	GeC	Germanium monocarbide	¹Σ	C_∞v
388	GeC	Germanium monocarbide
389	SiGe	Silicon Germanium
390	Ge₂	Germanium diatomic	³Σ_g	D_∞h
391	C₂H	Ethynyl radical	²Σ	C_∞v
392	C₂H^-	Ethynyl anion	¹Σ	C_∞v
393	C₂H⁺	Ethynyl cation	³Π	C_∞v
394	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
395	ZnCH₂	Zinc methylene	³B₁	C_2v
396	ZnCH₂	Zinc methylene	¹A₁	C_2v
397	ZnCH₂	Zinc methylene	¹A^'	C_s
398	C₂H₂	Acetylene	¹Σ_g	D_∞h
399	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
400	C₂H₂⁺	acetylene cation
401	CCH₂	vinylidene	¹A₁	C_2v
402	CCH₂	vinylidene	³B₂	C_2v
403	H₂CC^-	vinylidene anion
404	HCCH^-	acetylene anion
405	HCCH^-	acetylene anion
406	Si₂H₂	disilyne
407	Si₂H₂	disilyne
408	Si₂H₂	disilyne
409	Si₂H₂	disilyne
410	CH₃Li	methyl lithium	¹A₁	C_3v
411	CuCH₃	monomethyl copper	¹A₁	C_3v
412	ZnCH₃	Zinc monomethyl	²A₁	C_3v
413	CH₂BH	methyleneborane	¹A₁	C_2v
414	C₂H₃	vinyl	²A^'	C_s
415	C₂H₃^-	vinyl anion	¹A^'	C_s
416	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
417	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
418	C₂H₄	Ethylene	¹A_g	D_2h
419	C₂H₄^-	Ethylene anion	²B_2g	D_2h
420	C₂H₄^-	Ethylene anion	²A_g	C_2h
421	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
422	C₂H₄⁺	Ethylene cation	²B₃	D₂
423	CH₃CH	methylmethylene	³A^"	C_s
424	CH₂SiH₂	silaethylene	¹A₁	C_2v
425	Si₂H₄	Disilene
426	Si₂H₄	Disilene
427	Si₂H₄	Disilene
428	CH₃BH₂	methylborane	¹A^'	C_s
429	C₂H₅	Ethyl radical	²A^'	C_s
430	C₂H₅^-	Ethyl anion	¹A^'	C_s
431	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
432	C₂H₅⁺	Ethyl cation	¹A^'	C_s
433	C₂H₆	Ethane	¹A_1g	D_3d
434	C₂H₆	Ethane	¹A₁^'	D_3h
435	C₂H₆⁺	ethane cation	²B_g	C_2h
436	C₂H₆⁺	ethane cation	²A_g	C_i
437	CH₃SiH₃	methyl silane	¹A₁	C₃
438	Si₂H₆	disilane	¹E_u	D_3d
439	GeH₃CH₃	methyl germane	¹A₁	C_3v
440	C₂H₇⁺	Ethane, protonated	¹A	C₂
441	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
442	LiN	Lithium Nitride	³Σ	C_∞v
443	LiN	Lithium Nitride	¹Σ	C_∞v
444	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
445	LiP	Lithium monophosphide
446	LiP	Lithium monophosphide
447	BeN	Beryllium mononitride	⁴Σ	C_∞v
448	BeN	Beryllium mononitride	²Π	C_∞v
449	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
450	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
451	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
452	MgN	Magnesium Nitride
453	MgN	Magnesium Nitride
454	BN^-	boron nitride anion	²Σ	C_∞v
455	AlN^-	aluminum mononitride anion	²Σ	C_∞v
456	AlN⁺	aluminum mononitride cation	²Π	C_∞v
457	BP	Boron monophosphide	³Π	C_∞v
458	BP	Boron monophosphide	¹Σ	C_∞v
459	AlP	Aluminum monophosphide	³Σ	C_∞v
460	AlP	Aluminum monophosphide	³Π	C_∞v
461	AlP	Aluminum monophosphide	¹Σ	C_∞v
462	GaN	Gallium mononitride	³Π	C_∞v
463	GaN	Gallium mononitride	¹Σ	C_∞v
464	GaP	Gallium monophosphide	³Σ	C_∞v
465	GaP	Gallium monophosphide	¹Σ	C_∞v
466	GaAs	Gallium arsenide	³Π
467	GaAs	Gallium arsenide	¹Σ
468	BN	boron nitride	³Π	C_∞v
469	BN	boron nitride	¹Σ	C_∞v
470	BN⁺	boron nitride cation	²Π	C_∞v
471	AlN	Aluminum nitride	³Π_i	C_∞v
472	AlN	Aluminum nitride	¹Σ	C_∞v
473	CN	Cyano radical	²Σ	C_∞v
474	CN^-	cyanide anion	¹Σ	C_∞v
475	CN⁺	Cyano cation	¹Σ	C_∞v
476	CP	Carbon monophosphide	²Σ	C_∞v
477	CP^-	carbon monophosphide anion	¹Σ	C_∞v
478	CP⁺	carbon monophosphide cation	³Σ	C_∞v
479	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
480	SiN	Silicon nitride	²Σ	C_∞v
481	SiN^-	silicon mononitride anion	¹Σ	C_∞v
482	SiN⁺	silicon mononitride cation	³Π	C_∞v
483	SiP	Silicon monophosphide	²Π	C_∞v
484	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
485	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
486	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
487	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
488	N₂	Nitrogen diatomic
489	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
490	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
491	PN	Phosphorus mononitride	¹Σ	C_∞v
492	PN^-	phosphorus nitride anion	²Π	C_∞v
493	PN⁺	phosphorus nitride cation	²Π	C_∞v
494	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
495	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
496	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
497	AsN	Arsenic mononitride	¹Σ	C_∞v
498	AsP	Arsenic monophosphide	¹Σ	C_∞v
499	As₂	Arsenic diatomic	¹Σ_g	D_∞h
500	HNB	hydrogen nitrogen boron	²Σ	C_∞v
501	HNC	hydrogen isocyanide	¹Σ	C_∞v
502	HCN	Hydrogen cyanide	¹Σ	C_∞v
503	HCN^-	Hydrogen cyanide anion	²A^'	C_s
504	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
505	HNC⁺	hydrogen isocyanide cation
506	HCP	Phosphaethyne	¹Σ	C_∞v
507	HCP⁺	Phosphaethyne cation
508	NNH	Dinitrogen monohydride	²A^'	C_s
509	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
510	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
511	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
512	LiNH₂	lithium amide
513	HBNH	Boranimine	¹Σ	C_∞v
514	CNH₂	Aminomethylidyne radical	²B₂	C_2v
515	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
516	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
517	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
518	HCNH	methyleneazane	²A^'	CS cis
519	HCNH	methyleneazane	²A^'	CS trans
520	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
521	H₂NN	Isodiazene
522	N₂H₂	(E)-diazene	¹A_g	C_2h
523	N₂H₂	(Z)-Diazene	¹A₁	C_2v
524	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
525	CH₂NH	Methanimine	¹A^'	C_s
526	CH₂NH⁺	Methanimine cation
527	CHNH₂	aminomethylene
528	CHNH₂⁺	Aminocarbene cation
529	CH₂PH	Phosphaethene	¹A^'	C_s
530	BH₂NH₂	Boranamine
531	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
532	N₂H₄	Hydrazine	¹A	C₂
533	N₂H₄⁺	hydrazine cation	²A_G	C_2h
534	P₂H₄	Diphosphine	¹A	C₂
535	CH₃NH₂	methyl amine	¹A^'	C_s
536	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
537	CH₃PH₂	Methyl phosphine	¹A^'	C_s
538	SiH₃NH₂	Silane, amino
539	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
540	BH₃PH₃	borane phosphine
541	BH₃NH₃	borane ammonia	¹A₁	C_3v
542	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
543	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
544	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
545	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
546	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
547	N₂H₇⁺	ammonia ammonium dimer
548	LiO	lithium oxide	²Σ	C_∞v
549	LiO^-	lithium oxide anion	¹Σ	C_∞v
550	LiO^-	lithium oxide anion	³Σ	C_∞v
551	LiO⁺	lithium oxide cation	³Σ	C_∞v
552	LiO⁺	lithium oxide cation	¹Σ	C_∞v
553	LiS	Lithium monosulfide	²Π	C_∞v
554	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
555	NaO	sodium monoxide	²Σ	C_∞v
556	NaO^-	sodium oxide anion	¹Σ	C_∞v
557	NaO⁺	sodium oxide cation	³Σ	C_∞v
558	KO	Potassium monoxide	²Σ	C_∞v
559	KO⁺	Potassium monoxide cation	³Σ	C_∞v
560	NaS	Sodium sulfide	²Π	C_∞v
561	CuO	Copper Monoxide	²Π	C_∞v
562	LiSe	Lithium monoselenide
563	BeO	beryllium oxide	¹Σ	C_∞v
564	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
565	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
566	BeS	beryllium sulfide	¹Σ	C_∞v
567	MgO	magnesium oxide	¹Σ⁺	C_∞v
568	MgO^-	magnesium oxide anion	²Σ	C_∞v
569	MgO⁺	magnesium oxide cation	²Π	C_∞v
570	CaO	Calcium monoxide	¹Σ	C_∞v
571	MgS	magnesium sulfide	¹Σ	C_∞v
572	MgS^-	magnesium sulfide anion	²Σ	C_∞v
573	MgS⁺	magnesium sulfide cation	²Π	C_∞v
574	CaS	Calcium sulfide	¹Σ	C_∞v
575	ZnO	zinc monoxide	¹Σ	C_∞v
576	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
577	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
578	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
579	BO	boron monoxide	²Σ	C_∞v
580	BO^-	boron monoxide anion	¹Σ	C_∞v
581	AlO	Aluminum monoxide	²Σ	C_∞v
582	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
583	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
584	BS	boron sulfide	²Σ	C_∞v
585	BS^-	boron monosulfide anion	¹Σ	C_∞v
586	BS⁺	boron monosulfide cation	¹Σ	C_∞v
587	AlS	Aluminum sulfide	²Σ	C_∞v
588	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
589	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
590	ScO	Scandium monoxide	²Σ	C_∞v
591	GaO	Gallium monoxide	²Σ	C_∞v
592	GaS	Gallium monosulfide
593	BO⁺	boron monoxide cation	¹Σ	C_∞v
594	CO	Carbon monoxide	¹Σ	C_∞v
595	CO	Carbon monoxide	³Π	C_∞v
596	CO^-	carbon monoxide anion	²Π	C_∞v
597	CO⁺	carbon monoxide cation	²Σ	C_∞v
598	CS	carbon monosulfide	¹Σ	C_∞v
599	CS^-	carbon monosulfide anion	²Π	C_∞v
600	CS⁺	carbon monosulfide cation	²Σ	C_∞v
601	SiO	Silicon monoxide	¹Σ	C_∞v
602	SiO^-	silicon monoxide anion	²Π	C_∞v
603	SiO⁺	silicon monoxide cation	²Σ	C_∞v
604	SiS	silicon monosulfide	¹Σ	C_∞v
605	SiS^-	silicon monosulfide anion	²Π	C_∞v
606	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
607	TiO	Titanium monoxide	³Δ	C_∞v
608	CSe	Carbon monoselenide	¹Σ	C_∞v
609	CSe^-	Carbon monoselenide anion	²Π	C_∞v
610	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
611	GeO	Germanium monoxide	¹Σ	C_∞v
612	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
613	GeS	Germanium monosulfide	¹Σ	C_∞v
614	SiSe	Silicon Monoselenide
615	SiSe⁺	Silicon Monoselenide cation
616	GeSe	Germanium monoselenide
617	NO	Nitric oxide	²Π	C_∞v
618	NO^-	nitric oxide anion	³Σ	C_∞v
619	NO^-	nitric oxide anion	¹Δ	C_∞v
620	NO⁺	nitric oxide cation	¹Σ	C_∞v
621	NS	Mononitrogen monosulfide	²Π	C_∞v
622	NS^-	nitrogen sulfide anion	³Σ	C_∞v
623	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
624	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
625	PO	Phosphorus monoxide	²Π	C_∞v
626	PO^-	phosphorus monoxide anion	³Σ	C_∞v
627	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
628	PS	phosphorus sulfide	²Σ	C_∞v
629	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
630	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
631	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
632	VO	Vanadium monoxide	⁴Σ^-
633	AsO	Arsenic monoxide	²Π	C_∞v
634	NSe	Nitrogen monoselenide	²Π	C_∞v
635	AsS	Arsenic monosulfide	²Π	C_∞v
636	PSe	Phosphorus monoselenide	²Π	C_∞v
637	AsSe	Arsenic monoselenide	²Π	C_∞v
638	O₂	Oxygen diatomic	³Σ_g	D_∞h
639	O₂	Oxygen diatomic	¹Δ_g	D_∞h
640	O₂^-	oxygen diatomic anion	²Π	D_∞h
641	O₂^--	dioxygen dianion
642	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
643	SO	Sulfur monoxide	³Σ	C_∞v
644	SO	Sulfur monoxide	¹Σ	C_∞v
645	SO^-	sulfur monoxide anion	²Π	C_∞v
646	SO⁺	sulfur monoxide cation	²Π	C_∞v
647	S₂	Sulfur diatomic	³Σ_g	D_∞h
648	S₂	Sulfur diatomic	¹Σ	D_∞h
649	S₂^-	sulfur diatomic anion	²Π	D_∞h
650	S₂⁺	sulfur diatomic cation	²Π	D_∞h
651	SeO	Selenium monoxide	³Σ	C_∞v
652	SeO	Selenium monoxide	¹?	C_∞v
653	SeO^-	selenium monoxide anion	²Π	C_∞v
654	SeO⁺	selenium monoxide cation	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	³Σ	C_∞v
692	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
693	HSO⁺	Sulfur Monoxide, S-protonated
694	SOH	Sulfur Hydroxide
695	SOH⁺	Sulfur Monoxide, protonated
696	HS₂	Thiosulfeno radical	²A^"	C_s
697	H₂CO	Formaldehyde	¹A₁	C_2v
698	H₂CO^-	formaldehyde anion	²A^'	C_s
699	H₂CO^-	formaldehyde anion
700	H₂CO⁺	formaldehyde cation	²B₂	C_2v
701	HOCH	hydroxycarbene	¹A^'	CS trans
702	HOCH	hydroxycarbene	¹A^'	CS cis
703	H₂CS	Thioformaldehyde	¹A₁	C_2v
704	H₂CS^-	thioformaldehyde anion
705	H₂CS^-	thioformaldehyde anion
706	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
707	H₂CSe	Selenoformaldehyde
708	H₂NO	nitroxide	²B₁	C_2v
709	H₂NO	nitroxide	²A^'	C_s
710	H₂O₂	Hydrogen peroxide	¹A	C₂
711	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
712	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
713	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
714	H₂OO	water oxide
715	HOSH	hydrogen thioperoxide
716	H₂S₂	Disulfane	¹A	C₂
717	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
718	H₂Se₂	hydrogen diselenide
719	CH₂OH	Hydroxymethyl radical	²A	C₁
720	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
721	CH₃O	Methoxy radical	²A^'	C₁
722	CH₃O^-	methoxy anion	¹A₁	C_3v
723	CH₃O⁺	Methoxy cation	³A₁	C_3v
724	CH₃S	thiomethoxy	²A^'	C_3v
725	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
726	NH₂OH	hydroxylamine	¹A^'	C_s
727	NH₂OH⁺	Hydroxylamine cation
728	NH₃O	Ammonia Oxide	¹A₁	C_3v
729	H₂POH	Phosphinous acid	¹A₁^'	CS trans
730	H₂POH	Phosphinous acid	¹A₁^'	CS cis
731	H₃PO	Phosphine oxide	¹A₁	C_3v
732	NH₂SH	Thiohydroxylamine
733	NH₂SH	Thiohydroxylamine
734	NH₃S	sulfidoazane
735	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
736	CH₃OH	Methyl alcohol	¹A^'	C_s
737	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
738	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
739	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
740	CH₃OH⁺	Methyl alcohol cation	²A	C₁
741	CH₃SH	Methanethiol	¹A^'	C_s
742	CH₃SH⁺	Methanethiol cation	²A^"	C_s
743	SiH₃OH	silanol
744	CH₃SeH	Methane selenol	¹A^'	C_s
745	NH₂OH₂⁺	protonated hydroxylamine
746	NH₃OH⁺	N-protonated hydroxylamine
747	H₂OH₂O	water dimer	¹A^'	C_s
748	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
749	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
750	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
751	LiF	lithium fluoride	¹Σ	C_∞v
752	LiCl	lithium chloride	¹Σ	C_∞v
753	LiCl^-	lithium chloride anion	²Σ	C_∞v
754	LiCl⁺	lithium chloride cation	²Π	C_∞v
755	NaF	sodium fluoride	¹Σ	C_∞v
756	NaF^-	sodium fluoride anion	²Σ	C_∞v
757	NaF⁺	sodium fluoride cation	²Σ	C_∞v
758	KF	Potassium Fluoride	¹Σ	C_∞v
759	NaCl	Sodium Chloride	¹Σ	C_∞v
760	NaCl^-	sodium chloride anion	²Σ	C_∞v
761	NaCl⁺	sodium chloride cation	²Π	C_∞v
762	KCl	Potassium Chloride	¹Σ	C_∞v
763	CuF	Copper monofluoride	¹Σ	C_∞v
764	LiBr	Lithium Bromide	¹Σ	C_∞v
765	LiBr^-	lithium bromide anion	²Σ	C_∞v
766	LiBr⁺	lithium bromide cation	²Π	C_∞v
767	CuCl	Copper monochloride	¹Σ	C_∞v
768	NaBr	Sodium Bromide	¹Σ	C_∞v
769	NaBr^-	sodium bromide anion	²Σ	C_∞v
770	NaBr⁺	sodium bromide cation	²Π	C_∞v
771	KBr	Potassium Bromide	¹Σ	C_∞v
772	LiI	Lithium Iodide
773	NaI	Sodium Iodide
774	LiF^-	lithium fluoride anion	²Σ	C_∞v
775	LiF⁺	lithium fluoride cation	²Π	C_∞v
776	BeF	Beryllium monofluoride	²Σ	C_∞v
777	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
778	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
779	BeCl	beryllium monochloride	²Σ	C_∞v
780	MgF	Magnesium monofluoride	²Σ	C_∞v
781	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
782	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
783	CaF	Calcium monofluoride	²Σ	C_∞v
784	MgCl	magnesium monochloride	²Σ	C_∞v
785	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
786	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
787	CaCl	calcium monochloride	²Σ	C_∞v
788	TiCl	Titanium Monochloride	⁴Σ	C_∞v
789	ZnF	Zinc monofluoride	²Σ	C_∞v
790	ZnCl	Zinc monochloride	²Σ	C_∞v
791	CaBr	Calcium monobromide
792	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
793	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
794	BF	Boron monofluoride	¹Σ	C_∞v
795	BF^-	Boron monofluoride anion	²Π	C_∞v
796	BF⁺	Boron monofluoride cation	²Σ	C_∞v
797	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
798	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
799	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
800	BCl	boron monochloride	¹Σ	C_∞v
801	BCl^-	boron monochloride anion	²Π	C_∞v
802	BCl⁺	boron monochloride cation	²Σ	C_∞v
803	AlCl	Aluminum monochloride	¹Σ	C_∞v
804	AlCl^-	aluminum monochloride anion	²Π	C_∞v
805	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
806	ScF	Scandium monofluoride	¹Σ	C_∞v
807	BBr	Boron monobromide	¹Σ	C_∞v
808	GaF	Gallium monofluoride	¹Σ	C_∞v
809	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
810	AlBr	Aluminum monobromide
811	GaCl	Gallium monochloride	¹Σ_G	C_∞v
812	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
813	AlI	Aluminum monoiodide
814	GaBr	Gallium monobromide
815	CF	Fluoromethylidyne	²Π	C_∞v
816	CF^-	carbon monofluoride anion	³Σ	C_∞v
817	CF^-	carbon monofluoride anion	¹Σ	C_∞v
818	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
819	CCl	carbon monochloride	²Π	C_∞v
820	CCl^-	carbon monochloride anion	³Σ	C_∞v
821	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
822	SiF	silicon monofluoride	²Π	C_∞v
823	SiF^-	silicon monofluoride anion	³Σ	C_∞v
824	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
825	SiCl	Clorosilylidyne	²Π	C_∞v
826	SiCl^-	silicon monochloride anion	³Σ	C_∞v
827	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
828	CBr	Carbon monobromide	²Π	C_∞v
829	GeF	Germanium monofluoride	²Π	C_∞v
830	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
831	GeCl	Germanium monochloride	²Π	C_∞v
832	GeCl⁺	Germanium monochloride cation
833	SiBr	Silicon monobromide	²Π	C_∞v
834	SiBr⁺	Silicon monobromide cation
835	NF	nitrogen fluoride	³Σ	C_∞v
836	NF	nitrogen fluoride	¹Σ	C_∞v
837	NF^-	nitrogen monofluorine anion	²Π	C_∞v
838	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
839	NCl	nitrogen monochloride	³Σ	C_∞v
840	NCl	nitrogen monochloride	¹Σ	C_∞v
841	NCl^-	nitrogen monochloride anion	²Π	C_∞v
842	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
843	PF	phosphorus monofluoride	³Σ	C_∞v
844	PF	phosphorus monofluoride	¹Δ	C_∞v
845	PF^-	phosphorus monofluoride anion	²Π	C_∞v
846	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
847	PCl	phosphorus chloride	³Σ	C_∞v
848	PCl	phosphorus chloride	¹Σ	C_∞v
849	PCl^-	phosphorus monochloride anion	²Π	C_∞v
850	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
851	AsF	Arsenic monofluoride	³Σ	C_∞v
852	AsF	Arsenic monofluoride	¹Δ	C_∞v
853	NBr	nitrogen monobromide	³Σ^-	C_∞v
854	AsCl	Arsenic monochloride	³Σ	C_∞v
855	PBr	Phosphorus monobromide
856	FO	Oxygen monofluoride	²Π	C_∞v
857	FO^-	flourine oxide anion	¹Σ	C_∞v
858	FO⁺	fluorine monoxide cation	³Σ	C_∞v
859	ClO	Monochlorine monoxide	²Π	C_∞v
860	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
861	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
862	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
863	SF	Monosulfur monofluoride	²Π	C_∞v
864	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
865	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
866	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
867	SCl	sulfur monochloride	²Π	C_∞v
868	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
869	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
870	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
871	BrO	Bromine monoxide	²Π	C_∞v
872	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
873	BrO⁺	Bromine monoxide cation
874	SeF	Selenium monofluoride	²Π	C_∞v
875	SBr	Sulfur monobromide radical
876	SBr⁺	Sulfur monobromide cation
877	SeCl	Selenium monochloride	²Π	C_∞v
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	¹Σ	C_∞v
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	O₃H⁺	protonated ozone	¹A^'	C_s
1133	O₃H⁺	protonated ozone
1134	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1135	C₂H₂O	Oxirene	¹A₁	C_2v
1136	CH₂CO	Ketene	¹A₁	C_2v
1137	CH₂CO⁺	Ketene cation	²B₁	C_2v
1138	HCCOH	ethynol	¹A^'	C_s
1139	CH₂CS	Thioketene
1140	Be(OH)₂	Beryllium hydroxide
1141	Be(OH)₂	Beryllium hydroxide
1142	Be(OH)₂	Beryllium hydroxide
1143	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1144	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1145	NH₂NO	Nitrosamide	¹A	C₁
1146	CH₂O₂	Dioxirane	¹A₁	C_2v
1147	H₂COO	Dioxymethyl radical	²A^'	C_s
1148	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1149	HCOOH	Formic acid	¹A^'	C_s
1150	HCOOH	Formic acid
1151	H₂O₃	Hydrogen trioxide	¹A	C₂
1152	HSSSH	trisulfane	¹A	C₂
1153	HSSSH	trisulfane	¹A^'	C_s
1154	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1155	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1156	BH₃CO	Borane carbonyl	¹A₁	C_3v
1157	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1158	CH₂CHO	Vinyloxy radical	²A^"	C_s
1159	CH₂COH⁺	ketene, protonated
1160	CH₃CO	Acetyl radical	²A^'	C_s
1161	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1162	CH₂NOH	formaldoxime	¹A^'	C_s
1163	CH₃NO	nitrosomethane	¹A^'	C_s
1164	CHONH₂	formamide	¹A^'	Planar
1165	CHONH₂	formamide	¹A	Non-Planar
1166	CNOH₃	1,2-oxaziridine	¹A	C₁
1167	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1168	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1169	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1170	CHSNH₂	thioformamide
1171	NHCHSH	Methanimidothioic acid
1172	CH₂OOH	CH2OOH radical	²A	C₁
1173	CH₃OO	methylperoxy radical	²A^"	C_s
1174	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1175	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1176	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1177	C₂H₄O⁺	ethylene oxide cation
1178	CH₂CHOH	ethenol	¹A^'	C_s
1179	CH₃CHO	Acetaldehyde	¹A^'	C_s
1180	CH₃CHO⁺	acetaldehyde cation
1181	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1182	C₂H₄S	Thiirane	¹A₁	C_2v
1183	CH₂CHSH	Ethenethiol
1184	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1185	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1186	NH₂CHOH⁺	Formamide, O-protonated
1187	CH₂(OH)₂	methanediol	¹A	C₂
1188	CH₃OOH	Methyl peroxide	¹A	C₁
1189	CH₃SSH	Hydrogen methyl disulfide
1190	HSCH₂SH	Methanedithiol
1191	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1192	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1193	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1194	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1195	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1196	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1197	CH₃OCH₂	methoxymethyl radical	²A	C₁
1198	NH₂CH₂OH	aminomethanol
1199	CH₃CH₂OH	Ethanol	¹A^'	C_s
1200	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1201	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1202	CH₃CH₂SH	ethanethiol	¹A	C₁
1203	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1204	CH₃SCH₃⁺	dimethyl sulfide cation
1205	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1206	CuF₂	Copper difluoride	²Π_g	D_∞h
1207	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1208	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1209	FCN	Cyanogen fluoride	¹Σ	C_∞v
1210	ClCN	chlorocyanogen	¹Σ	C_∞v
1211	BrCN	Cyanogen bromide	¹Σ	C_∞v
1212	ICN	Cyanogen iodide	¹Σ	C_∞v
1213	FBO	Boron monofluoride monoxide
1214	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1215	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1216	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1217	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1218	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1219	BeBr₂	Beryllium bromide
1220	CaBr₂	Calcium dibromide
1221	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1222	FCO	Carbonyl fluoride	²A^'	C_s
1223	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1224	ClCO	carbonyl monochloride	²Σ	C_∞v
1225	BF₂	Boron difluoride radical	²A₁	C_2v
1226	FNO	Nitrosyl fluoride	¹A^'	C_s
1227	ClNO	Nitrosyl chloride	¹A^'	C_s
1228	FNS	Thionitrosyl fluoride	¹A^'	C_s
1229	FSN	Thiazyl fluoride	¹A^'	C_s
1230	OPCl	Phosphorus oxychloride
1231	BrNO	Nitrosyl bromide	¹A^'	C_s
1232	INO	Nitrosyl iodide	¹A^'	C_s
1233	CF₂	Difluoromethylene	¹A₁	D_∞h
1234	CF₂	Difluoromethylene	³B₁	C_2v
1235	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1236	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1237	CFCl	chlorofluoromethylene	¹A^'	C_s
1238	SiF₂	Silicon difluoride	¹A₁	C_2v
1239	SiF₂	Silicon difluoride	³B₁	C_2v
1240	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1241	CCl₂	dichloromethylene	¹A₁	C_2v
1242	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1243	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1244	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1245	GeF₂	Germanium difluoride	¹A₁	C_2v
1246	GeCl₂	Germanium dichloride	¹A₁	C_2v
1247	CBr₂	dibromomethylene	¹A₁	C_2v
1248	CBr₂	dibromomethylene	³B₁	C_2v
1249	FOO	Dioxygen monofluoride radical	²A^"	C_s
1250	FOO⁺	Fluorine dioxide cation
1251	ClOO	chloroperoxy radical	²A^"	C_s
1252	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1253	OClO	Chlorine dioxide	²B₁	D_∞h
1254	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1255	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1256	ClSO	Sulfur chloride oxide	²A^"	C_s
1257	ClS₂	Sulfur chloride	²A^"	C_s
1258	BrOO	Bromine dioxide
1259	OBrO	Bromine dioxide radical	²B₁	C_2v
1260	NF₂	Difluoroamino radical	²B₁	C_2v
1261	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1262	PF₂	Phosphorus difluoride
1263	PF₂⁺	Phosphorus difluoride cation
1264	FClO	chlorosyl fluoride	¹A^'	C_s
1265	F₂O	Difluorine monoxide	¹A₁	C_2v
1266	ClOF	Chlorine hypofluorite	¹A^'	C_s
1267	SF₂	sulfur difluoride	¹A₁	C_2v
1268	SF₂^-	sulfur difluoride anion	²A^'	C_s
1269	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1270	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1271	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1272	SCl₂	Sulfur dichloride	¹A₁	C_2v
1273	SeF₂	Selenium difluoride
1274	BrOCl	Bromine hypochlorite	¹A^'	C_s
1275	SeCl₂	Selenium Dichloride
1276	SBr₂	Sulfur dibromide
1277	SeBr₂	Selenium dibromide
1278	BrOBr	Bromine oxide	¹A₁	C_2v
1279	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1280	F₃^-	trifluoride anion	¹Σ	C_∞v
1281	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1282	Br₃^-	tribromide anion
1283	I₃^-	triiodide
1284	SFCl	Sulfur chloride fluoride
1285	HCCF	Fluoroacetylene	¹Σ	C_∞v
1286	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1287	HCCCl	Chloroacetylene	¹Σ	C_∞v
1288	HCCBr	bromoacetylene	¹Σ	C_∞v
1289	HFCO	formyl fluoride	¹A^'	C_s
1290	HFCO⁺	formyl fluoride cation	²A^'	C_s
1291	COHCl	Formyl chloride	¹A^'	C_s
1292	COHBr	Formyl bromide	¹A^'	C_s
1293	BHF₂	Difluoroborane	¹A₁	C_2v
1294	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1295	CHCl₂	dichloromethyl radical	²B₁	C_2v
1296	CHCl₂	dichloromethyl radical	²A^'	C_s
1297	CHF₂	difluoromethyl radical	²A	C_s
1298	CHF₂⁺	difluoromethyl cation
1299	CHFCl	Chlorofluoromethyl radical
1300	CHFCl⁺	Chlorofluoromethyl cation
1301	CHCl₂⁺	dichloromethyl cation
1302	CHBr₂	dibromomethyl radical
1303	HOClO	Chlorous acid	¹A	C₁
1304	HOClO	Chlorous acid	¹A^'	C_s
1305	NHF₂	difluoramine
1306	NHCl₂	dichloroamine
1307	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1308	CH₂FCl	fluorochloromethane	¹A^'	C_s
1309	SiH₂F₂	difluorosilane
1310	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1311	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1312	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1313	CH₂FI	fluoroiodomethane
1314	CH₂Br₂	dibromomethane	¹A₁	C_2v
1315	CH₂ClI	chloroiodomethane
1316	CH₂BrI	bromoiodomethane
1317	CH₂I₂	Diiodomethane
1318	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1319	CH₃MgBr	Methyl Magnesium Bromide
1320	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1321	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1322	C₂H₃Br	vinyl bromide	¹A^'	C_s
1323	C₂H₃I	Vinyl iodide
1324	CH₂FOH	fluoromethanol
1325	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1326	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1327	CHClCH₃	1-chloroethyl radical	²A	C₁
1328	C₂H₅F	fluoroethane	¹A^'	C_s
1329	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1330	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1331	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1332	XeF₂	Xenon difluoride
1333	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1334	C₄	Carbon tetramer	³Σ_g	D_∞h
1335	C₄	Carbon tetramer
1336	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1337	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1338	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1339	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1340	C₄H₄	cyclobutadiene	¹A_g	D_2h
1341	C₄H₄	Tetrahedrane
1342	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1343	C₄H₆	1-Methylcyclopropene	¹A	C₁
1344	C₄H₆	Cyclobutene	¹A₁	C_2v
1345	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1346	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1347	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1348	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1349	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1350	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1351	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1352	C₄H₈	methylcyclopropane	¹A^'	C_s
1353	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1354	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1355	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1356	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1357	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1358	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1359	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1360	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1361	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1362	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1363	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1364	Li₃N	trilithium nitride	¹A^'	D_3h
1365	Li₃N	trilithium nitride	¹A₁	C_3v
1366	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1367	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1368	P₄	Phosphorus tetramer	¹A₁	T_d
1369	As₄	Arsenic tetramer	¹A₁	T_d
1370	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1371	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1372	H₂CNCN	cyanamide, methylene
1373	HNCCNH	Ethenediimine
1374	C₃H₃N	acrylonitrile	¹A^'	C_s
1375	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1376	CH₃N₃	methyl azide	¹A^'	C_s
1377	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1378	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1379	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1380	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1381	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1382	CH₅N₃	Guanidine	¹A	C₁
1383	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1384	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1385	H₂NCHCHNH₂	diaminoethylene
1386	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1387	CH₆N₃⁺	guanidinium	¹A₁	D₃
1388	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1389	CH₇N₃	triaminomethane
1390	C₄H₈	cyclobutane	¹A₁	D_2d
1391	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1392	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1393	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1394	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1395	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1396	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1397	N(SiH₃)₃	trisilylamine
1398	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1399	(CH₃)₃NH⁺	protonated trimethyl amine
1400	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1401	Na₂O₂	disodium dioxide
1402	K₂O₂	dipotassium dioxide
1403	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1404	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1405	ONNO	NO dimer	¹A_g	trans C2H
1406	ONNO	NO dimer	¹A₁	cis C2V
1407	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1408	CO₃^--	carbonate	¹A₁^'	D_3h
1409	CS₃^--	Carbonotrithioate
1410	NO₃	Nitrogen trioxide	²B₂	one long, two short
1411	NO₃^-	nitrate anion	¹A₁^'	D_3h
1412	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1413	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1414	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1415	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1416	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1417	SO₃^--	Sulfate dianion
1418	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1419	SeO₃	selenium trioxide	¹A₁^'	D_3h
1420	S₄	Sulfur tetramer
1421	S₄	Sulfur tetramer
1422	S₄	Sulfur tetramer
1423	TeO₃	Tellurium trioxide
1424	HCO₃^-	bicarbonate anion
1425	HNO₃	Nitric acid	¹A^'	C_s
1426	HSO₃	Hydroxysulfonyl radical	²A	C₁
1427	NH₂NO₂	nitramide	¹A^'	C_s
1428	C₃H₂O	Propadienal
1429	C₃H₂O	Propadienal
1430	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1431	H₂CO₃	Carbonic acid	¹A₁	C_2v
1432	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1433	H₂SO₃	Sulfurous acid	¹A^'	C_s
1434	C₂H₃NO	Nitrosoethylene
1435	CH₃NCO	methylisocyante
1436	HOCH₂CN	cyanomethanol
1437	CH₃COO^-	acetate anion	¹A^'	eclipsed
1438	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1439	CH₃ONO	Methyl nitrite	¹A^'	C₁
1440	NH₂COOH	Carbamic acid	¹A^'	C_s
1441	NH₂COOH	Carbamic acid	¹A	C₁
1442	H₃BO₃	Boric acid	¹A^'	C_3h
1443	H₃AlO₃	Aluminum hydroxide
1444	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1445	C₃H₄O	allenol	¹A^'	C_s
1446	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1447	CH₂CHCHO	Acrolein	¹A^'	C_s
1448	CH₂CHCHO	Acrolein
1449	NH₂CONH₂	Urea	¹A	C₂
1450	NH₂CONH₂	Urea	¹A^'	C_s
1451	NH₂CONH₂	Urea	¹A₁	C_2v
1452	NH₂CSNH₂	Thiourea	¹A	C₂
1453	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1454	CH₃COOH	Acetic acid	¹A^'	C_s
1455	CH₃OCHO	methyl formate	¹A^'	C_s
1456	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1457	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1458	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1459	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1460	CH₂C(OH)NH₂	1-amino vinyl alchohol
1461	CH₃C(OH)=NH	Ethaninidic acid
1462	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1463	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1464	CH₃CONH₂	Acetamide	¹A^'	C₁
1465	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1466	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1467	CH₃CSNH₂	Ethanethioamide
1468	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1469	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1470	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1471	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1472	C₃H₅OH	Cyclopropanol	¹A	C₁
1473	C₃H₆O	2-Propen-1-ol	¹A	C₁
1474	C₃H₆O	Acetone enol	¹A^'	C_s
1475	C₃H₆O	Oxetane	¹A₁	C_2v
1476	C₃H₆O	Oxetane	¹A^'	C_s
1477	C₃H₆O	Propylene oxide	¹A	C₁
1478	CH₃CH₂CHO	Propanal	¹A^'	C_s
1479	CH₃COCH₃	Acetone	¹A₁	C_2v
1480	CH₃COCH₃^-	acetone anion	²A^'	C_s
1481	C₃H₆S	Thietane	¹A^'	C_s
1482	C₃H₆S	Thiirane, methyl-	¹A	C₁
1483	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1484	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1485	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1486	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1487	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1488	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1489	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1490	C₃H₇OH	1-Propanol	¹A^'	C_s
1491	C₃H₇OH	1-Propanol
1492	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1493	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1494	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1495	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1496	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1497	Li₂F₂	Lithium fluoride dimer
1498	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1499	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1500	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1501	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1502	FNO₂	Nitryl fluoride	¹A₁	C_2v
1503	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1504	ClNO₂	Nitryl chloride	¹A₁	C_2v
1505	ClONO	chlorine nitrite	¹A^'	CS cis
1506	BrONO	Bromine nitrite	¹A^'	CS trans
1507	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1508	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1509	CF₂O	Carbonic difluoride	¹A₁	C_2v
1510	CF₂O⁺	Carbonic difluoride cation
1511	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1512	CCl₂O	Phosgene	¹A₁	C_2v
1513	Cl₂CS	Thiophosgene	¹A₁	C_2v
1514	COBr₂	Carbonic dibromide	¹A₁	C_2v
1515	BF₃	Borane, trifluoro-	¹A^'	D_3h
1516	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1517	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1518	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1519	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1520	BF₃⁺	boron trifluoride cation
1521	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1522	BClF₂	Chlorodifluoroborane
1523	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1524	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1525	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1526	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1527	BCl₃⁺	Boron Trichloride cation
1528	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1529	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1530	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1531	BBr₃	Boron tribromide	¹A₁^'	D_3h
1532	ClO₃^-	chlorate anion	¹A₁	C_3v
1533	CF₃	Trifluoromethyl radical	²A₁	C_3v
1534	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1535	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1536	CF₂Cl	difluorochloromethyl radical
1537	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1538	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1539	CFCl₂	dichlorofluoromethyl radical
1540	CCl₃	Trichloromethyl radical	²A₁	C₃
1541	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1542	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1543	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1544	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1545	CBr₃	tribromomethyl radical
1546	FOOF	Perfluoroperoxide	¹A	C₂
1547	ClO₂F	Chloryl fluoride	¹A^'	C_s
1548	F₂SO	Thionyl Fluoride	¹A^'	C_s
1549	ClOOCl	Dichlorine dioxide	¹A	C₂
1550	FSSF	Difluorodisulfane	¹A	C₂
1551	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1552	SOCl₂	thionyl chloride	¹A^'	C_s
1553	SSCl₂	Thiothionyl chloride
1554	SeOCl₂	selenium oxychloride	¹A^'	C_s
1555	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1556	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1557	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1558	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1559	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1560	NCl₃	nitrogen trichloride	¹A₁	C_3v
1561	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1562	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1563	SbF₃	Antimony Trifluoride
1564	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1565	SbCl₃	Antimony Trichloride
1566	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1567	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1568	NI₃	Nitrogen triiodide
1569	PI₃	Phosphorus triiodide
1570	ClSSCl	Disulfur dichloride	¹A	C₂
1571	SF₃	Sulfur trifluoride	²A^'	C_s
1572	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1573	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1574	BrF₃	Bromine trifluoride	¹A₁	C_2v
1575	IF₃	iodone trifluoride
1576	HClO₃	Chloric Acid	¹A^'	C_s
1577	HClO₃	Chloric Acid	¹A	C₁
1578	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1579	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1580	SiHF₃	trifluorosilane
1581	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1582	CDCl₃	trichloromethane-d	¹A₁	C_3v
1583	CHCl₃	Chloroform	¹A₁	C_3v
1584	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1585	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1586	CHFClBr	fluorochlorobromomethane	¹A	C₁
1587	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1588	CHF₂I	difluoroiodomethane
1589	CHBr₂F	dibromofluoromethane
1590	CHFClI	fluorochloroiodomethane
1591	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1592	CHBr₃	bromoform	¹A₁	C_3v
1593	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1594	AsF₃H⁺	Arsenic trifluoride, protonated
1595	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1596	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1597	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1598	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1599	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1600	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1601	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1602	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1603	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1604	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1605	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1606	CH₃COF	Acetyl fluoride	¹A^'	NULL
1607	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1608	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1609	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1610	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1611	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1612	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1613	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1614	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1615	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1616	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1617	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1618	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1619	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1620	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1621	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1622	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1623	CH₂CHCH₂F	Allyl Fluoride
1624	CH₂CHCH₂F	Allyl Fluoride
1625	CH₃CHCHF	trans-1-Fluoro-1-propene
1626	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1627	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1628	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1629	CH₂FCH₂OH	2-fluoroethanol
1630	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1631	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1632	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1633	CH₂FCH₂CH₃	1-Fluoropropane
1634	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1635	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1636	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1637	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1638	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1639	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1640	B₅H₉	pentaborane9
1641	C₅H₄	pentatetraene
1642	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1643	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1644	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1645	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1646	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1647	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1648	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1649	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1650	C₅H₆	Propellane	¹A₁	D_3h
1651	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1652	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1653	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1654	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1655	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1656	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1657	C₅H₈	1,4-Pentadiene	¹A	C₂
1658	C₅H₈	1-pentyne	¹A^'	C_s
1659	C₅H₈	2,3-Pentadiene	¹A	C₁
1660	C₅H₈	Bicyclo[1.1.1]pentane
1661	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1662	C₅H₈	Cyclopentene	¹A^'	C_s
1663	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1664	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1665	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1666	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1667	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1668	C₅H₁₀	Cyclopentane	¹A	C₁
1669	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1670	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1671	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1672	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1673	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1674	C₅H₁₂	Pentane	¹A₁	C_2v
1675	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1676	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1677	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1678	C₃H₂N₂	Malononitrile	¹A₁	C_s
1679	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1680	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1681	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1682	C₄H₄N	pyrrolide radical	²A₂	C_2v
1683	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1684	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1685	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1686	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1687	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1688	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1689	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1690	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1691	C₄H₅N	Pyrrole	¹A₁	C_2v
1692	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1693	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1694	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1695	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1696	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1697	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1698	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1699	C₅H₈	Spiropentane	¹A₁	D_2d
1700	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1701	C₄H₉N	Pyrrolidine	¹A^'	C_s
1702	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1703	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1704	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1705	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1706	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1707	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1708	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1709	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1710	B₂O₃	diboron trioxide
1711	B₂O₃	diboron trioxide
1712	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1713	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1714	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1715	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1716	PO₄^---	phosphate	¹A₁	T_d
1717	SO₄^--	sulfate	¹A₁	T_d
1718	HOONO₂	peroxy nitric acid	¹A	C₁
1719	HSO₄^-	bisulfate anion	¹A^'	C_s
1720	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1721	CHOCOOH	oxo acetic acid	¹A^'	C_s
1722	CHOOCHO	diformyl ether
1723	H₂SO₄	Sulfuric acid	¹A	C₁
1724	H₂SeO₄	Selenic acid	¹A	C₂
1725	C₃H₃NO	Isoxazole	¹A^'	C_s
1726	C₃H₃NO	Oxazole	¹A^'	C_s
1727	C₃H₃NS	Thiazole
1728	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1729	H₃PO₄	Phosphoric Acid	¹A	C₃
1730	C₄H₄O	Furan	¹A₁	C₂
1731	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1732	C₄H₄S	Thiophene	¹A₁	C_2v
1733	C₄H₄Se	selenophene
1734	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1735	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1736	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1737	C₃H₄O₂	propanedial	¹A	C₁
1738	C₃H₄O₂	propenalol	¹A^'	C_s
1739	HOCHCCHOH	allenediol	¹A	C₂
1740	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1741	C₂H₄O₃	trioxolane124	¹A	C₂
1742	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1743	CH₂CHCONH₂	Acrylamide	¹A	C_s
1744	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1745	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1746	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1747	H₂NCH₂COOH	Glycine	¹A^'	C_s
1748	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1749	C₄H₆O	cis-2-butenal	¹A	C_s
1750	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1751	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1752	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1753	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1754	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1755	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1756	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1757	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1758	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1759	CH₂CHSCHCH₂	Divinyl sulfide
1760	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1761	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1762	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1763	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1764	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1765	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1766	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1767	C₃H₇NO	dimethylformamide	¹A^'	C_s
1768	C₃H₇NO	Propanamide	¹A^'	C₁
1769	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1770	C₄H₈O	Cyclobutanol	¹A^'	C₁
1771	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1772	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1773	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1774	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1775	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1776	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1777	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1778	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1779	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1780	C₃H₈O₂	Propylene glycol	¹A	C₁
1781	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1782	C₄H₁₀O	1-Butanol	¹A^'	C_s
1783	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1784	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1785	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1786	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1787	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1788	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1789	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1790	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1791	C₄H₉SH	1-Butanethiol
1792	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1793	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1794	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1795	FNO₃	Fluorine nitrate	¹A^'	C_s
1796	ClONO₂	Chlorine nitrate	¹A^'	C_s
1797	BrONO₂	Bromine nitrate	¹A^'	C_s
1798	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1799	ClO₄^-	perchlorate anion	¹A₁	T_d
1800	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1801	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1802	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1803	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1804	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1805	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1806	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1807	CF₄	Carbon tetrafluoride	¹A₁	T_d
1808	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1809	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1810	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1811	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1812	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1813	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1814	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1815	CCl₄	Carbon tetrachloride	¹A₁	T_d
1816	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1817	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1818	CBrCl₂F	bromodichlorofluoromethane
1819	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1820	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1821	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1822	CBr₂ClF	dibromochlorofluoromethane
1823	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1824	CCl₃I	trichloroiodomethane
1825	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1826	CFClBrI	fluorochlorobromoiodomethane
1827	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1828	CF₂I₂	difluorodiiodomethane
1829	CBr₄	Carbon tetrabromide	¹A₁	T_d
1830	CCl₂I₂	dichlorodiiodomethane
1831	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1832	GeBr₄	Germanium tetrabromide
1833	CI₄	tetraiodomethane
1834	SiI₄	silicon tetraiodide
1835	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1836	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1837	SeF₄	Selenium tetrafluoride
1838	SCl₄	Sulfur tetrachloride
1839	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1840	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1841	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1842	HClO₄	perchloric acid	¹A	C_s
1843	HSO₃F	Fluorosulfonic acid	¹A	C₁
1844	CF₃OH	trifluoromethanol	¹A^'	C_s
1845	CH₂ClCCCl	1,3-dichloropropyne
1846	CHCl₂CCH	3,3-dichloropropyne
1847	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1848	CHCl₂CHO	dichloroacetaldehyde
1849	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1850	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1851	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1852	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1853	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1854	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1855	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1856	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1857	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1858	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1859	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1860	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1861	CH₂FCH₂CH₂F	1,3-difluoropropane
1862	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1863	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1864	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1865	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1866	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1867	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1868	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1869	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1870	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1871	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1872	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1873	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1874	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1875	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1876	XeF₄	Xenon tetrafluoride
1877	C₂H₂N₂O	Furazan
1878	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1879	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1880	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1881	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1882	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1883	C₆H₄	Benzyne	¹A₁	C_2v
1884	C₆H₅	phenyl	²A₁	C_2v
1885	C₆H₅^-	phenyl anion	¹A₁	C_2v
1886	C₆H₆	Prismane
1887	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1888	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1889	C₆H₆	Benzene	¹A_1g	D_6h
1890	C₆H₆	Benzvalene	¹A₁	C_2v
1891	C₆H₆	Dewar Benzene
1892	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1893	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1894	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1895	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1896	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1897	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1898	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1899	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1900	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1901	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1902	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1903	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1904	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1905	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1906	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1907	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1908	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1909	C₆H₁₀	1-Hexyne	¹A^'	C_s
1910	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1911	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1912	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1913	C₆H₁₀	2-Hexyne	¹A^'	C₁
1914	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1915	C₆H₁₀	cyclohexene	¹A	C₂
1916	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1917	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1918	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1919	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1920	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1921	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1922	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1923	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1924	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1925	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1926	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1927	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1928	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1929	C₆H₁₂	Cyclohexane	¹A	twist boat
1930	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1931	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1932	C₆H₁₂	hex-1-ene	¹A^'	C_s
1933	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1934	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1935	C₆H₁₄	Hexane	¹A_g	C_2h
1936	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1937	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1938	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1939	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1940	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1941	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1942	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1943	CH₃N₅	5-Aminotetrazole	¹A	C₁
1944	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1945	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1946	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1947	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1948	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1949	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1950	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1951	C₅H₅N	Pyridine	¹A₁	C_2v
1952	B₃N₃H₆	borazine	¹A₁^'	D_3h
1953	C₆H₆	Fulvene	¹A₁	C_2v
1954	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1955	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1956	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1957	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1958	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1959	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1960	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1961	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1962	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1963	C₅H₉N	Pentanenitrile	¹A^'	C_s
1964	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1965	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1966	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1967	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1968	C₅H₁₁N	Piperidine	¹A^'	NH axial
1969	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1970	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1971	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1972	C₂O₄^--	oxalate anion	¹A_g	D_2h
1973	C₂O₄^--	oxalate anion	¹A₁	D_2d
1974	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1975	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1976	C₃H₂O₃	vinylene carbonate
1977	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1978	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1979	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1980	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1981	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1982	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1983	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1984	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1985	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1986	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1987	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1988	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1989	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1990	C₄H₅NS	4-Methylthiazole	¹A	C₁
1991	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1992	C₅H₆O	2H-Pyran
1993	C₅H₆O	2-methylfuran	¹A^'	C_s
1994	C₅H₆O	3-Methylfuran	¹A^'	C_s
1995	C₅H₆O	Pentadienal
1996	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1997	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1998	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1999	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
2000	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
2001	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
2002	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
2003	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
2004	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
2005	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
2006	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
2007	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
2008	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
2009	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
2010	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
2011	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
2012	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
2013	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
2014	C₄H₇NO	Methacrylamide	¹A	C₁
2015	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
2016	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
2017	C₃H₇ONO	Propyl nitrite	¹A	C₁
2018	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
2019	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
2020	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
2021	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2022	NH₂COOC₂H₅	Urethane	¹A	C₁
2023	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2024	C₅H₈O	Cyclopentanone	¹A	C₂
2025	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2026	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2027	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2028	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2029	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2030	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2031	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2032	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2033	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2034	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2035	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2036	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2037	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2038	C₄H₉NO	Butanamide	¹A	C₁
2039	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2040	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
2041	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2042	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2043	C₅H₁₀O	2-Pentanone	¹A	C₁
2044	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2045	C₅H₁₀O	Cyclopentanol	¹A	C₁
2046	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2047	C₅H₁₀O	Pentanal	¹A^'	C₁
2048	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2049	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2050	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2051	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2052	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2053	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2054	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2055	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2056	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2057	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2058	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2059	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2060	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2061	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2062	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2063	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2064	C₅H₁₂O	2-Pentanol	¹A	C₁
2065	C₅H₁₂O	3-Pentanol	¹A	C₁
2066	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2067	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2068	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2069	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2070	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2071	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2072	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2073	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2074	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2075	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2076	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2077	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2078	C₄F₂	difluorobutadiyne
2079	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2080	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2081	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
2082	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2083	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2084	C₂ClF₃	Ethene, chlorotrifluoro-
2085	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2086	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2087	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2088	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2089	C₂Br₄	tetrabromoethene
2090	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2091	SiF₅^-	silicon pentafluoride anion
2092	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2093	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2094	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2095	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2096	SF₅	Sulfur pentafluoride	²A₁	C_4v
2097	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2098	BrF₅	bromine pentafluoride	¹A₁	C_4v
2099	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2100	IF₅	pentafluoroiodine
2101	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2102	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2103	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2104	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2105	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2106	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2107	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2108	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2109	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2110	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2111	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2112	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2113	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2114	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2115	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2116	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2117	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2118	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2119	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2120	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2121	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2122	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2123	C₄H₈O₂	Butanoic acid	¹A	C₁
2124	C₆H₅CH₂	benzyl radical	²B₁	C_s
2125	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2126	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2127	C₇H₈	Norbornadiene	¹A₁	C_2v
2128	C₇H₁₂	Norbornane	¹A₁	C_2v
2129	C₇H₁₄	cycloheptane	¹A	C₂
2130	C₇H₁₆	2-methylhexane	¹A	C₁
2131	C₇H₁₆	heptane	¹A₁	C_2v
2132	CH(CN)₃	tricyanomethane
2133	HN=C=C(CN)₂	Dicyanoketenimine
2134	C₆H₅NH₂	aniline	¹A^'	C_s
2135	C₆H₁₃N	cyclohexanamine	¹A	C₁
2136	C₆H₁₅N	triethylamine	¹A	C₃
2137	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2138	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2139	C₅H₄O₂	furfural	¹A^'	OCCO cis
2140	C₅H₄O₂	furfural	¹A^'	OCCO trans
2141	C₆H₅OH	phenol	¹A^'	C_s
2142	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2143	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2144	C₅H₈O₂	Acetylacetone	¹A	C₂
2145	C₇H₁₀	Norbornene
2146	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2147	C₆H₁₂O	Oxepane
2148	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2149	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2150	F₂CCCF₂	tetrafluoroallene
2151	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2152	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2153	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2154	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2155	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2156	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2157	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2158	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2159	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2160	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2161	C₆H₅Br	bromobenzene	¹A₁	C_2v
2162	C₈H₆	Calicene	¹A₁	C_2v
2163	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2164	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2165	C₈H₆	Pentalene	¹A_g	C_2h
2166	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2167	C₈H₈	cubane	¹A_1G	O_h
2168	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2169	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2170	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2171	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2172	C₈H₁₆	cyclooctane	¹A₁	D_4d
2173	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2174	C₈H₁₈	Octane	¹A_G	C_2h
2175	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2176	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2177	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2178	S₄N₄	Tetrasulfur tetranitride
2179	S₈	Octasulfur	¹A₁	D_4d
2180	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2181	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2182	C₆H₅OCH₃	Anisole	¹A^'	C_s
2183	C₅H₉NO₂	Proline	¹A	C₁
2184	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2185	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2186	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2187	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2188	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2189	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2190	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2191	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2192	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2193	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2194	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2195	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2196	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2197	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2198	C₆H₄Cl₂	1,4-dichlorobenzene
2199	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2200	C₉H₈	Indene	¹A^'	C_s
2201	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2202	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2203	C₉H₂₀	Nonane	¹A₁	C_2v
2204	C(CN)₄	tetracyanomethane	¹A₁	T_d
2205	C₅H₄N₄	purine	¹A	C_s
2206	C₈H₇N	Indole	¹A^'	C_s
2207	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2208	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2209	C₆H₅COOH	benzoic acid	¹A^'	C_s
2210	CH₃COC₆H₅	acetophenone	¹A	C₁
2211	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2212	C₃F₆	hexafluoropropene
2213	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2214	C₈H₁₈O	1-Octanol
2215	C₁₀H₈	Azulene	¹A₁	C_2v
2216	C₁₀H₈	naphthalene	¹A_g	D_2h
2217	C₁₀H₁₀	bullvalene
2218	C₁₀H₁₆	adamantane	¹A₁	T_d
2219	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2220	C₁₀H₂₂	Decane	¹A_G	C_2h
2221	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2222	C₄F₆	perfluorobutadiene	¹A	C₂
2223	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2224	C₃F₈	perfluoropropane	¹A₁	C_2v
2225	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2226	C₁₂H₈	biphenylene	¹A_g	D_2h
2227	C₁₂H₁₀	biphenyl	¹A	D₂
2228	C₁₂H₁₀	Heptalene	¹A	C₂
2229	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2230	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2231	S₂F₁₀	disulphur decafluoride
2232	C₁₃H₁₀	Fluorene
2233	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2234	C₁₄H₁₄	Bibenzyl	¹A	C₂
2235	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2236	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2237	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2238	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2239	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2240	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	I^-	Iodine atom anion	iodine-
12	I⁺	Iodine atom cation	iodine+
13	HI⁺	Hydrogen iodide cation	hi+
14	H₂I⁺	Iodonium	h2i+
15	Fe	Iron atom	fe
16	Co	Cobalt atom	cobalt
17	Ni	Nickel atom	ni
18	TiN	Titanium mononitride	tin
19	SbN	Antimony nitride	sbn
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	IO	Iodine monoxide	io
27	FHF	Hydrogen difluoride	fhf
28	CuCN	Copper cyanide	cucn
29	HCNN	diazomethyl radical	hcnn
30	NH₂BHNH₂	diaminoborane	nh2bhnh2
31	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
32	CS₂H⁺	Carbon disulfide, protonated	cs2h+
33	HNNO	nitrosoazane	hnno
34	HNO₂⁺	nitrous acid cation	hno2+
35	CH₃CO^-	Acetyl anion	ch3co-
36	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
37	H₂OH₂CO	water formaldehyde dimer	h2oh2co
38	CH₃OHH₂O	methanol water dimer	ch3ohh2o
39	H₂OCH₃OH	water methanol dimer	h2och3oh
40	ZnCl₂	Zinc dichloride	zncl2
41	CH₂CHF⁺	fluoroethene cation	ch2chf+
42	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
43	C₂H₅I	Ethyl iodide	c2h5i
44	B(CH₃)₃	trimethylborane	bme3
45	SiH(CH₃)₃	trimethylsilane	trimsi
46	C₃H₇N	Azetidine	azet
47	Li₂O₂	dilithium dioxide	li2o2
48	CO₃	Carbon trioxide	co3
49	C₂H₂CO	cyclopropenone	c2h2co
50	HCCCHO	2-propynal	hcccho
51	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
52	H₂CS₃	thiocarbonic acid	h2cs3
53	C₃H₄O	2-Propyn-1-ol	c107197
54	C₃H₄O	Methylketene	c6004440
55	NH₂CONH₂⁺	Urea cation	urea+
56	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
57	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
58	HCOOHH₂O	Formic acid water dimer	hcoohh2o
59	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
60	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
61	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
62	Na₂F₂	Sodium Fluoride Dimer	na2f2
63	AlBr₃	Aluminum Bromide	albr3
64	ClO₃	Chlorine trioxide	clo3
65	BrO₃^-	Bromate anion	bro3-
66	AsBr₃	Arsenic tribromide	asbr3
67	CHCl₂I	dichloroiodomethane	chcl2i
68	CHI₃	Iodoform	chi3
69	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
70	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
71	CH₂CFCH₃	2-fluoropropene	2fpro
72	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
73	C₅H₇	1,3-pentadienyl radical	pdyl
74	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
75	C₂H₃N₃	1H-1,2,4-Triazole	c288880
76	C₄H₅N	2H-pyrrole	pyrrole2
77	C₄H₅N	3H-pyrrole	pyrrole3
78	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
79	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
80	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
81	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
82	C₄H₄O⁺	Furan cation	furan+
83	C₄H₈O	Furan, tetrahydro-	thf
84	C₄H₁₀O⁺	1-Butanol cation	butanol1+
85	CCl₄⁺	Carbon tetrachloride cation	ccl4+
86	CF₃I	trifluoroiodomethane	cf3i
87	CBr₃I	tribromoiododmethane	cbr3i
88	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
89	CHClCCHCl	1,3-dichloroallene	chclcchcl
90	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
91	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
92	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
93	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
94	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
95	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
96	C₄H₉F	1-fluorobutane	butaf1
97	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
98	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
99	C₆H₆⁺	Benzene cation	c6h6+
100	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
101	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
102	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
103	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
104	C₆H₁₂	3-methylenepentane	c760214
105	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
106	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
107	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
108	C₅H₅N	E-2,4-pentadienenitrile	bdcn
109	Li₂CO₃	Lithium Carbonate	li2co3
110	C₄H₄O₂	2(5H)-Furanone	furanone
111	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
112	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
113	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
114	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
115	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
116	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
117	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
118	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
119	C₂FCl₃	fluorotrichloroethene	c2fcl3
120	SbCl₅	Antimony pentachloride	sbcl5
121	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
122	C₆H₅CH₃	toluene	toluene
123	C₇H₈	cycloheptatriene	cht
124	C₇H₈	Quadricyclane	qucy
125	C₇H₁₆	3-methylhexane	hex3m
126	C₆H₇N	2-Methylpyridine	mp
127	C₆H₁₃N	2-Methylpiperidine	pip2m
128	N₂O₅	Dinitrogen pentoxide	n2o5
129	C₆H₅O	phenoxy radical	phenoxy
130	C₅H₅NO	2(1H)-Pyridinone	c72762006
131	C₅H₅NO	2(3H)-Pyridinone	c9000048
132	C₅H₅NO	2(5H)-Pyridinone	c9000037
133	C₅H₅NO	2-Pyridinol	c109104
134	C₅H₅NO	3(2H)-Pyridinone	c9000004
135	C₅H₅NO	3(4H)-Pyridinone	c9000026
136	C₅H₅NO	3(6H)-Pyridinone	c9000015
137	C₅H₅NO	3-Pyridinol	c109002
138	C₅H₅NO	4(1H)-Pryidinone	c9000060
139	C₅H₅NO	4(3H)-Pryidinone	c9000059
140	C₅H₅NO	4-Pyridinol	c626642
141	C₆H₆O	2,4-Cyclohexadienone	c24599573
142	C₆H₅SH	Benzenethiol	phsh
143	C₄H₈O₂S	Sulfolane	sulfolane
144	CH(C₂H₃)₃	trivinyl methane	tvm
145	C₆H₁₂O	hexanal	c6h12o
146	CF₃COCl	trifluoroacetyl chloride	cf3cocl
147	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
148	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
149	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
150	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
151	CH₃C₆H₄CH₃	meta-xylene	mxylene
152	CH₃C₆H₄CH₃	paraxylene	pxylene
153	C₄O₄^--	squarate dianion	c4o4--
154	C₄H₄N₂O₂	Uracil	uracil
155	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
156	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
157	IF₇	Iodine heptafluoride	if7
158	C₆H₄F₂	metadifluorobenzene	mdfb
159	C₆N₄^-	tetracyanoethylene anion	tcne-
160	Fe(CO)₅	Iron pentacarbonyl	ipc
161	Fe(C₅H₅)₂	ferrocene	fecp2
162	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
163	C₁₂H₈	Acenaphthylene	acenaph
164	C₁₄H₁₀	Phenanthrene	phenanthrene
165	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