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

List of which calculations are completed at HSEh1PBE /3-21G

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	D₂	Deuterium diatomic	¹Σ_g	D_∞h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	HD	Deuterium hydride	¹Σ_g	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He⁺	Helium atom cation	²S	K_h
12	HeH	Helium hydride	²Σ	C_∞v
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na⁺	Sodium atom cation	¹S	K_h
20	K	Potassium atom	²S	K_h
21	Cu	Copper atom	²S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	NaH⁺	sodium hydride cation	²Σ	C_∞v
28	KH	Potassium hydride	¹Σ	C_∞v
29	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
30	CuH	Copper monohydride	¹Σ	C_∞v
31	Be	Beryllium atom	¹S	K_h
32	Be⁺	Beryllium atom cation	²S	K_h
33	Mg	Magnesium atom	¹S	K_h
34	Mg⁺	Magnesium atom cation	²S	K_h
35	Ca	Calcium atom	¹S	K_h
36	Zn	Zinc atom	¹S	K_h
37	BeH	beryllium monohydride	²Σ	C_∞v
38	BeH^-	berylium monohydride anion	¹Σ	C_∞v
39	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
40	MgH	magnesium monohydride	²Σ	C_∞v
41	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
42	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
43	CaH	Calcium monohydride	²Σ	C_∞v
44	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
45	TiH	Titanium monohydride	⁴Φ	C_∞v
46	ZnH	Zinc monohydride	²Σ	C_∞v
47	ZnH⁺	Zinc, protonated
48	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
49	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
50	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
51	BeH₂⁺	Beryllium dihydride cation
52	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
53	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
54	B	Boron atom	²P	K_h
55	B	Boron atom	⁴P	K_h
56	B⁺	Boron atom cation	¹S	K_h
57	Al	Aluminum atom	²P	K_h
58	Al^-	Aluminum atom anion	³P	K_h
59	Al⁺	Aluminum atom cation	¹S	K_h
60	Sc	Scandium atom	²D	K_h
61	Sc⁺	Scandium cation	³D	K_h
62	Ga	Gallium atom	²P
63	Ga^-	Gallium atom anion	³P	O_h
64	Ga⁺	Gallium atom cation	¹S
65	BH	Boron monohydride	¹Σ	C_∞v
66	BH	Boron monohydride	³Π	C_∞v
67	BH^-	boron monohydride anion	²Π	C_∞v
68	BH^-	boron monohydride anion	⁴Σ	C_∞v
69	BH⁺	boron monohydride cation	²Σ	C_∞v
70	AlH	aluminum monohydride	¹Σ	C_∞v
71	AlH^-	aluminum monohydride anion	²Π	C_∞v
72	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
73	ScH	Scandium monohydride	¹Σ	C_∞v
74	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
75	GaH	Gallium monohydride	¹Σ	C_∞v
76	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
77	BH₂	boron dihydride	²A₁	C_2v
78	BH₂^-	boron dihydride anion	³B₁	C_2v
79	BH₂^-	boron dihydride anion	¹A₁	C_2v
80	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
81	AlH₂	aluminum dihydride	²A₁	C_2v
82	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
83	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
84	BH₃	boron trihydride	¹A₁^'	D_3h
85	BH₃⁺	boron trihydride cation	²B₂	C_2v
86	BH₃⁺	boron trihydride cation		C_2v
87	AlH₃	aluminum trihydride	¹A₁^'	D_3h
88	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
89	AlH₃^-	aluminum trihydride anion		C_3v
90	AlH₃⁺	aluminum trihydride cation	²E	D_3h
91	ScH₃	Scandium trihydride	¹A₁^'	D_3h
92	ScH₃	Scandium trihydride	¹A₁	C_3v
93	GaH₃	Gallium trihydride	¹A₁^'	D_3h
94	BH₄	borohydride	²B₂	C_2v
95	BH₄^-	borohydride anion	¹A₁	T_d
96	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
97	C	Carbon atom	³P₀	K_h
98	C	Carbon atom	³P₁	K_h
99	C^-	Carbon atom anion	²D	K_h
100	C⁺	Carbon atom cation	²P	K_h
101	Si	Silicon atom	³P	K_h
102	Si	Silicon atom	¹S	K_h
103	Si^-	Silicon atom anion	⁴S	K_h
104	Si⁺	Silicon atom cation	²P	K_h
105	Ti	Titanium atom	³F	K_h
106	Ge	Germanium atom	³P	K_h
107	Ge^-	Germanium anion	⁴S	K_h
108	Ge⁺	Germanium cation	²P	K_h
109	Sn	Tin atom
110	Sn⁺	Tin cation
111	CH	Methylidyne	²Π_1/2	C_∞v
112	CH^-	methylidyne anion	³Σ	C_∞v
113	SiH	Silylidyne	²Π	C_∞v
114	SiH^-	silicon monohydride anion	³Σ	C_∞v
115	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
116	GeH	germylidene	²Π	C_∞v
117	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
118	CH₂	Methylene	³B₁	C_2v
119	CH₂	Methylene	³Σ_G	D_∞h
120	CH₂	Methylene	¹A₁	C_2v
121	CH₂^-	methylene anion	²B₁	C_2v
122	CH₂⁺	methylene cation	²A₁	C_2v
123	CH₂⁺	methylene cation	²Π	D_∞h
124	SiH₂	silicon dihydride	¹A₁	C_2v
125	SiH₂	silicon dihydride	³B₁	C_2v
126	SiH₂^-	silicon dihydride anion	²B₁	C_2v
127	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
128	GeH₂	germylene	¹A₁	C_2v
129	GeH₂^-	germylene anion	²B₁	C_2v
130	CH₃	Methyl radical	²A₁	D_3h
131	CH₃^-	methyl anion	¹A₁	C_3v
132	CH₃⁺	methyl cation	¹A₁^'	D_3h
133	SiH₃	Silyl radical	²A₁	C_3v
134	SiH₃^-	Silyl anion	¹A₁	C_3v
135	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
136	GeH₃	Germyl radical	²A₁	C_3v
137	GeH₃⁺	germyl cation	¹A₁^'	D_3h
138	CD₄	methane-d4	¹A₁	T_d
139	CH₂D₂	methane-d2	¹A₁	C_2v
140	CH₃D	methane-d	¹A₁	C_3v
141	CH₄	Methane	¹A₁	T_d
142	CH₄^-	Methane anion	²A₁	T_d
143	CH₄^-	Methane anion	²A₁	C_3v
144	CH₄⁺	Methane cation	²B₁	C_2v
145	CHD₃	methane-d3	¹A₁	C_3v
146	SiH₂D₂	silane-d2
147	SiH₄	Silane	¹A₁	T_d
148	SiH₄⁺	Silane cation	²B₁	C_2v
149	GeH₄	Germane	¹A₁	T_d
150	SnH₄	Stannane
151	SiH₅⁺	Silane, protonated
152	N	Nitrogen atom	⁴S	K_h
153	N	Nitrogen atom	²D	K_h
154	N⁺	Nitrogen atom cation	³P	K_h
155	P	Phosphorus atom	⁴S	K_h
156	V	Vanadium atom	⁴F	K_h
157	V⁺	Vanadium atom cation	⁵D	K_h
158	As	Arsenic atomic	⁴S	K_h
159	As^-	Arsenic anion	³P	K_h
160	As⁺	Arsenic cation	³P	K_h
161	Sb	Antimony atom
162	NH	Imidogen	³Σ^-	C_∞v
163	NH^-	Imidogen anion	²Π	C_∞v
164	NH⁺	imidogen cation	²Π	C_∞v
165	PH	phosphorus monohydride	³Σ^-	C_∞v
166	PH	phosphorus monohydride	¹Δ	C_∞v
167	PH^-	phosphorus monohydride anion	²Π	C_∞v
168	PH⁺	phosphorus monohydride cation	²Π	C_∞v
169	AsH	Arsenic monohydride	³Σ	C_∞v
170	AsH	Arsenic monohydride	¹Σ	C_∞v
171	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
172	SbH	Antimony monohydride
173	ND₂	Amidogen-d2	²B₁	C_2v
174	NH₂	Amino radical	²B₁	C_2v
175	NH₂^-	amino anion	¹A₁	C_2v
176	NH₂⁺	Amino cation	³B₁	C_2v
177	NH₂⁺	Amino cation	¹A₁	C_2v
178	PH₂	Phosphino radical	²B₁	C_2v
179	PH₂^-	Phosphino anion	¹A₁	C_2v
180	PH₂⁺	Phosphino cation	¹A₁	C_2v
181	AsH₂	Arsenic dihydride	²A₁	C_2v
182	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
183	ND₃	Ammonia-d3	¹A₁	C_3v
184	NH₃	Ammonia	¹A₁	C_3v
185	NH₃^-	Ammonia anion	²A₁	C_3v
186	NH₃⁺	ammonia cation	²A₂^"	D_3h
187	PH₃	Phosphine	¹A₁	C_3v
188	PH₃⁺	Phosphine cation	²A₁	C_3v
189	AsH₃	Arsine	¹A₁	C_3v
190	AsH₃⁺	Arsine cation	²A₁	C_3v
191	SbH₃	Stibine
192	AsH₄⁺	Arsonium
193	NH₄	Ammonium radical
194	NH₄⁺	ammonium cation	¹A₁	T_d
195	PH₄	Phosphoranyl radical
196	PH₄⁺	phosphonium cation
197	O	Oxygen atom	³S	K_h
198	O⁺	Oxygen atom cation	⁴S	K_h
199	S	Sulfur atom	³P	K_h
200	S	Sulfur atom
201	S^-	Sulfur atom anion	²P	K_h
202	S⁺	Sulfur atom cation	⁴S	K_h
203	Se	Selenium atom	³P	K_h
204	Se^-	Selenium atom anion	²P	K_h
205	Se⁺	Selenium atom cation	⁴S	K_h
206	Te	Tellurium atom
207	Te⁺	Tellurium atom cation
208	DO	Hydroxyl-d	²Π	C_∞v
209	OH	Hydroxyl radical	²Π	C_∞v
210	OH^-	hydroxide anion	¹Σ	C_∞v
211	OH⁺	hydoxyl cation	³Σ	C_∞v
212	DS	Mercapto-d	²Π	C_∞v
213	HS	Mercapto radical	²Π	C_∞v
214	HS^-	mercapto anion	¹Σ	C_∞v
215	HS⁺	sulfur monohydride cation	³Σ	C_∞v
216	CrH	Chromium hydride	⁶Σ	C_∞v
217	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
218	HSe	Selenium monohydride	²Π	C_∞v
219	HSe^-	selenium monohydride anion	¹Σ	C_∞v
220	HSe⁺	selenium monohydride cation	³Σ	C_∞v
221	TeH	Telluryl radical
222	D₂O	Deuterium oxide	¹A₁	C_2v
223	H₂O	Water	¹A₁	C_2v
224	H₂O^-	water anion	²A₁	C_2v
225	H₂O^-	water anion	²A^'	C_s
226	H₂O⁺	water cation	²B₁	C_2v
227	HDO	Water-d1	¹A₁	C_2v
228	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
229	H₂S	Hydrogen sulfide	¹A₁	C_2v
230	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
231	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
232	H₂Se	Hydrogen selenide	¹A₁	C_2v
233	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
234	H₂Te	Hydrogen Telluride
235	H₃O⁺	hydronium cation	¹A₁	C_3v
236	H₃S⁺	Sulfonium cation	¹A₁	C_3v
237	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
238	F	Fluorine atom	²P	K_h
239	F^-	Fluorine atom anion	¹S	K_h
240	F⁺	Fluorine atom cation	³S	K_h
241	F⁺	Fluorine atom cation	¹D	K_h
242	Cl	Chlorine atom	²P	K_h
243	Cl^-	Chlorine atom anion	¹S	K_h
244	Cl⁺	Chlorine atom cation	³P	K_h
245	Cl⁺	Chlorine atom cation	¹D	K_h
246	Br	Bromine atom	²P	K_h
247	Br^-	Bromine atom anion	¹S	K_h
248	Br⁺	Bromine atom cation	³P	K_h
249	I^-	Iodine atom anion	¹S	K_h
250	I⁺	Iodine atom cation	³P	K_h
251	DF	Hydrofluoric acid-d	¹Σ	C_∞v
252	HF	Hydrogen fluoride	¹Σ	C_∞v
253	HF^-	hydrogen fluoride anion	²Σ	C_∞v
254	HF⁺	hydrogen fluoride cation	²Π	C_∞v
255	DCl	Hydrochloric acid-d	¹Σ	C_∞v
256	HCl	Hydrogen chloride	¹Σ	C_∞v
257	HCl^-	hydrogen chloride anion	²Σ	C_∞v
258	HCl⁺	hydrogen chloride cation	²Π	C_∞v
259	HBr	hydrogen bromide	¹Σ	C_∞v
260	HBr^-	hydrogen bromide anion	²Σ	C_∞v
261	HBr⁺	hydrogen bromide cation	²Π	C_∞v
262	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
263	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
264	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
265	Ne	Neon atom	¹S	K_h
266	Ne	Neon atom
267	Ne⁺	Neon atom cation	²P	K_h
268	Ar	Argon atom	¹S	K_h
269	Fe	Iron atom	⁵D	K_h
270	Kr	Krypton atom	¹S	K_h
271	Kr⁺	Krypton cation	²P	K_h
272	Xe	Xenon atom	¹S	K_h
273	HeLi⁺	Helium Lithium cation
274	NeH	neon hydrogen	²Σ	C_∞v
275	ArH⁺	Argon hydride cation	¹Σ	C_∞v
276	KrH⁺	Protonated Krypton	¹Σ	C_∞v
277	XeH⁺	Xenon, protonated	¹Σ	C_∞v
278	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
279	Li₂	Lithium diatomic	¹Σ_g	D_∞v
280	Li₂	Lithium diatomic	³Σ_u	D_∞v
281	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
282	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
283	NaLi	lithium sodium	¹Σ	C_∞v
284	NaLi^-	lithium sodium anion	²Σ	C_∞v
285	NaLi⁺	lithium sodium cation	²Σ	C_∞v
286	LiK	Lithium Potassium	¹Σ	C_∞v
287	Na₂	Sodium diatomic	¹Σ_g	D_∞h
288	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
289	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
290	NaK	Sodium Potassium	¹Σ	C_∞v
291	NaK⁺	Sodium Potassium diatomic cation		1
292	K₂	Potassium diatomic	¹Σ_g	D_∞h
293	Cu₂	Copper diatomic	¹Σ_g	D_∞h
294	LiBe	Lithium Beryllium	²Σ	C_∞v
295	LiMg	Lithium magnesium	²Σ	C_∞v
296	NaBe	Sodium Beryllium	²Σ	C_∞v
297	NaMg	Sodium Magnesium	²Σ	C_∞v
298	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
299	Be₂	Beryllium diatomic	³Π_g	D_∞h
300	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
301	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
302	BeMg	Beryllium Magnesium	¹Σ	C_∞v
303	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
304	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
305	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
306	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
307	LiB	Lithium boride	³Π	C_∞v
308	LiAl	Lithium Aluminum
309	NaAl	Sodium aluminum	¹Σ	C_∞v
310	BeB	Beryllium monoboride	²Π	C_∞v
311	B₂	Boron diatomic	³Σ_g	D_∞h
312	B₂	Boron diatomic	¹Σ_g	D_∞h
313	B₂	Boron diatomic	⁵Σ_u	D_∞h
314	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
315	B₂⁺	Boron diatomic cation	²Π	D_∞h
316	BAl	Boron Aluminum	³Σ	C_∞v
317	Al₂	Aluminum diatomic	³Σ_g	D_∞h
318	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
319	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
320	BGa	Boron Gallium	³Σ	C_∞v
321	AlGa	Aluminum Gallium	³Σ	C_∞v
322	AlGa	Aluminum Gallium	¹Σ	C_∞v
323	Ga₂	Gallium diatomic	³P_iu
324	HBBH	Diborane(2)	³Σ_G	D_∞h
325	LiBH₄	Lithium borohydride	¹A₁	C_3v
326	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
327	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
328	B₂H₆	Diborane	¹A_g	D_2h
329	B₂H₆⁺	Diborane cation
330	Al₂H₆	dialane	¹A_G	D_2h
331	Ga₂H₆	digallane	¹A_G	D_2h
332	LiC	Lithium Carbide	⁴Σ	C_∞v
333	BeC	Beryllium Carbide	³Σ^-	C_∞v
334	BeC	Beryllium Carbide
335	CaC	Calcium monocarbide
336	BC	boron monocarbide	⁴Σ^-	C_∞v
337	BC^-	boron monocarbide anion	³Π_u	C_∞v
338	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
339	BC⁺	boron monocarbide cation	³Σ	C_∞v
340	BC⁺	boron monocarbide cation	¹Σ	C_∞v
341	AlC	Aluminum carbide	⁴Σ	C_∞v
342	BSi	Boron silicide	⁴Σ	C_∞v
343	BSi	Boron silicide	²Σ	C_∞v
344	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
345	C₂	Carbon diatomic	³Σ_g^-
346	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
347	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
348	SiC	silicon monocarbide	³Σ	C_∞v
349	SiC	silicon monocarbide	¹Σ	C_∞v
350	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
351	SiC⁺	silicon monocarbide cation	²Π	C_∞v
352	Si₂	Silicon diatomic	³Σ_g	D_∞h
353	Si₂	Silicon diatomic	¹Σ_g	D_∞h
354	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
355	Si₂⁺	silcon diatomic cation	²Π	D_∞h
356	GeC	Germanium monocarbide	¹Σ	C_∞v
357	GeC	Germanium monocarbide
358	SiGe	Silicon Germanium
359	Ge₂	Germanium diatomic	³Σ_g	D_∞h
360	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
361	C₂H	Ethynyl radical	²Σ	C_∞v
362	C₂H^-	Ethynyl anion	¹Σ	C_∞v
363	C₂H⁺	Ethynyl cation	³Π	C_∞v
364	ZnCH₂	Zinc methylene	³B₁	C_2v
365	ZnCH₂	Zinc methylene	¹A₁	C_2v
366	ZnCH₂	Zinc methylene	¹A^'	C_s
367	C₂H₂	Acetylene	¹Σ_g	D_∞h
368	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
369	C₂H₂⁺	acetylene cation
370	CCH₂	vinylidene	³B₂	C_2v
371	H₂CC^-	vinylidene anion
372	HCCH^-	acetylene anion
373	HCCH^-	acetylene anion
374	Si₂H₂	disilyne
375	Si₂H₂	disilyne
376	Si₂H₂	disilyne
377	Si₂H₂	disilyne
378	CH₃Li	methyl lithium	¹A₁	C_3v
379	ZnCH₃	Zinc monomethyl	²A₁	C_3v
380	CH₂BH	methyleneborane	¹A₁	C_2v
381	C₂H₃	vinyl	²A^'	C_s
382	C₂H₃^-	vinyl anion	¹A^'	C_s
383	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
384	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
385	C₂H₄	Ethylene	¹A_g	D_2h
386	C₂H₄^-	Ethylene anion	²B_2g	D_2h
387	C₂H₄^-	Ethylene anion	²A_g	C_2h
388	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
389	C₂H₄⁺	Ethylene cation	²B₃	D₂
390	CH₃CH	methylmethylene	³A^"	C_s
391	CH₂SiH₂	silaethylene	¹A₁	C_2v
392	Si₂H₄	Disilene
393	Si₂H₄	Disilene
394	Si₂H₄	Disilene
395	CH₃BH₂	methylborane	¹A^'	C_s
396	C₂H₅	Ethyl radical	²A^'	C_s
397	C₂H₅^-	Ethyl anion	¹A^'	C_s
398	C₂H₆	Ethane	¹A_1g	D_3d
399	C₂H₆	Ethane	¹A₁^'	D_3h
400	C₂H₆⁺	ethane cation	²B_g	C_2h
401	C₂H₆⁺	ethane cation	²A_g	C_i
402	CH₃SiH₃	methyl silane	¹A₁	C₃
403	Si₂H₆	disilane	¹E_u	D_3d
404	GeH₃CH₃	methyl germane	¹A₁	C_3v
405	C₂H₇⁺	Ethane, protonated	¹A	C₂
406	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
407	LiN	Lithium Nitride	³Σ	C_∞v
408	LiP	Lithium monophosphide
409	LiP	Lithium monophosphide
410	BeN	Beryllium mononitride	⁴Σ	C_∞v
411	BeN	Beryllium mononitride	²Π	C_∞v
412	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
413	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
414	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
415	MgN	Magnesium Nitride
416	MgN	Magnesium Nitride
417	BN^-	boron nitride anion	²Σ	C_∞v
418	AlN^-	aluminum mononitride anion	²Σ	C_∞v
419	AlN⁺	aluminum mononitride cation	²Π	C_∞v
420	BP	Boron monophosphide	³Π	C_∞v
421	BP	Boron monophosphide	¹Σ	C_∞v
422	AlP	Aluminum monophosphide	³Σ	C_∞v
423	AlP	Aluminum monophosphide	³Π	C_∞v
424	AlP	Aluminum monophosphide	¹Σ	C_∞v
425	GaN	Gallium mononitride	³Π	C_∞v
426	GaN	Gallium mononitride	¹Σ	C_∞v
427	GaP	Gallium monophosphide	³Σ	C_∞v
428	GaP	Gallium monophosphide	¹Σ	C_∞v
429	GaAs	Gallium arsenide	³Π
430	GaAs	Gallium arsenide	¹Σ
431	BN	boron nitride	³Π	C_∞v
432	BN	boron nitride	¹Σ	C_∞v
433	BN⁺	boron nitride cation	²Π	C_∞v
434	AlN	Aluminum nitride	³Π_i	C_∞v
435	CN	Cyano radical	²Σ	C_∞v
436	CN^-	cyanide anion	¹Σ	C_∞v
437	CN⁺	Cyano cation	¹Σ	C_∞v
438	CP	Carbon monophosphide	²Σ	C_∞v
439	CP^-	carbon monophosphide anion	¹Σ	C_∞v
440	CP⁺	carbon monophosphide cation	³Σ	C_∞v
441	SiN	Silicon nitride	²Σ	C_∞v
442	SiN^-	silicon mononitride anion	¹Σ	C_∞v
443	SiN⁺	silicon mononitride cation	³Π	C_∞v
444	SiP	Silicon monophosphide	²Π	C_∞v
445	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
446	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
447	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
448	TiN	Titanium mononitride	²Σ	C_∞v
449	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
450	N₂	Nitrogen diatomic
451	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
452	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
453	PN	Phosphorus mononitride	¹Σ	C_∞v
454	PN^-	phosphorus nitride anion	²Π	C_∞v
455	PN⁺	phosphorus nitride cation	²Π	C_∞v
456	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
457	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
458	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
459	AsN	Arsenic mononitride	¹Σ	C_∞v
460	AsP	Arsenic monophosphide	¹Σ	C_∞v
461	HNB	hydrogen nitrogen boron	²Σ	C_∞v
462	HNC	hydrogen isocyanide	¹Σ	C_∞v
463	HCN	Hydrogen cyanide	¹Σ	C_∞v
464	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
465	HNC⁺	hydrogen isocyanide cation
466	HCP	Phosphaethyne	¹Σ	C_∞v
467	HCP⁺	Phosphaethyne cation
468	NNH	Dinitrogen monohydride	²A^'	C_s
469	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
470	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
471	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
472	LiNH₂	lithium amide
473	HBNH	Boranimine	¹Σ	C_∞v
474	CNH₂	Aminomethylidyne radical	²B₂	C_2v
475	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
476	HCNH	methyleneazane	²A^'	CS cis
477	HCNH	methyleneazane	²A^'	CS trans
478	H₂NN	Isodiazene
479	N₂H₂	(E)-diazene	¹A_g	C_2h
480	N₂H₂	(Z)-Diazene	¹A₁	C_2v
481	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
482	CH₂NH	Methanimine	¹A^'	C_s
483	CH₂NH⁺	Methanimine cation
484	CHNH₂	aminomethylene
485	CHNH₂⁺	Aminocarbene cation
486	CH₂PH	Phosphaethene	¹A^'	C_s
487	BH₂NH₂	Boranamine
488	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
489	N₂H₄	Hydrazine	¹A	C₂
490	N₂H₄⁺	hydrazine cation	²A_G	C_2h
491	P₂H₄	Diphosphine	¹A	C₂
492	CH₃NH₂	methyl amine	¹A^'	C_s
493	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
494	CH₃PH₂	Methyl phosphine	¹A^'	C_s
495	SiH₃NH₂	Silane, amino
496	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
497	BH₃PH₃	borane phosphine
498	BH₃NH₃	borane ammonia	¹A₁	C_3v
499	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
500	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
501	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
502	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
503	N₂H₇⁺	ammonia ammonium dimer
504	LiO	lithium oxide	²Σ	C_∞v
505	LiO^-	lithium oxide anion	¹Σ	C_∞v
506	LiO⁺	lithium oxide cation	³Σ	C_∞v
507	LiO⁺	lithium oxide cation	¹Σ	C_∞v
508	LiS	Lithium monosulfide	²Π	C_∞v
509	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
510	NaO	sodium monoxide	²Σ	C_∞v
511	NaO^-	sodium oxide anion	¹Σ	C_∞v
512	NaO⁺	sodium oxide cation	³Σ	C_∞v
513	KO	Potassium monoxide	²Σ	C_∞v
514	KO⁺	Potassium monoxide cation	³Σ	C_∞v
515	NaS	Sodium sulfide	²Π	C_∞v
516	CuO	Copper Monoxide	²Π	C_∞v
517	LiSe	Lithium monoselenide
518	BeO	beryllium oxide	¹Σ	C_∞v
519	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
520	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
521	BeS	beryllium sulfide	¹Σ	C_∞v
522	MgO	magnesium oxide	¹Σ⁺	C_∞v
523	MgO^-	magnesium oxide anion	²Σ	C_∞v
524	MgO⁺	magnesium oxide cation	²Π	C_∞v
525	CaO	Calcium monoxide	¹Σ	C_∞v
526	MgS	magnesium sulfide	¹Σ	C_∞v
527	MgS^-	magnesium sulfide anion	²Σ	C_∞v
528	MgS⁺	magnesium sulfide cation	²Π	C_∞v
529	CaS	Calcium sulfide	¹Σ	C_∞v
530	ZnO	zinc monoxide	¹Σ	C_∞v
531	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
532	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
533	BO	boron monoxide	²Σ	C_∞v
534	BO^-	boron monoxide anion	¹Σ	C_∞v
535	AlO	Aluminum monoxide	²Σ	C_∞v
536	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
537	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
538	BS	boron sulfide	²Σ	C_∞v
539	BS^-	boron monosulfide anion	¹Σ	C_∞v
540	BS⁺	boron monosulfide cation	¹Σ	C_∞v
541	AlS	Aluminum sulfide	²Σ	C_∞v
542	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
543	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
544	ScO	Scandium monoxide	²Σ	C_∞v
545	GaO	Gallium monoxide	²Σ	C_∞v
546	GaS	Gallium monosulfide
547	BO⁺	boron monoxide cation	¹Σ	C_∞v
548	CO	Carbon monoxide	¹Σ	C_∞v
549	CO	Carbon monoxide	³Π	C_∞v
550	CO^-	carbon monoxide anion	²Π	C_∞v
551	CO⁺	carbon monoxide cation	²Σ	C_∞v
552	CS	carbon monosulfide	¹Σ	C_∞v
553	CS^-	carbon monosulfide anion	²Π	C_∞v
554	CS⁺	carbon monosulfide cation	²Σ	C_∞v
555	SiO	Silicon monoxide	¹Σ	C_∞v
556	SiO^-	silicon monoxide anion	²Π	C_∞v
557	SiO⁺	silicon monoxide cation	²Σ	C_∞v
558	SiS	silicon monosulfide	¹Σ	C_∞v
559	SiS^-	silicon monosulfide anion	²Π	C_∞v
560	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
561	TiO	Titanium monoxide	³Δ	C_∞v
562	CSe	Carbon monoselenide	¹Σ	C_∞v
563	CSe^-	Carbon monoselenide anion	²Π	C_∞v
564	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
565	GeO	Germanium monoxide	¹Σ	C_∞v
566	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
567	GeS	Germanium monosulfide	¹Σ	C_∞v
568	SiSe	Silicon Monoselenide
569	SiSe⁺	Silicon Monoselenide cation
570	GeSe	Germanium monoselenide
571	NO	Nitric oxide	²Π	C_∞v
572	NO^-	nitric oxide anion	³Σ	C_∞v
573	NO^-	nitric oxide anion	¹Δ	C_∞v
574	NO⁺	nitric oxide cation	¹Σ	C_∞v
575	NS	Mononitrogen monosulfide	²Π	C_∞v
576	NS^-	nitrogen sulfide anion	³Σ	C_∞v
577	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
578	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
579	PO	Phosphorus monoxide	²Π	C_∞v
580	PO^-	phosphorus monoxide anion	³Σ	C_∞v
581	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
582	PS	phosphorus sulfide	²Σ	C_∞v
583	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
584	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
585	VO	Vanadium monoxide	⁴Σ^-
586	NSe	Nitrogen monoselenide	²Π	C_∞v
587	AsS	Arsenic monosulfide	²Π	C_∞v
588	PSe	Phosphorus monoselenide	²Π	C_∞v
589	AsSe	Arsenic monoselenide	²Π	C_∞v
590	O₂	Oxygen diatomic	³Σ_g	D_∞h
591	O₂	Oxygen diatomic	¹Δ_g	D_∞h
592	O₂^-	oxygen diatomic anion	²Π	D_∞h
593	O₂^--	dioxygen dianion
594	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
595	SO	Sulfur monoxide	³Σ	C_∞v
596	SO	Sulfur monoxide	¹Σ	C_∞v
597	SO^-	sulfur monoxide anion	²Π	C_∞v
598	SO⁺	sulfur monoxide cation	²Π	C_∞v
599	S₂	Sulfur diatomic	³Σ_g	D_∞h
600	S₂^-	sulfur diatomic anion	²Π	D_∞h
601	S₂⁺	sulfur diatomic cation	²Π	D_∞h
602	SeO	Selenium monoxide	³Σ	C_∞v
603	SeO^-	selenium monoxide anion	²Π	C_∞v
604	SeO⁺	selenium monoxide cation	²Π	C_∞v
605	SeS	Selenium monosulfide	³Σ	C_∞v
606	SeS^-	selenium monosulfide anion	²Π	C_∞v
607	SeS⁺	selenium monosulfide cation	²Π	C_∞v
608	TeO	Tellurium monoxide
609	Se₂	Selenium diatomic	³Σ_g	D_∞h
610	Se₂^-	selenium diatomic anion	²Π	D_∞h
611	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
612	Te₂	Tellurium diatomic
613	LiOH	lithium hydroxide	¹Σ	C_∞v
614	NaOH	sodium hydroxide	¹Σ	C_∞v
615	KOH	Potassium hydroxide	¹Σ	C_∞v
616	BeOH	beryllium monohydroxide	²A^'	C_s
617	BeOH	beryllium monohydroxide	²Σ	C_∞v
618	MgOH	magnesium hydroxide	²A^'	C_s
619	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
620	HBO	Boron hydride oxide	¹Σ	C_∞v
621	HBS	hydrogen boron sulfide	¹Σ	C_∞v
622	COH	Hydroxymethylidyne
623	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
624	HCO	Formyl radical	²A^'	C_s
625	HCO^-	formyl anion	¹A^'	C_s
626	HCO⁺	Formyl cation	¹Σ	C_∞v
627	HCS	Thioformyl radical	²A^'	C_s
628	HNO	Nitrosyl hydride	¹A^'	C_s
629	HNO^-	Nitrosyl hydride anion	²A^"	C_s
630	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
631	NOH	Hydroxyimidogen	³A^"	C_s
632	NOH⁺	O-protonated nitric oxide	²A^'	C_s
633	HNS^-	Sulfur imide anion	²A	C_s
634	HO₂	Hydroperoxy radical	²A^"	C_s
635	HO₂^-	Hydroperoxy anion	¹A^'	C_s
636	HO₂⁺	Hydroperoxy cation	³A^"	C_s
637	HSO⁺	Sulfur Monoxide, S-protonated
638	SOH	Sulfur Hydroxide
639	SOH⁺	Sulfur Monoxide, protonated
640	HS₂	Thiosulfeno radical	²A^"	C_s
641	H₂CO	Formaldehyde	¹A₁	C_2v
642	H₂CO^-	formaldehyde anion	²A^'	C_s
643	H₂CO^-	formaldehyde anion
644	H₂CO⁺	formaldehyde cation	²B₂	C_2v
645	HOCH	hydroxycarbene	¹A^'	CS trans
646	HOCH	hydroxycarbene	¹A^'	CS cis
647	H₂CS	Thioformaldehyde	¹A₁	C_2v
648	H₂CS^-	thioformaldehyde anion
649	H₂CS^-	thioformaldehyde anion
650	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
651	H₂CSe	Selenoformaldehyde
652	H₂NO	nitroxide	²B₁	C_2v
653	H₂NO	nitroxide	²A^'	C_s
654	H₂O₂	Hydrogen peroxide	¹A	C₂
655	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
656	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
657	H₂OO	water oxide
658	HOSH	hydrogen thioperoxide
659	H₂S₂	Disulfane	¹A	C₂
660	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
661	H₂Se₂	hydrogen diselenide
662	CH₂OH	Hydroxymethyl radical	²A	C₁
663	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
664	CH₃O	Methoxy radical	²A^'	C₁
665	CH₃O^-	methoxy anion	¹A₁	C_3v
666	CH₃O⁺	Methoxy cation	³A₁	C_3v
667	CH₃S	thiomethoxy	²A^'	C_3v
668	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
669	NH₂OH	hydroxylamine	¹A^'	C_s
670	NH₂OH⁺	Hydroxylamine cation
671	NH₃O	Ammonia Oxide	¹A₁	C_3v
672	H₂POH	Phosphinous acid	¹A₁^'	CS trans
673	H₂POH	Phosphinous acid	¹A₁^'	CS cis
674	H₃PO	Phosphine oxide	¹A₁	C_3v
675	NH₂SH	Thiohydroxylamine
676	NH₂SH	Thiohydroxylamine
677	NH₃S	sulfidoazane
678	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
679	CH₃OH	Methyl alcohol	¹A^'	C_s
680	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
681	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
682	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
683	CH₃OH⁺	Methyl alcohol cation	²A	C₁
684	CH₃SH	Methanethiol	¹A^'	C_s
685	CH₃SH⁺	Methanethiol cation	²A^"	C_s
686	SiH₃OH	silanol
687	CH₃SeH	Methane selenol	¹A^'	C_s
688	NH₂OH₂⁺	protonated hydroxylamine
689	NH₃OH⁺	N-protonated hydroxylamine
690	H₂OH₂O	water dimer	¹A^'	C_s
691	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
692	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
693	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
694	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
695	LiF	lithium fluoride	¹Σ	C_∞v
696	LiCl	lithium chloride	¹Σ	C_∞v
697	LiCl^-	lithium chloride anion	²Σ	C_∞v
698	LiCl⁺	lithium chloride cation	²Π	C_∞v
699	NaF	sodium fluoride	¹Σ	C_∞v
700	NaF^-	sodium fluoride anion	²Σ	C_∞v
701	NaF⁺	sodium fluoride cation	²Σ	C_∞v
702	NaCl	Sodium Chloride	¹Σ	C_∞v
703	NaCl^-	sodium chloride anion	²Σ	C_∞v
704	NaCl⁺	sodium chloride cation	²Π	C_∞v
705	CuF	Copper monofluoride	¹Σ	C_∞v
706	LiBr	Lithium Bromide	¹Σ	C_∞v
707	LiBr^-	lithium bromide anion	²Σ	C_∞v
708	LiBr⁺	lithium bromide cation	²Π	C_∞v
709	CuCl	Copper monochloride	¹Σ	C_∞v
710	NaBr	Sodium Bromide	¹Σ	C_∞v
711	NaBr^-	sodium bromide anion	²Σ	C_∞v
712	NaBr⁺	sodium bromide cation	²Π	C_∞v
713	LiI	Lithium Iodide
714	NaI	Sodium Iodide
715	LiF^-	lithium fluoride anion	²Σ	C_∞v
716	LiF⁺	lithium fluoride cation	²Π	C_∞v
717	BeF	Beryllium monofluoride	²Σ	C_∞v
718	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
719	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
720	BeCl	beryllium monochloride	²Σ	C_∞v
721	MgF	Magnesium monofluoride	²Σ	C_∞v
722	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
723	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
724	CaF	Calcium monofluoride	²Σ	C_∞v
725	MgCl	magnesium monochloride	²Σ	C_∞v
726	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
727	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
728	CaCl	calcium monochloride	²Σ	C_∞v
729	TiCl	Titanium Monochloride	⁴Σ	C_∞v
730	ZnF	Zinc monofluoride	²Σ	C_∞v
731	ZnCl	Zinc monochloride	²Σ	C_∞v
732	CaBr	Calcium monobromide
733	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
734	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
735	BF	Boron monofluoride	¹Σ	C_∞v
736	BF^-	Boron monofluoride anion	²Π	C_∞v
737	BF⁺	Boron monofluoride cation	²Σ	C_∞v
738	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
739	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
740	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
741	BCl	boron monochloride	¹Σ	C_∞v
742	BCl^-	boron monochloride anion	²Π	C_∞v
743	BCl⁺	boron monochloride cation	²Σ	C_∞v
744	AlCl	Aluminum monochloride	¹Σ	C_∞v
745	AlCl^-	aluminum monochloride anion	²Π	C_∞v
746	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
747	ScF	Scandium monofluoride	¹Σ	C_∞v
748	BBr	Boron monobromide	¹Σ	C_∞v
749	GaF	Gallium monofluoride	¹Σ	C_∞v
750	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
751	AlBr	Aluminum monobromide
752	GaCl	Gallium monochloride	¹Σ_G	C_∞v
753	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
754	AlI	Aluminum monoiodide
755	GaBr	Gallium monobromide
756	CF	Fluoromethylidyne	²Π	C_∞v
757	CF^-	carbon monofluoride anion	³Σ	C_∞v
758	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
759	CCl	carbon monochloride	²Π	C_∞v
760	CCl^-	carbon monochloride anion	³Σ	C_∞v
761	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
762	SiF	silicon monofluoride	²Π	C_∞v
763	SiF^-	silicon monofluoride anion	³Σ	C_∞v
764	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
765	SiCl	Clorosilylidyne	²Π	C_∞v
766	SiCl^-	silicon monochloride anion	³Σ	C_∞v
767	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
768	CBr	Carbon monobromide	²Π	C_∞v
769	GeF	Germanium monofluoride	²Π	C_∞v
770	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
771	GeCl	Germanium monochloride	²Π	C_∞v
772	GeCl⁺	Germanium monochloride cation
773	SiBr	Silicon monobromide	²Π	C_∞v
774	SiBr⁺	Silicon monobromide cation
775	NF	nitrogen fluoride	³Σ	C_∞v
776	NF^-	nitrogen monofluorine anion	²Π	C_∞v
777	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
778	NCl	nitrogen monochloride	³Σ	C_∞v
779	NCl^-	nitrogen monochloride anion	²Π	C_∞v
780	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
781	PF	phosphorus monofluoride	³Σ	C_∞v
782	PF^-	phosphorus monofluoride anion	²Π	C_∞v
783	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
784	PCl	phosphorus chloride	³Σ	C_∞v
785	PCl^-	phosphorus monochloride anion	²Π	C_∞v
786	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
787	AsF	Arsenic monofluoride	³Σ	C_∞v
788	AsF	Arsenic monofluoride	¹Δ	C_∞v
789	NBr	nitrogen monobromide	³Σ^-	C_∞v
790	AsCl	Arsenic monochloride	³Σ	C_∞v
791	PBr	Phosphorus monobromide
792	FO	Oxygen monofluoride	²Π	C_∞v
793	FO^-	flourine oxide anion	¹Σ	C_∞v
794	FO⁺	fluorine monoxide cation	³Σ	C_∞v
795	ClO	Monochlorine monoxide	²Π	C_∞v
796	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
797	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
798	SF	Monosulfur monofluoride	²Π	C_∞v
799	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
800	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
801	SCl	sulfur monochloride	²Π	C_∞v
802	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
803	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
804	BrO	Bromine monoxide	²Π	C_∞v
805	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
806	BrO⁺	Bromine monoxide cation
807	SeF	Selenium monofluoride	²Π	C_∞v
808	SBr	Sulfur monobromide radical
809	SBr⁺	Sulfur monobromide cation
810	SeCl	Selenium monochloride	²Π	C_∞v
811	IO	Iodine monoxide
812	SeBr	Selenium monobromide
813	BrCl	Bromine monochloride	¹Σ	C_∞v
814	F₂	Fluorine diatomic	¹Σ_g	D_∞h
815	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
816	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
817	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
818	ClF^-	clorine monofluoride anion	²Σ	C_∞v
819	ClF⁺	clorine monofluoride cation	²Π	C_∞v
820	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
821	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
822	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
823	BrF	Bromine monofluoride	¹Σ	C_∞v
824	BrF^-	bromine fluoride anion	²Σ	C_∞v
825	BrF⁺	bromine fluoride cation	²Π	C_∞v
826	BrCl^-	bromine chloride anion	²Σ	C_∞v
827	BrCl⁺	bromine chloride cation	²Π	C_∞v
828	IF	Iodine monofluoride	¹Σ	C_∞v
829	Br₂	Bromine diatomic	¹Σ_g	D_∞h
830	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
831	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
832	ICl	Iodine monochloride	¹Σ	C_∞v
833	IBr	Iodine monobromide	¹Σ	C_∞v
834	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
835	HCF	Fluoromethylene	¹A^'	C_s
836	HCF	Fluoromethylene	³A^"	C_s
837	HCCl	Chloromethylene	¹A^'	C_s
838	HCCl	Chloromethylene	³A^"	C_s
839	HSiF	fluorosilylene
840	HSiCl	Chlorosilylene
841	HSiBr	monobromosilylene
842	CHBr	bromomethylene	¹A^'	C_s
843	CHBr	bromomethylene	³A^"	C_s
844	HOF	Hypofluorous acid	¹A^'	C_s
845	DOCl	Hypochlorous acid-d	¹A^'	C_s
846	HOCl	hypochlorous acid	¹A^'	C_s
847	HOCl⁺	hypochlorous acid cation
848	HOBr	Hypobromous acid	¹A^'	C_s
849	HOBr⁺	Hypobromous acid cation	²A^"	C_s
850	HOI	Hypoiodous acid
851	F₂H⁺	Fluorine, protonated	¹A^'	C_s
852	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
853	ClFH⁺	Chlorine fluoride, F-protonated
854	FClH⁺	Chlorine fluoride, Cl-protonated
855	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
856	CH₂Br	bromomethyl radical	²A^'	C_s
857	CH₂Br	bromomethyl radical
858	CH₂F	fluoromethyl radical	²A	C_s
859	CH₂F⁺	fluoromethyl cation
860	CH₂Cl⁺	chloromethyl cation
861	CH₂Cl	chloromethyl radical	²A^'	C_s
862	CH₂Cl	chloromethyl radical	²B₁	C_2v
863	NH₂F	monofluoroamine	¹A^'	C_s
864	NH₂Cl	chloramine	¹A^'	C_s
865	CH₃F⁺	methyl fluoride cation
866	CD₃F	methylfluoride-d3	¹A₁	C_3v
867	CH₃F	Methyl fluoride	¹A₁	C_3v
868	CD₃Cl	methyl chloride d3	¹A₁	C_3v
869	CH₃Cl	Methyl chloride	¹A₁	C_3v
870	CH₃Cl⁺	Methyl chloride cation
871	SiH₃F	monofluorosilane	¹A₁	C_3v
872	SiH₃Cl	chlorosilane	¹A₁	C₁
873	CH₃Br	methyl bromide	¹A₁	C_3v
874	GeH₃F	monofluorogermane
875	GeH₃Cl	monochlorogermane
876	SiH₃Br	bromosilane	¹A₁	C_3v
877	SiH₃I	Silyl Iodide
878	NH₃Cl⁺	protonated monochloroammonia
879	CH₃ClH⁺	methyl chloride, protonated
880	NH₄Cl	Ammonium chloride
881	LiNe⁺	Lithium Neon cation
882	Ne₂	Neon diatomic	¹Σ_g	D_∞h
883	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
884	Ar₂	Argon diatomic	¹S_g	D_∞h
885	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
886	Li₃	Lithium trimer	²B₂	C_2v
887	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
888	C₃	carbon trimer	¹Σ_g	D_∞h
889	C₃	carbon trimer	¹A₁	C_2v
890	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
891	SiC₂	Silicon dicarbide
892	C₃H₃	cyclopropenyl radical	²A^'	C_s
893	C₃H₃	Propargyl radical	²B₁	C_s
894	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
895	C₃H₄	cyclopropene	¹A₁	C_2v
896	CH₂CCH₂	allene	¹A₁	D_2d
897	CH₃CCH	propyne	¹A^'	C_3v
898	C₃H₅	Allyl radical	²A₂	C_2v
899	C₃H₅	Allyl radical	²A^"	C_s
900	C₃H₅⁺	Allyl cation	¹A₁	C_2v
901	CH₃CHCH	1-propenyl radical	²A^'	C_s
902	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
903	C₃H₆	Cyclopropane	¹A₁^'	D_3h
904	CH₂CHCH₃	Propene	¹A^'	C_s
905	C₃H₇	n-Propyl radical	²A^"	C₁
906	C₃H₇⁺	cyclopropane, protonated
907	CH₃CHCH₃	Isopropyl radical	²A	C₂
908	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
909	C₃H₈	Propane	¹A₁	C_2v
910	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
911	Si₃H₈	trisilane
912	LiCN	lithium cyanide	¹Σ	C*V LiCN
913	LiCN	lithium cyanide	¹A^'	C_s
914	LiCN	lithium cyanide	¹Σ	C*V LiNC
915	NaCN	Sodium Cyanide	¹Σ	C_∞v
916	NaCN	Sodium Cyanide	¹A	C_s
917	NaCN	Sodium Cyanide	¹Σ	C_∞v
918	KCN	Potassium cyanide	¹Σ	C_∞v
919	KCN	Potassium cyanide	¹Σ	C_∞v
920	KCN	Potassium cyanide	¹A^'	C_s
921	ZnCN	Zinc monocyanide	²Σ	C_∞v
922	ZnNC	Zinc isocyanide	²Σ	C_∞v
923	AlCN	Aluminum monocyanide
924	AlNC	Aluminum isocyanide
925	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
926	CNN	Diazocarbene
927	NCN	Cyanoimidogen	³Σ_g	D_∞h
928	NCN	Cyanoimidogen	¹Σ_g	D_∞h
929	N₃	azide radical	²Π_g	D_∞h
930	N₃⁺	azide cation	³Σ_g	D_∞h
931	N₃⁺	azide cation	³Σ	C_∞v
932	HCCN	cyanomethylene	³A^"	C_s
933	HCCN	cyanomethylene	³Σ	C_∞v
934	HCCN	cyanomethylene
935	HN₃	hydrogen azide	¹A^'	C_s
936	HN₃⁺	Hydrazoic acid cation
937	HNCNH	diiminomethane	¹A	C₂
938	CH₂N₂	diazirine	¹A₁	C_2v
939	CH₂NN	diazomethane	¹A₁	C_2v
940	NH₂CN	cyanamide	¹A^'	C_s
941	NH₂CN	cyanamide	¹A₁	C_2v
942	HNNNH⁺	1,2-Triazadienium
943	NH₂NN⁺	hydrazoic acid, protonated
944	CH₃CN	Acetonitrile	¹A₁	C_3v
945	CH₃CN^-	acetonitrile anion	²E	C_3v
946	CH₃CN^-	acetonitrile anion	²A^'	C_s
947	CH₃CN⁺	Acetonitrile cation	²E	C_3v
948	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
949	CH₃NC	methyl isocyanide	¹A₁	C_3v
950	CHNCH₂	2H-Azirine
951	CHNHCH	1H-Azirine
952	H₂CCNH	Ethenimine
953	H₂CNCH	methyleneaminomethylene
954	HCCNH₂	Ethynamine
955	HCNCH₂⁺	2H-Azirine cation
956	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
957	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
958	NH₂CNH⁺	cyanamide, cn protonated
959	NH₃CN⁺	cyanamide, amine protonated
960	CH₂CHNH	vinylazine	²A^"	CS cis
961	CH₂CHNH	vinylazine	²A^"	CS trans
962	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
963	NHCHNH₂	aminomethanimine	¹A	C₁
964	C₂H₅N	Aziridine	¹A^'	C₁
965	CH₂CHNH₂	aminoethene	¹A	C₁
966	CH₃CHNH	ethanimine	¹A^'	CS NH up
967	CH₃CHNH	ethanimine	¹A^'	CS NH down
968	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
969	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
970	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
971	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
972	CH₃CH₂NH₂	Ethylamine
973	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
974	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
975	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
976	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
977	Li₂O	dilithium oxide	¹Σ_g	D_∞h
978	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
979	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
980	Li₂S	dilithium sulfide	¹A₁	C_2v
981	Na₂O	disodium monoxide	¹Σ_g	Linear
982	Na₂O	disodium monoxide	¹A₁	C_2v
983	Na₂S	Sodium sulfide
984	Na₂S	Sodium sulfide
985	LiO₂	Lithium dioxide
986	NaO₂	Sodium superoxide
987	CCO	Dicarbon monoxide	³Σ	C_∞v
988	CCO	Dicarbon monoxide	¹Π	C_∞v
989	NCO	isocyanato radical	²Π	C_∞v
990	SCN	thiocyanato radical	²Π	C_∞v
991	BO₂	Boron dioxide	²A^'	D_∞h
992	N₂O	Nitrous oxide	¹Σ	C_∞v
993	N₂O^-	Nitrous oxide anion	²A^'	C_s
994	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
995	NNS	Nitrogen sulfide	¹Σ	C_∞v
996	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
997	CO₂	Carbon dioxide	¹Σ_g	D_∞h
998	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
999	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1000	OCS	Carbonyl sulfide	¹Σ	C_∞v
1001	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1002	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1003	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1004	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1005	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1006	TiO₂	Titanium dioxide	¹A₁	C_2v
1007	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1008	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1009	OCSe	Carbonyl selenide	¹Σ	C_∞v
1010	SCSe	Carbon sulfide selenide
1011	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1012	CSe₂	Carbon diselenide	¹A₁	D_∞h
1013	SCTe	Carbon sulfide Telluride
1014	NO₂	Nitrogen dioxide	²A₁	C_2v
1015	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1016	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1017	NSO	sulfinyl amidogen
1018	PO₂	Phosphorus dioxide	²A₁	C_2v
1019	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1020	SNO	Nitrogen oxide sulfide
1021	AsO₂	Aresenic dioxide	²A₁	C_2v
1022	O₃	Ozone	¹A₁	C_s
1023	O₃^-	Ozone anion	²B₁	C_2v
1024	O₃⁺	Ozone cation	²A₁	C_2v
1025	SO₂	Sulfur dioxide	¹A₁	C_2v
1026	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1027	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1028	SSO	Disulfur monoxide	¹A^'	C_s
1029	S₃	Sulfur trimer	¹A₁	C_2v
1030	S₃	Sulfur trimer
1031	S₃^-	Sulfur trimer anion	²B₁	C_2v
1032	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1033	SeO₂	Selenium dioxide	¹A₁	C_2v
1034	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1035	TeO₂	Tellurium Dioxide
1036	HCCO	ketenyl radical	²Π	C_∞v
1037	HCCO	ketenyl radical	²A^"	C_s
1038	HCNO	fulminic acid	¹Σ	C_∞v
1039	HCNO	fulminic acid	¹A^'	C_s
1040	HNCO	Isocyanic acid	¹A^'	C_s
1041	HOCN	cyanic acid	¹A^'	C_s
1042	HNCS	Isothiocyanic acid
1043	HNCS	Isothiocyanic acid
1044	HSCN	thiocyanic acid	¹A^'	C_s
1045	HCO₂^-	formate anion	¹A₁	C_2v
1046	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1047	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1048	HCOO	formate neutral radical	²A^'	C_s
1049	HOCO	Hydrocarboxyl radical	¹A^'	cis
1050	HOCO	Hydrocarboxyl radical	¹A^'	trans
1051	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1052	HNO₂	Nitrous acid	¹A^'	C_s
1053	HNO₂⁺	nitrous acid cation	²A^'	C_s
1054	O₃H⁺	protonated ozone	¹A^'	C_s
1055	O₃H⁺	protonated ozone
1056	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1057	C₂H₂O	Oxirene	¹A₁	C_2v
1058	CH₂CO	Ketene	¹A₁	C_2v
1059	CH₂CO⁺	Ketene cation	²B₁	C_2v
1060	HCCOH	ethynol	¹A^'	C_s
1061	CH₂CS	Thioketene
1062	Be(OH)₂	Beryllium hydroxide
1063	Be(OH)₂	Beryllium hydroxide
1064	Be(OH)₂	Beryllium hydroxide
1065	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1066	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1067	NH₂NO	Nitrosamide	¹A	C₁
1068	CH₂O₂	Dioxirane	¹A₁	C_2v
1069	H₂COO	Dioxymethyl radical	²A^'	C_s
1070	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1071	HCOOH	Formic acid	¹A^'	C_s
1072	HCOOH	Formic acid
1073	H₂O₃	Hydrogen trioxide	¹A	C₂
1074	HSSSH	trisulfane	¹A	C₂
1075	HSSSH	trisulfane	¹A^'	C_s
1076	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1077	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1078	BH₃CO	Borane carbonyl	¹A₁	C_3v
1079	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1080	CH₂COH⁺	ketene, protonated
1081	CH₃CO	Acetyl radical	²A^'	C_s
1082	CH₃CO^-	Acetyl anion	¹A^'	C_s
1083	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1084	CH₂NOH	formaldoxime	¹A^'	C_s
1085	CH₃NO	nitrosomethane	¹A^'	C_s
1086	CHONH₂	formamide	¹A^'	Planar
1087	CHONH₂	formamide	¹A	Non-Planar
1088	CNOH₃	1,2-oxaziridine	¹A	C₁
1089	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1090	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1091	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1092	CHSNH₂	thioformamide
1093	NHCHSH	Methanimidothioic acid
1094	CH₃OO	methylperoxy radical	²A^"	C_s
1095	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1096	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1097	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1098	C₂H₄O⁺	ethylene oxide cation
1099	CH₂CHOH	ethenol	¹A^'	C_s
1100	CH₃CHO	Acetaldehyde	¹A^'	C_s
1101	CH₃CHO⁺	acetaldehyde cation
1102	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1103	C₂H₄S	Thiirane	¹A₁	C_2v
1104	CH₂CHSH	Ethenethiol
1105	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1106	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1107	NH₂CHOH⁺	Formamide, O-protonated
1108	CH₂(OH)₂	methanediol	¹A	C₂
1109	CH₃OOH	Methyl peroxide	¹A	C₁
1110	CH₃SSH	Hydrogen methyl disulfide
1111	HSCH₂SH	Methanedithiol
1112	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1113	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1114	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1115	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1116	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1117	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1118	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1119	CH₃OCH₂	methoxymethyl radical	²A	C₁
1120	NH₂CH₂OH	aminomethanol
1121	CH₃CH₂OH	Ethanol	¹A^'	C_s
1122	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1123	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1124	CH₃CH₂SH	ethanethiol	¹A	C₁
1125	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1126	CH₃SCH₃⁺	dimethyl sulfide cation
1127	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1128	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1129	H₂OCH₃OH	water methanol dimer	¹A	C₁
1130	CuF₂	Copper difluoride	²Π_g	D_∞h
1131	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1132	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1133	FCN	Cyanogen fluoride	¹Σ	C_∞v
1134	ClCN	chlorocyanogen	¹Σ	C_∞v
1135	BrCN	Cyanogen bromide	¹Σ	C_∞v
1136	ICN	Cyanogen iodide	¹Σ	C_∞v
1137	FBO	Boron monofluoride monoxide
1138	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1139	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1140	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1141	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1142	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1143	BeBr₂	Beryllium bromide
1144	CaBr₂	Calcium dibromide
1145	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1146	FCO	Carbonyl fluoride	²A^'	C_s
1147	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1148	ClCO	carbonyl monochloride	²A^'	C_s
1149	BF₂	Boron difluoride radical	²A₁	C_2v
1150	FNO	Nitrosyl fluoride	¹A^'	C_s
1151	ClNO	Nitrosyl chloride	¹A^'	C_s
1152	FNS	Thionitrosyl fluoride	¹A^'	C_s
1153	FSN	Thiazyl fluoride	¹A^'	C_s
1154	OPCl	Phosphorus oxychloride
1155	INO	Nitrosyl iodide	¹A^'	C_s
1156	CF₂	Difluoromethylene	¹A₁	D_∞h
1157	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1158	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1159	CFCl	chlorofluoromethylene	¹A^'	C_s
1160	SiF₂	Silicon difluoride	¹A₁	C_2v
1161	SiF₂	Silicon difluoride	³B₁	C_2v
1162	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1163	CCl₂	dichloromethylene	¹A₁	C_2v
1164	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1165	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1166	GeF₂	Germanium difluoride	¹A₁	C_2v
1167	GeCl₂	Germanium dichloride	¹A₁	C_2v
1168	CBr₂	dibromomethylene	¹A₁	C_2v
1169	CBr₂	dibromomethylene	³B₁	C_2v
1170	FOO	Dioxygen monofluoride radical	²A^"	C_s
1171	FOO⁺	Fluorine dioxide cation
1172	ClOO	chloroperoxy radical	²A^"	C_s
1173	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1174	OClO	Chlorine dioxide	²B₁	D_∞h
1175	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1176	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1177	ClSO	Sulfur chloride oxide	²A^"	C_s
1178	ClS₂	Sulfur chloride	²A^"	C_s
1179	BrOO	Bromine dioxide
1180	OBrO	Bromine dioxide radical	²B₁	C_2v
1181	NF₂	Difluoroamino radical	²B₁	C_2v
1182	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1183	PF₂	Phosphorus difluoride
1184	PF₂⁺	Phosphorus difluoride cation
1185	FClO	chlorosyl fluoride	¹A^'	C_s
1186	F₂O	Difluorine monoxide	¹A₁	C_2v
1187	ClOF	Chlorine hypofluorite	¹A^'	C_s
1188	SF₂	sulfur difluoride	¹A₁	C_2v
1189	SF₂^-	sulfur difluoride anion	²A^'	C_s
1190	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1191	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1192	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1193	SCl₂	Sulfur dichloride	¹A₁	C_2v
1194	SeF₂	Selenium difluoride
1195	SeCl₂	Selenium Dichloride
1196	SBr₂	Sulfur dibromide
1197	SeBr₂	Selenium dibromide
1198	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1199	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1200	Br₃^-	tribromide anion
1201	I₃^-	triiodide
1202	SFCl	Sulfur chloride fluoride
1203	HCCF	Fluoroacetylene	¹Σ	C_∞v
1204	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1205	HCCCl	Chloroacetylene	¹Σ	C_∞v
1206	HCCBr	bromoacetylene	¹Σ	C_∞v
1207	HFCO	formyl fluoride	¹A^'	C_s
1208	HFCO⁺	formyl fluoride cation	²A^'	C_s
1209	BHF₂	Difluoroborane	¹A₁	C_2v
1210	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1211	CHCl₂	dichloromethyl radical	²B₁	C_2v
1212	CHCl₂	dichloromethyl radical	²A^'	C_s
1213	CHF₂	difluoromethyl radical	²A	C_s
1214	CHF₂⁺	difluoromethyl cation
1215	CHFCl	Chlorofluoromethyl radical
1216	CHFCl⁺	Chlorofluoromethyl cation
1217	CHCl₂⁺	dichloromethyl cation
1218	CHBr₂	dibromomethyl radical
1219	NHF₂	difluoramine
1220	NHCl₂	dichloroamine
1221	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1222	CH₂FCl	fluorochloromethane	¹A^'	C_s
1223	SiH₂F₂	difluorosilane
1224	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1225	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1226	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1227	CH₂FI	fluoroiodomethane
1228	CH₂Br₂	dibromomethane	¹A₁	C_2v
1229	CH₂ClI	chloroiodomethane
1230	CH₂I₂	Diiodomethane
1231	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1232	CH₃MgBr	Methyl Magnesium Bromide
1233	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1234	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1235	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1236	C₂H₃Br	vinyl bromide	¹A^'	C_s
1237	C₂H₃I	Vinyl iodide
1238	CH₂FOH	fluoromethanol
1239	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1240	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1241	CHClCH₃	1-chloroethyl radical	²A	C₁
1242	C₂H₅F	fluoroethane	¹A^'	C_s
1243	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1244	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1245	C₂H₅I	Ethyl iodide
1246	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1247	XeF₂	Xenon difluoride
1248	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1249	C₄	Carbon tetramer	³Σ_g	D_∞h
1250	C₄	Carbon tetramer
1251	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1252	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1253	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1254	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1255	C₄H₄	cyclobutadiene	¹A_g	D_2h
1256	C₄H₄	Tetrahedrane
1257	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1258	C₄H₆	1-Methylcyclopropene	¹A	C₁
1259	C₄H₆	Cyclobutene	¹A₁	C_2v
1260	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1261	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1262	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1263	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1264	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1265	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1266	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1267	C₄H₈	methylcyclopropane	¹A^'	C_s
1268	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1269	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1270	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1271	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1272	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1273	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1274	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1275	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1276	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1277	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1278	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1279	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1280	Li₃N	trilithium nitride	¹A^'	D_3h
1281	Li₃N	trilithium nitride	¹A₁	C_3v
1282	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1283	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1284	P₄	Phosphorus tetramer	¹A₁	T_d
1285	As₄	Arsenic tetramer	¹A₁	T_d
1286	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1287	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1288	H₂CNCN	cyanamide, methylene
1289	HNCCNH	Ethenediimine
1290	C₃H₃N	acrylonitrile	¹A^'	C_s
1291	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1292	CH₃N₃	methyl azide	¹A^'	C_s
1293	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1294	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1295	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1296	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1297	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1298	CH₅N₃	Guanidine	¹A	C₁
1299	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1300	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1301	H₂NCHCHNH₂	diaminoethylene
1302	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1303	CH₆N₃⁺	guanidinium	¹A₁	D₃
1304	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1305	CH₇N₃	triaminomethane
1306	C₄H₈	cyclobutane	¹A₁	D_2d
1307	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1308	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1309	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1310	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1311	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1312	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1313	N(SiH₃)₃	trisilylamine
1314	(CH₃)₃NH⁺	protonated trimethyl amine
1315	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1316	K₂O₂	dipotassium dioxide
1317	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1318	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1319	ONNO	NO dimer	¹A_g	trans C2H
1320	ONNO	NO dimer	¹A₁	cis C2V
1321	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1322	CO₃^--	carbonate	¹A₁^'	D_3h
1323	CS₃^--	Carbonotrithioate
1324	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1325	NO₃^-	nitrate anion	¹A₁^'	D_3h
1326	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1327	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1328	SO₃^--	Sulfate dianion
1329	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1330	SeO₃	selenium trioxide	¹A₁^'	D_3h
1331	S₄	Sulfur tetramer
1332	S₄	Sulfur tetramer
1333	S₄	Sulfur tetramer
1334	TeO₃	Tellurium trioxide
1335	HCO₃^-	bicarbonate anion	¹A^'	C_s
1336	HNO₃	Nitric acid	¹A^'	C_s
1337	HSO₃	Hydroxysulfonyl radical	²A	C₁
1338	NH₂NO₂	nitramide	¹A^'	C_s
1339	C₃H₂O	Propadienal
1340	C₃H₂O	Propadienal
1341	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1342	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1343	H₂CO₃	Carbonic acid	¹A₁	C_2v
1344	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1345	H₂SO₃	Sulfurous acid	¹A^'	C_s
1346	C₂H₃NO	Nitrosoethylene
1347	CH₃NCO	methylisocyante
1348	HOCH₂CN	cyanomethanol
1349	CH₃COO^-	acetate anion	¹A^'	eclipsed
1350	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1351	CH₃ONO	Methyl nitrite	¹A^'	C₁
1352	NH₂COOH	Carbamic acid	¹A^'	C_s
1353	NH₂COOH	Carbamic acid	¹A	C₁
1354	H₃BO₃	Boric acid	¹A^'	C_3h
1355	H₃AlO₃	Aluminum hydroxide
1356	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1357	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1358	C₃H₄O	allenol	¹A^'	C_s
1359	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1360	C₃H₄O	Methylketene	¹A^'	C_s
1361	CH₂CHCHO	Acrolein	¹A^'	C_s
1362	CH₂CHCHO	Acrolein
1363	NH₂CONH₂	Urea	¹A	C₂
1364	NH₂CONH₂	Urea	¹A^'	C_s
1365	NH₂CONH₂	Urea	¹A₁	C_2v
1366	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1367	NH₂CSNH₂	Thiourea	¹A	C₂
1368	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1369	CH₃COOH	Acetic acid	¹A^'	C_s
1370	CH₃OCHO	methyl formate	¹A^'	C_s
1371	CHOCH₂OH	hydroxy acetaldehyde
1372	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1373	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1374	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1375	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1376	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1377	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1378	CH₂C(OH)NH₂	1-amino vinyl alchohol
1379	CH₃C(OH)=NH	Ethaninidic acid
1380	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1381	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1382	CH₃CONH₂	Acetamide	¹A^'	C₁
1383	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1384	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1385	CH₃CSNH₂	Ethanethioamide
1386	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1387	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1388	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1389	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1390	C₃H₅OH	Cyclopropanol	¹A	C₁
1391	C₃H₆O	2-Propen-1-ol	¹A	C₁
1392	C₃H₆O	Acetone enol	¹A^'	C_s
1393	C₃H₆O	Oxetane	¹A₁	C_2v
1394	C₃H₆O	Oxetane	¹A^'	C_s
1395	C₃H₆O	Propylene oxide	¹A	C₁
1396	CH₃CH₂CHO	Propanal	¹A^'	C_s
1397	CH₃COCH₃	Acetone	¹A₁	C_2v
1398	CH₃COCH₃	Acetone	³A^"	C_s
1399	CH₃COCH₃^-	acetone anion	²A^'	C_s
1400	C₃H₆S	Thietane	¹A^'	C_s
1401	C₃H₆S	Thiirane, methyl-	¹A	C₁
1402	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1403	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1404	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1405	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1406	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1407	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1408	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1409	C₃H₇OH	1-Propanol	¹A^'	C_s
1410	C₃H₇OH	1-Propanol
1411	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1412	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1413	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1414	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1415	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1416	Li₂F₂	Lithium fluoride dimer
1417	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1418	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1419	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1420	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1421	FNO₂	Nitryl fluoride	¹A₁	C_2v
1422	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1423	ClNO₂	Nitryl chloride	¹A₁	C_2v
1424	ClONO	chlorine nitrite	¹A^'	CS cis
1425	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1426	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1427	CF₂O	Carbonic difluoride	¹A₁	C_2v
1428	CF₂O⁺	Carbonic difluoride cation
1429	CCl₂O	Phosgene	¹A₁	C_2v
1430	Cl₂CS	Thiophosgene	¹A₁	C_2v
1431	BF₃	Borane, trifluoro-	¹A^'	D_3h
1432	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1433	BF₃⁺	boron trifluoride cation
1434	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1435	BClF₂	Chlorodifluoroborane
1436	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1437	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1438	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1439	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1440	BCl₃⁺	Boron Trichloride cation
1441	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1442	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1443	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1444	BBr₃	Boron tribromide	¹A₁^'	D_3h
1445	ClO₃^-	chlorate anion	¹A₁	C_3v
1446	CF₃	Trifluoromethyl radical	²A₁	C_3v
1447	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1448	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1449	CF₂Cl	difluorochloromethyl radical
1450	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1451	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1452	CFCl₂	dichlorofluoromethyl radical
1453	CCl₃	Trichloromethyl radical	²A₁	C₃
1454	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1455	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1456	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1457	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1458	CBr₃	tribromomethyl radical
1459	FOOF	Perfluoroperoxide	¹A	C₂
1460	ClO₂F	Chloryl fluoride	¹A^'	C_s
1461	F₂SO	Thionyl Fluoride	¹A^'	C_s
1462	ClOOCl	Dichlorine dioxide	¹A	C₂
1463	FSSF	Difluorodisulfane	¹A	C₂
1464	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1465	SOCl₂	thionyl chloride	¹A^'	C_s
1466	SSCl₂	Thiothionyl chloride
1467	SeOCl₂	selenium oxychloride	¹A^'	C_s
1468	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1469	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1470	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1471	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1472	NCl₃	nitrogen trichloride	¹A₁	C_3v
1473	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1474	SbF₃	Antimony Trifluoride
1475	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1476	SbCl₃	Antimony Trichloride
1477	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1478	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1479	NI₃	Nitrogen triiodide
1480	PI₃	Phosphorus triiodide
1481	ClSSCl	Disulfur dichloride	¹A	C₂
1482	SF₃	Sulfur trifluoride	²A^'	C_s
1483	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1484	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1485	BrF₃	Bromine trifluoride	¹A₁	C_2v
1486	IF₃	iodone trifluoride
1487	HClO₃	Chloric Acid	¹A^'	C_s
1488	HClO₃	Chloric Acid	¹A	C₁
1489	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1490	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1491	SiHF₃	trifluorosilane
1492	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1493	CDCl₃	trichloromethane-d	¹A₁	C_3v
1494	CHCl₃	Chloroform	¹A₁	C_3v
1495	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1496	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1497	CHFClBr	fluorochlorobromomethane	¹A	C₁
1498	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1499	CHF₂I	difluoroiodomethane
1500	CHBr₂F	dibromofluoromethane
1501	CHFClI	fluorochloroiodomethane
1502	CHBr₃	bromoform	¹A₁	C_3v
1503	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1504	AsF₃H⁺	Arsenic trifluoride, protonated
1505	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1506	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1507	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1508	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1509	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1510	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1511	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1512	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1513	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1514	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1515	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1516	CH₃COF	Acetyl fluoride	¹A^'	NULL
1517	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1518	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1519	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1520	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1521	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1522	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1523	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1524	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1525	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1526	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1527	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1528	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1529	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1530	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1531	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1532	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1533	CH₂CHCH₂F	Allyl Fluoride
1534	CH₂CHCH₂F	Allyl Fluoride
1535	CH₃CHCHF	trans-1-Fluoro-1-propene
1536	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1537	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1538	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1539	CH₂FCH₂OH	2-fluoroethanol
1540	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1541	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1542	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1543	CH₂FCH₂CH₃	1-Fluoropropane
1544	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1545	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1546	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1547	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1548	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1549	B₅H₉	pentaborane9
1550	C₅H₄	pentatetraene
1551	C₅H₅	cyclopentadienyl radical	²E₁^"	D_5h
1552	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1553	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1554	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1555	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1556	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1557	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1558	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1559	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1560	C₅H₆	Propellane	¹A₁	D_3h
1561	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1562	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1563	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1564	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1565	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1566	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1567	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1568	C₅H₈	1,4-Pentadiene	¹A	C₂
1569	C₅H₈	1-pentyne	¹A^'	C_s
1570	C₅H₈	2,3-Pentadiene	¹A	C₁
1571	C₅H₈	Bicyclo[1.1.1]pentane
1572	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1573	C₅H₈	Cyclopentene	¹A^'	C_s
1574	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1575	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1576	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1577	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1578	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1579	C₅H₁₀	Cyclopentane	¹A	C₁
1580	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1581	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1582	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1583	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1584	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1585	C₅H₁₂	Pentane	¹A₁	C_2v
1586	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1587	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1588	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1589	C₃H₂N₂	Malononitrile	¹A₁	C_s
1590	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1591	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1592	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1593	C₄H₄N	pyrrolide radical	²A₂	C_2v
1594	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1595	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1596	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1597	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1598	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1599	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1600	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1601	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1602	C₄H₅N	Pyrrole	¹A₁	C_2v
1603	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1604	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1605	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1606	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1607	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1608	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1609	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1610	C₅H₈	Spiropentane	¹A₁	D_2d
1611	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1612	C₄H₉N	Pyrrolidine	¹A^'	C_s
1613	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1614	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1615	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1616	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1617	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1618	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1619	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1620	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1621	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1622	B₂O₃	diboron trioxide
1623	B₂O₃	diboron trioxide
1624	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1625	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1626	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1627	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1628	PO₄^---	phosphate	¹A₁	T_d
1629	SO₄^--	sulfate	¹A₁	T_d
1630	HOONO₂	peroxy nitric acid	¹A	C₁
1631	HSO₄^-	bisulfate anion	¹A^'	C_s
1632	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1633	CHOCOOH	oxo acetic acid	¹A^'	C_s
1634	CHOOCHO	diformyl ether
1635	H₂SO₄	Sulfuric acid	¹A	C₁
1636	H₂SeO₄	Selenic acid	¹A	C₂
1637	C₃H₃NO	Isoxazole	¹A^'	C_s
1638	C₃H₃NO	Oxazole	¹A^'	C_s
1639	C₃H₃NS	Thiazole
1640	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1641	H₃PO₄	Phosphoric Acid	¹A	C₃
1642	C₄H₄O	Furan	¹A₁	C₂
1643	C₄H₄O⁺	Furan cation	¹A₁	C₂
1644	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1645	C₄H₄S	Thiophene	¹A₁	C_2v
1646	C₄H₄Se	selenophene
1647	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1648	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1649	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1650	C₃H₄O₂	propanedial	¹A	C₁
1651	C₃H₄O₂	propenalol	¹A^'	C_s
1652	HOCHCCHOH	allenediol	¹A	C₂
1653	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1654	C₂H₄O₃	trioxolane124	¹A	C₂
1655	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1656	CH₂CHCONH₂	Acrylamide	¹A	C_s
1657	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1658	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1659	H₂NCH₂COOH	Glycine	¹A^'	C_s
1660	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1661	C₄H₆O	cis-2-butenal	¹A	C_s
1662	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1663	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1664	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1665	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1666	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1667	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1668	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1669	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1670	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1671	CH₂CHSCHCH₂	Divinyl sulfide
1672	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1673	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1674	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1675	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1676	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1677	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1678	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1679	C₃H₇NO	dimethylformamide	¹A^'	C_s
1680	C₃H₇NO	Propanamide	¹A^'	C₁
1681	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1682	C₄H₈O	Cyclobutanol	¹A^'	C₁
1683	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1684	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1685	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1686	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1687	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1688	C₃H₈O₂	1,3-Propanediol	¹A	C₁
1689	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1690	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1691	C₃H₈O₂	Propylene glycol	¹A	C₁
1692	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1693	C₄H₁₀O	1-Butanol	¹A^'	C_s
1694	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1695	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1696	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1697	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1698	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1699	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1700	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1701	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1702	C₄H₉SH	1-Butanethiol
1703	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1704	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1705	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1706	FNO₃	Fluorine nitrate	¹A^'	C_s
1707	ClONO₂	Chlorine nitrate	¹A^'	C_s
1708	BrONO₂	Bromine nitrate	¹A^'	C_s
1709	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1710	ClO₄^-	perchlorate anion	¹A₁	T_d
1711	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1712	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1713	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1714	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1715	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1716	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1717	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1718	CF₄	Carbon tetrafluoride	¹A₁	T_d
1719	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1720	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1721	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1722	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1723	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1724	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1725	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1726	CCl₄	Carbon tetrachloride	¹A₁	T_d
1727	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1728	CBrCl₂F	bromodichlorofluoromethane
1729	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1730	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1731	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1732	CBr₂ClF	dibromochlorofluoromethane
1733	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1734	CCl₃I	trichloroiodomethane
1735	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1736	CFClBrI	fluorochlorobromoiodomethane
1737	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1738	CF₂I₂	difluorodiiodomethane
1739	CBr₄	Carbon tetrabromide	¹A₁	T_d
1740	CCl₂I₂	dichlorodiiodomethane
1741	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1742	GeBr₄	Germanium tetrabromide
1743	CI₄	tetraiodomethane
1744	SiI₄	silicon tetraiodide
1745	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1746	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1747	SeF₄	Selenium tetrafluoride
1748	SCl₄	Sulfur tetrachloride
1749	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1750	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1751	HClO₄	perchloric acid	¹A	C_s
1752	HSO₃F	Fluorosulfonic acid	¹A	C₁
1753	CF₃OH	trifluoromethanol	¹A^'	C_s
1754	CH₂ClCCCl	1,3-dichloropropyne
1755	CHCl₂CCH	3,3-dichloropropyne
1756	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1757	CHCl₂CHO	dichloroacetaldehyde
1758	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1759	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1760	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1761	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1762	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1763	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1764	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1765	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1766	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1767	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1768	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1769	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1770	CH₂FCH₂CH₂F	1,3-difluoropropane
1771	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1772	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1773	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1774	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1775	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1776	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1777	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1778	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1779	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1780	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1781	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1782	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1783	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1784	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1785	XeF₄	Xenon tetrafluoride
1786	C₂H₂N₂O	Furazan
1787	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1788	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1789	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1790	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1791	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1792	C₆H₄	Benzyne	¹A₁	C_2v
1793	C₆H₅	phenyl	²A₁	C_2v
1794	C₆H₅^-	phenyl anion	¹A₁	C_2v
1795	C₆H₆	Prismane
1796	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1797	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1798	C₆H₆	Benzene	¹A_1g	D_6h
1799	C₆H₆	Benzvalene	¹A₁	C_2v
1800	C₆H₆	Dewar Benzene
1801	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1802	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1803	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1804	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1805	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1806	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1807	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1808	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1809	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1810	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1811	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1812	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1813	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1814	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1815	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1816	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1817	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1818	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1819	C₆H₁₀	1-Hexyne	¹A^'	C_s
1820	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1821	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1822	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1823	C₆H₁₀	2-Hexyne	¹A^'	C₁
1824	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1825	C₆H₁₀	cyclohexene	¹A	C₂
1826	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1827	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1828	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1829	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1830	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1831	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1832	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1833	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1834	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1835	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1836	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1837	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1838	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1839	C₆H₁₂	3-methylenepentane	¹A	C₁
1840	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1841	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1842	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1843	C₆H₁₂	Cyclohexane	¹A	twist boat
1844	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1845	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1846	C₆H₁₂	hex-1-ene	¹A^'	C_s
1847	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1848	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1849	C₆H₁₄	Hexane	¹A_g	C_2h
1850	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1851	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1852	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1853	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1854	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1855	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1856	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1857	CH₃N₅	5-Aminotetrazole	¹A	C₁
1858	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1859	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1860	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1861	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1862	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1863	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1864	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1865	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1866	C₅H₅N	Pyridine	¹A₁	C_2v
1867	B₃N₃H₆	borazine	¹A₁^'	D_3h
1868	C₆H₆	Fulvene	¹A₁	C_2v
1869	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1870	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1871	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1872	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1873	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1874	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1875	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1876	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1877	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1878	C₅H₉N	Pentanenitrile	¹A^'	C_s
1879	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1880	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1881	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1882	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1883	C₅H₁₁N	Piperidine	¹A^'	NH axial
1884	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1885	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1886	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1887	C₂O₄^--	oxalate anion	¹A_g	D_2h
1888	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1889	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1890	C₃H₂O₃	vinylene carbonate
1891	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1892	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1893	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1894	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1895	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1896	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1897	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1898	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1899	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1900	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1901	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1902	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1903	C₄H₅NS	4-Methylthiazole	¹A	C₁
1904	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1905	C₅H₆O	2H-Pyran
1906	C₅H₆O	2-methylfuran	¹A^'	C_s
1907	C₅H₆O	3-Methylfuran	¹A^'	C_s
1908	C₅H₆O	Pentadienal
1909	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1910	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1911	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1912	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1913	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1914	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1915	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1916	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1917	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1918	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1919	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1920	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1921	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1922	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1923	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1924	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1925	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1926	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1927	C₄H₇NO	Methacrylamide	¹A	C₁
1928	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1929	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1930	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1931	C₃H₇ONO	Propyl nitrite	¹A	C₁
1932	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1933	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1934	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1935	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1936	NH₂COOC₂H₅	Urethane	¹A	C₁
1937	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1938	C₅H₈O	Cyclopentanone	¹A	C₂
1939	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1940	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1941	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1942	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1943	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1944	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1945	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1946	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1947	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1948	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1949	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1950	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1951	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1952	C₄H₉NO	Butanamide	¹A	C₁
1953	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1954	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1955	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1956	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1957	C₅H₁₀O	2-Pentanone	¹A^'	C_s
1958	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1959	C₅H₁₀O	Cyclopentanol	¹A	C₁
1960	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1961	C₅H₁₀O	Pentanal	¹A^'	C₁
1962	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1963	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1964	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1965	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1966	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1967	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1968	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1969	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1970	C₄H₁₀O₂	1,4-Butanediol
1971	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1972	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1973	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1974	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1975	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1976	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1977	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1978	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1979	C₅H₁₂O	2-Pentanol	¹A	C₁
1980	C₅H₁₂O	3-Pentanol	¹A	C₁
1981	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1982	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1983	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1984	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1985	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1986	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1987	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
1988	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1989	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1990	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1991	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1992	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1993	C₄F₂	difluorobutadiyne
1994	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1995	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1996	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
1997	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1998	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1999	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2000	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
2001	C₂ClF₃	Ethene, chlorotrifluoro-
2002	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2003	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2004	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2005	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2006	C₂Br₄	tetrabromoethene
2007	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2008	SiF₅^-	silicon pentafluoride anion
2009	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2010	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2011	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2012	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2013	SF₅	Sulfur pentafluoride	²A₁	C_4v
2014	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2015	BrF₅	bromine pentafluoride	¹A₁	C_4v
2016	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2017	IF₅	pentafluoroiodine
2018	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2019	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2020	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2021	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2022	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2023	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2024	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2025	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2026	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2027	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2028	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2029	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2030	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2031	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2032	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2033	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2034	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2035	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2036	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2037	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2038	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2039	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2040	C₄H₈O₂	Butanoic acid	¹A	C₁
2041	C₆H₅CH₂	benzyl radical	²B₁	C_s
2042	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2043	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2044	C₆H₅CH₃	toluene	¹A^'	C_s
2045	C₇H₈	Norbornadiene	¹A₁	C_2v
2046	C₇H₁₂	Norbornane	¹A₁	C_2v
2047	C₇H₁₄	cycloheptane	¹A	C₂
2048	C₇H₁₆	2-methylhexane	¹A	C₁
2049	C₇H₁₆	3-methylhexane	¹A	C₁
2050	C₇H₁₆	heptane	¹A₁	C_2v
2051	CH(CN)₃	tricyanomethane
2052	HN=C=C(CN)₂	Dicyanoketenimine
2053	C₆H₇N	2-Methylpyridine	¹A^'	C_s
2054	C₆H₅NH₂	aniline	¹A^'	C_s
2055	C₆H₁₅N	triethylamine	¹A	C₃
2056	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
2057	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2058	C₅H₄O₂	furfural	¹A^'	OCCO cis
2059	C₅H₄O₂	furfural	¹A^'	OCCO trans
2060	C₆H₅O	phenoxy radical	²B₁	C_2v
2061	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
2062	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
2063	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
2064	C₅H₅NO	2-Pyridinol	¹A^'	C_s
2065	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
2066	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
2067	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
2068	C₅H₅NO	3-Pyridinol	¹A^'	C_s
2069	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
2070	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
2071	C₅H₅NO	4-Pyridinol	¹A^'	C_s
2072	C₆H₅OH	phenol	¹A^'	C_s
2073	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2074	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2075	C₅H₈O₂	Acetylacetone	¹A	C₂
2076	C₇H₁₀	Norbornene
2077	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2078	C₆H₁₂O	Oxepane
2079	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2080	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2081	F₂CCCF₂	tetrafluoroallene
2082	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2083	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2084	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2085	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2086	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2087	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2088	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2089	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2090	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2091	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2092	C₆H₅Br	bromobenzene	¹A₁	C_2v
2093	C₈H₆	Calicene	¹A₁	C_2v
2094	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2095	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2096	C₈H₆	Pentalene	¹A_g	C_2h
2097	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2098	C₈H₈	cubane	¹A_1G	O_h
2099	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2100	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2101	CH₃C₆H₄CH₃	meta-xylene	¹A^'	C_s
2102	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2103	C₈H₁₆	cyclooctane	¹A₁	D_4d
2104	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2105	C₈H₁₈	Octane	¹A_G	C_2h
2106	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2107	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2108	S₄N₄	Tetrasulfur tetranitride
2109	S₈	Octasulfur	¹A₁	D_4d
2110	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2111	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2112	C₆H₅OCH₃	Anisole	¹A^'	C_s
2113	C₅H₉NO₂	Proline	¹A	C₁
2114	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2115	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2116	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2117	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2118	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2119	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2120	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2121	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2122	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2123	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2124	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2125	C₆H₄Cl₂	1,4-dichlorobenzene
2126	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2127	C₉H₈	Indene	¹A^'	C_s
2128	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2129	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2130	C₉H₂₀	Nonane	¹A₁	C_2v
2131	C(CN)₄	tetracyanomethane	¹A₁	T_d
2132	C₅H₄N₄	purine	¹A	C_s
2133	C₈H₇N	Indole	¹A^'	C_s
2134	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2135	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2136	C₆H₅COOH	benzoic acid	¹A^'	C_s
2137	CH₃COC₆H₅	acetophenone	¹A	C₁
2138	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2139	C₃F₆	hexafluoropropene
2140	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2141	C₈H₁₈O	1-Octanol
2142	C₁₀H₈	Azulene	¹A₁	C_2v
2143	C₁₀H₈	naphthalene	¹A_g	D_2h
2144	C₁₀H₁₀	bullvalene
2145	C₁₀H₁₆	adamantane	¹A₁	T_d
2146	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2147	C₁₀H₂₂	Decane	¹A_G	C_2h
2148	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2149	C₄F₆	perfluorobutadiene	¹A	C₂
2150	C₃F₈	perfluoropropane	¹A₁	C_2v
2151	Fe(C₅H₅)₂	ferrocene	¹A₁^'	D_5h
2152	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2153	C₁₂H₈	biphenylene	¹A_g	D_2h
2154	C₁₂H₁₀	biphenyl	¹A	D₂
2155	C₁₂H₁₀	Heptalene	¹A	C₂
2156	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2157	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2158	S₂F₁₀	disulphur decafluoride
2159	C₁₃H₁₀	Fluorene
2160	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2161	C₁₄H₁₄	Bibenzyl	¹A	C₂
2162	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2163	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2164	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2165	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2166	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2167	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	He^-	Helium atom anion	he-
6	Na^-	Sodium atom anion	na-
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu^-	Copper atom anion	cu-
10	Cu⁺	Copper atom cation	cu+
11	Be^-	Beryllium atom anion	be-
12	Mg^-	Magnesium atom anion	mg-
13	Ca^-	Calcium atom anion	ca-
14	Ca⁺	Calcium atom cation	ca+
15	Zn^-	Zinc atom anion	zn-
16	Zn⁺	Zinc atom cation	zn+
17	CaH₂	Calcium Hydride	cah2
18	B^-	Boron atom anion	b-
19	BH₃^-	boron trihydride anion	bh3-
20	C^-	Carbon atom anion	c-
21	Ti^-	Titanium atom anion	ti-
22	Ti⁺	Titanium atom cation	ti+
23	CH⁺	Methylidyne cation	ch+
24	N^-	Nitrogen atom anion	n-
25	P^-	Phosphorus atom anion	p-
26	P⁺	Phosphorus atom cation	p+
27	O^-	Oxygen atom anion	o-
28	Cr	Chromium atom	cr
29	Mn	Manganese atom	mn
30	I	Iodine atom	iodine
31	HI	Hydrogen iodide	hi
32	HI⁺	Hydrogen iodide cation	hi+
33	H₂I⁺	Iodonium	h2i+
34	Ne^-	Neon atom anion	ne-
35	Ar^-	Argon atom anion	ar-
36	Ar⁺	Argon atom cation	ar+
37	NeH⁺	neon hydrogen cation	neh+
38	Co	Cobalt atom	cobalt
39	Ni	Nickel atom	ni
40	CCH₂	vinylidene	vinylidene
41	CuCH₃	monomethyl copper	cuch3
42	C₂H₅⁺	Ethyl cation	c2h5+
43	LiN⁺	Lithium Nitride cation	lin+
44	SbN	Antimony nitride	sbn
45	As₂	Arsenic diatomic	as2
46	HCN^-	Hydrogen cyanide anion	hcn-
47	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
48	H₂CN⁺	hydrocyanonium cation	h2cn+
49	HCNH⁺	N-protonated HCN	hcnh+
50	CH₃NH₃⁺	protonated methylamine	ch3nh3+
51	ZnS	Zinc sulfide	zns
52	AsO	Arsenic monoxide	aso
53	HCS^-	Thioformyl anion	hcs-
54	HCS⁺	Thioformyl cation	hcs+
55	HNS	Sulfur imide	hns
56	KF	Potassium Fluoride	kf
57	KCl	Potassium Chloride	kcl
58	KBr	Potassium Bromide	kbr
59	KI	Potassium Iodide	ki
60	ZnF^-	Zinc monofluoride anion	znf-
61	ZnF⁺	Zinc monofluoride cation	znf+
62	SbF	Antimony monofluoride	sbf
63	SbCl	Antimony monochloride	sbcl
64	I₂	Iodine diatomic	i2
65	FHF	Hydrogen difluoride	fhf
66	H₂F₂	Hydrogen fluoride dimer	h2f2
67	CH₃I	methyl iodide	ch3i
68	C₃H₃^-	Propargyl anion	c3h3-
69	C₃H₃⁺	cyclopropenyl cation	cpr+
70	CuCN	Copper cyanide	cucn
71	N₃^-	azide anion	n3-
72	HCNN	diazomethyl radical	hcnn
73	CH₂NCH₃	N-methylmethanimine	nmm
74	NH₂BHNH₂	diaminoborane	nh2bhnh2
75	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
76	CNO^-	fulminate	cno-
77	NCO^-	cyanate	nco-
78	SCN^-	thiocyanide anion	scn-
79	BO₂^-	Boron dioxide anion	bo2-
80	BO₂⁺	Boron dioxide cation	bo2+
81	CO₂^-	Carbon dioxide anion	co2-
82	PO₂^-	Phosphorus dioxide anion	po2-
83	CS₂H⁺	Carbon disulfide, protonated	cs2h+
84	HNNO	nitrosoazane	hnno
85	CH₂CHO	Vinyloxy radical	ch2cho
86	CH₂OOH	CH2OOH radical	ch2ooh
87	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
88	ZnCl₂	Zinc dichloride	zncl2
89	BrNO	Nitrosyl bromide	brno
90	CCl₂^-	dichloromethylene anion	ccl2-
91	BrOCl	Bromine hypochlorite	brocl
92	BrOBr	Bromine oxide	brobr
93	COHCl	Formyl chloride	cohcl
94	COHBr	Formyl bromide	cohbr
95	HOClO	Chlorous acid	hoclo
96	CH₂BrI	bromoiodomethane	ch2bri
97	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
98	B(CH₃)₃	trimethylborane	bme3
99	C₃H₇N	Azetidine	azet
100	As(CH₃)₃	trimethyl arsine	tmas
101	Li₂O₂	dilithium dioxide	li2o2
102	Na₂O₂	disodium dioxide	na2o2
103	CO₃	Carbon trioxide	co3
104	SO₃^-	Sulfur trioxide anion	so3-
105	C₂H₂CO	cyclopropenone	c2h2co
106	HCCCHO	2-propynal	hcccho
107	H₂CS₃	thiocarbonic acid	h2cs3
108	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
109	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
110	CH₃OC₂H₅	Ethane, methoxy-	etome
111	Na₂F₂	Sodium Fluoride Dimer	na2f2
112	BrONO	Bromine nitrite	brono
113	COFCl	Carbonic chloride fluoride	cofcl
114	COBr₂	Carbonic dibromide	cobr2
115	BF₃^-	Borane, trifluoro- anion	bf3-
116	AlBr₃	Aluminum Bromide	albr3
117	ClO₃	Chlorine trioxide	clo3
118	BrO₃^-	Bromate anion	bro3-
119	AsF₃	Arsenic trifluoride	asf3
120	AsBr₃	Arsenic tribromide	asbr3
121	CHCl₂I	dichloroiodomethane	chcl2i
122	CHClBr₂	Methane, dibromochloro-	chclbr2
123	CHI₃	Iodoform	chi3
124	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
125	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
126	CH₂CFCH₃	2-fluoropropene	2fpro
127	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
128	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
129	C₂H₃N₃	1H-1,2,4-Triazole	c288880
130	C₄H₅N	2H-pyrrole	pyrrole2
131	C₄H₅N	3H-pyrrole	pyrrole3
132	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
133	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
134	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
135	C₄H₈O	Furan, tetrahydro-	thf
136	C₄H₁₀O⁺	1-Butanol cation	butanol1+
137	CCl₄⁺	Carbon tetrachloride cation	ccl4+
138	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
139	CF₃I	trifluoroiodomethane	cf3i
140	CBr₃I	tribromoiododmethane	cbr3i
141	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
142	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
143	CHClCCHCl	1,3-dichloroallene	chclcchcl
144	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
145	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
146	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
147	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
148	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
149	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
150	C₄H₉F	1-fluorobutane	butaf1
151	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
152	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
153	C₆H₆⁺	Benzene cation	c6h6+
154	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
155	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
156	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
157	C₅H₅N	E-2,4-pentadienenitrile	bdcn
158	Li₂CO₃	Lithium Carbonate	li2co3
159	C₄H₄O₂	2(5H)-Furanone	furanone
160	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
161	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
162	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
163	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
164	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
165	C₂FCl₃	fluorotrichloroethene	c2fcl3
166	SbCl₅	Antimony pentachloride	sbcl5
167	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
168	C₇H₈	cycloheptatriene	cht
169	C₇H₈	Quadricyclane	qucy
170	C₆H₁₃N	2-Methylpiperidine	pip2m
171	C₆H₁₃N	cyclohexanamine	cham
172	C₄H₂O₃	Maleic Anhydride	malan
173	C₆H₆O	2,4-Cyclohexadienone	c24599573
174	C₆H₅SH	Benzenethiol	phsh
175	C₄H₈O₂S	Sulfolane	sulfolane
176	CH(C₂H₃)₃	trivinyl methane	tvm
177	C₆H₁₂O	hexanal	c6h12o
178	CF₃COCl	trifluoroacetyl chloride	cf3cocl
179	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
180	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
181	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
182	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
183	CH₃C₆H₄CH₃	paraxylene	pxylene
184	C₆H₅CN	phenyl cyanide	phcn
185	C₄O₄^--	squarate dianion	c4o4--
186	C₄H₄N₂O₂	Uracil	uracil
187	C₆H₁₂O₂	Methyl pivalate	c598981
188	C₆H₁₂O₂	Hexanoic acid	hexa
189	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
190	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
191	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
192	IF₇	Iodine heptafluoride	if7
193	C₆H₄F₂	metadifluorobenzene	mdfb
194	C₆N₄^-	tetracyanoethylene anion	tcne-
195	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
196	Fe(CO)₅	Iron pentacarbonyl	ipc
197	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
198	C₁₂H₈	Acenaphthylene	acenaph
199	C₁₄H₁₀	Phenanthrene	phenanthrene
200	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