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

List of which calculations are completed at B2PLYP=FULLultrafine /cc-pVDZ

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 cation	²S	K_h
11	HeH	Helium hydride	²Σ	C_∞v
12	HeH⁺	Helium hydride cation	¹Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
14	Li^-	Lithium atom anion	¹S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH^-	lithium hydride anion	²Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH^-	sodium hydride anion	²Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	CuH	Copper monohydride	¹Σ	C_∞v
22	BeH	beryllium monohydride	²Σ	C_∞v
23	BeH^-	berylium monohydride anion	¹Σ	C_∞v
24	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
27	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
28	CaH	Calcium monohydride	²Σ	C_∞v
29	TiH	Titanium monohydride	⁴Φ	C_∞v
30	ZnH	Zinc monohydride	²Σ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
35	BeH₂⁺	Beryllium dihydride cation
36	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
37	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
38	CaH₂	Calcium Hydride	¹A₁	C_2v
39	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
40	Al^-	Aluminum atom anion	³P	K_h
41	Al⁺	Aluminum atom cation	¹S	K_h
42	Ga	Gallium atom	²P
43	Ga^-	Gallium atom anion	³P	O_h
44	Ga⁺	Gallium atom cation	¹S
45	BH	Boron monohydride	¹Σ	C_∞v
46	BH	Boron monohydride	³Π	C_∞v
47	BH^-	boron monohydride anion	²Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	BH⁺	boron monohydride cation	²Σ	C_∞v
50	AlH	aluminum monohydride	¹Σ	C_∞v
51	AlH^-	aluminum monohydride anion	²Π	C_∞v
52	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
53	ScH	Scandium monohydride	¹Σ	C_∞v
54	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
55	GaH	Gallium monohydride	¹Σ	C_∞v
56	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
57	BH₂	boron dihydride	²A₁	C_2v
58	BH₂^-	boron dihydride anion	³B₁	C_2v
59	BH₂^-	boron dihydride anion	¹A₁	C_2v
60	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
61	AlH₂	aluminum dihydride	²A₁	C_2v
62	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
63	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
64	BH₃	boron trihydride	¹A₁^'	D_3h
65	BH₃^-	boron trihydride anion	²A₂^"	D_3h
66	BH₃⁺	boron trihydride cation	²E^'	D_3h
67	BH₃⁺	boron trihydride cation	²B₂	C_2v
68	BH₃⁺	boron trihydride cation		C_2v
69	AlH₃	aluminum trihydride	¹A₁^'	D_3h
70	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
71	AlH₃^-	aluminum trihydride anion		C_3v
72	AlH₃⁺	aluminum trihydride cation	²E	D_3h
73	ScH₃	Scandium trihydride	¹A₁^'	D_3h
74	ScH₃	Scandium trihydride	¹A₁	C_3v
75	GaH₃	Gallium trihydride	¹A₁^'	D_3h
76	BH₄	borohydride	²B₂	C_2v
77	BH₄^-	borohydride anion	¹A₁	T_d
78	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
79	C	Carbon atom	³P₀	K_h
80	Si^-	Silicon atom anion	⁴S	K_h
81	Ge	Germanium atom	³P	K_h
82	Ge^-	Germanium anion	⁴S	K_h
83	Ge⁺	Germanium cation	²P	K_h
84	CH	Methylidyne	²Π_1/2	C_∞v
85	CH	Methylidyne	⁴Σ^-	C_∞v
86	CH^-	methylidyne anion	³Σ	C_∞v
87	CH⁺	Methylidyne cation	¹Σ	C_∞v
88	SiH	Silylidyne	²Π	C_∞v
89	SiH^-	silicon monohydride anion	³Σ	C_∞v
90	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
91	GeH	germylidene	²Π	C_∞v
92	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
93	CH₂	Methylene	³B₁	C_2v
94	CH₂	Methylene	³Σ_G	D_∞h
95	CH₂	Methylene	¹A₁	C_2v
96	CH₂^-	methylene anion	²B₁	C_2v
97	CH₂⁺	methylene cation	²A₁	C_2v
98	CH₂⁺	methylene cation	²Π	D_∞h
99	SiH₂	silicon dihydride	¹A₁	C_2v
100	SiH₂	silicon dihydride	³B₁	C_2v
101	SiH₂^-	silicon dihydride anion	²B₁	C_2v
102	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
103	GeH₂	germylene	¹A₁	C_2v
104	GeH₂^-	germylene anion	²B₁	C_2v
105	CH₃^-	methyl anion	¹A₁	C_3v
106	CH₃⁺	methyl cation	¹A₁^'	D_3h
107	SiH₃	Silyl radical	²A₁	C_3v
108	SiH₃^-	Silyl anion	¹A₁	C_3v
109	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
110	GeH₃	Germyl radical	²A₁	C_3v
111	GeH₃⁺	germyl cation	¹A₁^'	D_3h
112	CD₄	methane-d4	¹A₁	T_d
113	CH₂D₂	methane-d2	¹A₁	C_2v
114	CH₃D	methane-d	¹A₁	C_3v
115	CH₄	Methane	¹A₁	T_d
116	CH₄^-	Methane anion	²A₁	T_d
117	CH₄^-	Methane anion	²A₁	C_3v
118	CH₄⁺	Methane cation	²B₁	C_2v
119	CHD₃	methane-d3	¹A₁	C_3v
120	SiH₂D₂	silane-d2
121	SiH₄	Silane	¹A₁	T_d
122	SiH₄⁺	Silane cation	²B₁	C_2v
123	GeH₄	Germane	¹A₁	T_d
124	SiH₅⁺	Silane, protonated
125	N	Nitrogen atom	⁴S	K_h
126	V⁺	Vanadium atom cation	⁵D	K_h
127	As	Arsenic atomic	⁴S	K_h
128	As^-	Arsenic anion	³P	K_h
129	As⁺	Arsenic cation	³P	K_h
130	NH	Imidogen	³Σ^-	C_∞v
131	NH	Imidogen	¹Δ⁺	C_∞v
132	NH^-	Imidogen anion	²Π	C_∞v
133	NH⁺	imidogen cation	²Π	C_∞v
134	PH	phosphorus monohydride	³Σ^-	C_∞v
135	PH	phosphorus monohydride	¹Δ	C_∞v
136	PH^-	phosphorus monohydride anion	²Π	C_∞v
137	PH⁺	phosphorus monohydride cation	²Π	C_∞v
138	AsH	Arsenic monohydride	³Σ	C_∞v
139	AsH	Arsenic monohydride	¹Σ	C_∞v
140	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
141	ND₂	Amidogen-d2	²B₁	C_2v
142	NH₂	Amino radical	²B₁	C_2v
143	NH₂^-	amino anion	¹A₁	C_2v
144	NH₂⁺	Amino cation	³B₁	C_2v
145	NH₂⁺	Amino cation	¹A₁	C_2v
146	PH₂	Phosphino radical	²B₁	C_2v
147	PH₂^-	Phosphino anion	¹A₁	C_2v
148	PH₂⁺	Phosphino cation	¹A₁	C_2v
149	AsH₂	Arsenic dihydride	²A₁	C_2v
150	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
151	ND₃	Ammonia-d3	¹A₁	C_3v
152	NH₃	Ammonia	¹A₁	C_3v
153	NH₃^-	Ammonia anion	²A₁	C_3v
154	NH₃⁺	ammonia cation	²A₂^"	D_3h
155	PH₃	Phosphine	¹A₁	C_3v
156	PH₃⁺	Phosphine cation	²A₁	C_3v
157	AsH₃	Arsine	¹A₁	C_3v
158	AsH₃⁺	Arsine cation	²A₁	C_3v
159	AsH₄⁺	Arsonium
160	NH₄	Ammonium radical
161	NH₄⁺	ammonium cation	¹A₁	T_d
162	PH₄	Phosphoranyl radical
163	PH₄⁺	phosphonium cation
164	O	Oxygen atom	³S	K_h
165	S	Sulfur atom	³P	K_h
166	S	Sulfur atom
167	S^-	Sulfur atom anion	²P	K_h
168	S⁺	Sulfur atom cation	⁴S	K_h
169	Se	Selenium atom	³P	K_h
170	Se^-	Selenium atom anion	²P	K_h
171	Se⁺	Selenium atom cation	⁴S	K_h
172	DO	Hydroxyl-d	²Π	C_∞v
173	OH	Hydroxyl radical	²Π	C_∞v
174	OH^-	hydroxide anion	¹Σ	C_∞v
175	OH⁺	hydoxyl cation	³Σ	C_∞v
176	OH⁺	hydoxyl cation	³Π	C_∞v
177	OH⁺	hydoxyl cation	¹Σ	C_∞v
178	DS	Mercapto-d	²Π	C_∞v
179	HS	Mercapto radical	²Π	C_∞v
180	HS^-	mercapto anion	¹Σ	C_∞v
181	HS⁺	sulfur monohydride cation	³Σ	C_∞v
182	HS⁺	sulfur monohydride cation	¹Π	C_∞v
183	CrH	Chromium hydride	⁶Σ	C_∞v
184	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
185	HSe	Selenium monohydride	²Π	C_∞v
186	HSe^-	selenium monohydride anion	¹Σ	C_∞v
187	HSe⁺	selenium monohydride cation	³Σ	C_∞v
188	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
189	D₂O	Deuterium oxide	¹A₁	C_2v
190	H₂O	Water	¹A₁	C_2v
191	H₂O^-	water anion	²A₁	C_2v
192	H₂O^-	water anion	²A^'	C_s
193	H₂O⁺	water cation	²B₁	C_2v
194	HDO	Water-d1	¹A₁	C_2v
195	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
196	H₂S	Hydrogen sulfide	¹A₁	C_2v
197	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
198	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
199	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
200	H₂Se	Hydrogen selenide	¹A₁	C_2v
201	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
202	H₃O⁺	hydronium cation	¹A₁	C_3v
203	H₃S⁺	Sulfonium cation	¹A₁	C_3v
204	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
205	F	Fluorine atom	²P	K_h
206	F^-	Fluorine atom anion	¹S	K_h
207	F⁺	Fluorine atom cation	³S	K_h
208	F⁺	Fluorine atom cation	¹D	K_h
209	Cl	Chlorine atom	²P	K_h
210	Cl^-	Chlorine atom anion	¹S	K_h
211	Cl⁺	Chlorine atom cation	³P	K_h
212	Cl⁺	Chlorine atom cation	¹D	K_h
213	Br	Bromine atom	²P	K_h
214	Br^-	Bromine atom anion	¹S	K_h
215	Br⁺	Bromine atom cation	³P	K_h
216	DF	Hydrofluoric acid-d	¹Σ	C_∞v
217	HF	Hydrogen fluoride	¹Σ	C_∞v
218	HF^-	hydrogen fluoride anion	²Σ	C_∞v
219	HF⁺	hydrogen fluoride cation	²Π	C_∞v
220	DCl	Hydrochloric acid-d	¹Σ	C_∞v
221	HCl	Hydrogen chloride	¹Σ	C_∞v
222	HCl^-	hydrogen chloride anion	²Σ	C_∞v
223	HCl⁺	hydrogen chloride cation	²Π	C_∞v
224	HBr	hydrogen bromide	¹Σ	C_∞v
225	HBr^-	hydrogen bromide anion	²Σ	C_∞v
226	HBr⁺	hydrogen bromide cation	²Π	C_∞v
227	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
228	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
229	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
230	Ne	Neon atom	¹S	K_h
231	Ne	Neon atom
232	Kr	Krypton atom	¹S	K_h
233	Kr⁺	Krypton cation	²P	K_h
234	HeLi⁺	Helium Lithium cation
235	NeH	neon hydrogen	²Σ	C_∞v
236	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
237	ArH⁺	Argon hydride cation	¹Σ	C_∞v
238	KrH⁺	Protonated Krypton	¹Σ	C_∞v
239	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
240	Ni	Nickel atom	³F	K_h
241	Li₂	Lithium diatomic	¹Σ_g	D_∞v
242	Li₂	Lithium diatomic	³Σ_u	D_∞v
243	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
244	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
245	NaLi	lithium sodium	¹Σ	C_∞v
246	NaLi^-	lithium sodium anion	²Σ	C_∞v
247	NaLi⁺	lithium sodium cation	²Σ	C_∞v
248	Na₂	Sodium diatomic	¹Σ_g	D_∞h
249	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
250	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
251	Cu₂	Copper diatomic	¹Σ_g	D_∞h
252	LiBe	Lithium Beryllium	²Σ	C_∞v
253	LiMg	Lithium magnesium	²Σ	C_∞v
254	NaBe	Sodium Beryllium	²Σ	C_∞v
255	NaMg	Sodium Magnesium	²Σ	C_∞v
256	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
257	Be₂	Beryllium diatomic	³Π_g	D_∞h
258	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
259	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
260	BeMg	Beryllium Magnesium	¹Σ	C_∞v
261	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
262	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
263	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
264	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
265	LiB	Lithium boride	³Π	C_∞v
266	LiAl	Lithium Aluminum
267	NaAl	Sodium aluminum	¹Σ	C_∞v
268	BeB	Beryllium monoboride	²Π	C_∞v
269	B₂	Boron diatomic	³Σ_g	D_∞h
270	B₂	Boron diatomic	¹Σ_g	D_∞h
271	B₂	Boron diatomic	⁵Σ_u	D_∞h
272	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
273	B₂⁺	Boron diatomic cation	²Π	D_∞h
274	BAl	Boron Aluminum	³Σ	C_∞v
275	Al₂	Aluminum diatomic	³Σ_g	D_∞h
276	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
277	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
278	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
279	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
280	BGa	Boron Gallium	³Σ	C_∞v
281	AlGa	Aluminum Gallium	³Σ	C_∞v
282	AlGa	Aluminum Gallium	¹Σ	C_∞v
283	Ga₂	Gallium diatomic	³P_iu
284	HBBH	Diborane(2)	³Σ_G	D_∞h
285	LiBH₄	Lithium borohydride	¹A₁	C_3v
286	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
287	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
288	B₂H₆	Diborane	¹A_g	D_2h
289	B₂H₆⁺	Diborane cation
290	Al₂H₆	dialane	¹A_G	D_2h
291	Ga₂H₆	digallane	¹A_G	D_2h
292	LiC	Lithium Carbide	⁴Σ	C_∞v
293	BeC	Beryllium Carbide	³Σ^-	C_∞v
294	BeC	Beryllium Carbide
295	CaC	Calcium monocarbide
296	BC	boron monocarbide	⁴Σ^-	C_∞v
297	BC	boron monocarbide	²Π	C_∞v
298	BC^-	boron monocarbide anion	³Π_u	C_∞v
299	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
300	BC⁺	boron monocarbide cation	³Σ	C_∞v
301	BC⁺	boron monocarbide cation	¹Σ	C_∞v
302	AlC	Aluminum carbide	⁴Σ	C_∞v
303	BSi	Boron silicide	⁴Σ	C_∞v
304	BSi	Boron silicide	²Σ	C_∞v
305	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
306	C₂	Carbon diatomic	³Π_u	D_∞h
307	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
308	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
309	C₂⁺	carbon diatomic cation	²Π	D_∞h
310	SiC	silicon monocarbide	³Σ	C_∞v
311	SiC	silicon monocarbide	¹Σ	C_∞v
312	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
313	SiC⁺	silicon monocarbide cation	²Π	C_∞v
314	Si₂	Silicon diatomic	³Σ_g	D_∞h
315	Si₂	Silicon diatomic	¹Σ_g	D_∞h
316	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
317	Si₂⁺	silcon diatomic cation	²Π	D_∞h
318	GeC	Germanium monocarbide	¹Σ	C_∞v
319	GeC	Germanium monocarbide
320	SiGe	Silicon Germanium
321	SiGe	Silicon Germanium
322	Ge₂	Germanium diatomic	³Σ_g	D_∞h
323	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
324	C₂H	Ethynyl radical	²Σ	C_∞v
325	C₂H	Ethynyl radical
326	C₂H^-	Ethynyl anion	¹Σ	C_∞v
327	C₂H⁺	Ethynyl cation	³Π	C_∞v
328	C₂H⁺	Ethynyl cation	¹A^'	C_s
329	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
330	ZnCH₂	Zinc methylene	³B₁	C_2v
331	ZnCH₂	Zinc methylene	¹A₁	C_2v
332	ZnCH₂	Zinc methylene	¹A^'	C_s
333	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
334	C₂H₂⁺	acetylene cation
335	CCH₂	vinylidene	¹A₁	C_2v
336	CCH₂	vinylidene	³B₂	C_2v
337	H₂CC^-	vinylidene anion
338	HCCH^-	acetylene anion
339	HCCH^-	acetylene anion
340	Si₂H₂	disilyne
341	Si₂H₂	disilyne
342	Si₂H₂	disilyne
343	CH₃Li	methyl lithium	¹A₁	C_3v
344	CuCH₃	monomethyl copper	¹A₁	C_3v
345	ZnCH₃	Zinc monomethyl	²A₁	C_3v
346	CH₂BH	methyleneborane	¹A₁	C_2v
347	C₂H₃	vinyl	²A^'	C_s
348	C₂H₃^-	vinyl anion	¹A^'	C_s
349	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
350	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
351	C₂H₄	Ethylene
352	C₂H₄^-	Ethylene anion	²B_2g	D_2h
353	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
354	C₂H₄⁺	Ethylene cation	²B₃	D₂
355	CH₃CH	methylmethylene	³A^"	C_s
356	CH₂SiH₂	silaethylene	¹A₁	C_2v
357	Si₂H₄	Disilene
358	Si₂H₄	Disilene
359	Si₂H₄	Disilene
360	CH₃BH₂	methylborane	¹A^'	C_s
361	C₂H₅	Ethyl radical	²A^'	C_s
362	C₂H₅^-	Ethyl anion	¹A^'	C_s
363	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
364	C₂H₆	Ethane	¹A_1g	D_3d
365	C₂H₆	Ethane	¹A₁^'	D_3h
366	C₂H₆⁺	ethane cation	²B_g	C_2h
367	C₂H₆⁺	ethane cation	²A_1g	D_3d
368	CH₃SiH₃	methyl silane	¹A₁	C₃
369	Si₂H₆	disilane	¹E_u	D_3d
370	GeH₃CH₃	methyl germane	¹A₁	C_3v
371	C₂H₇⁺	Ethane, protonated	¹A	C₂
372	LiN	Lithium Nitride	³Σ	C_∞v
373	LiN	Lithium Nitride	¹Σ	C_∞v
374	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
375	LiN⁺	Lithium Nitride cation	²Π	C_∞v
376	LiP	Lithium monophosphide
377	LiP	Lithium monophosphide
378	BeN	Beryllium mononitride	⁴Σ	C_∞v
379	BeN	Beryllium mononitride	²Π	C_∞v
380	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
381	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
382	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
383	MgN	Magnesium Nitride
384	MgN	Magnesium Nitride
385	BN^-	boron nitride anion	²Σ	C_∞v
386	AlN^-	aluminum mononitride anion	²Σ	C_∞v
387	AlN⁺	aluminum mononitride cation	²Π	C_∞v
388	BP	Boron monophosphide	³Π	C_∞v
389	BP	Boron monophosphide	¹Σ	C_∞v
390	AlP	Aluminum monophosphide	³Π	C_∞v
391	GaN	Gallium mononitride	³Π	C_∞v
392	GaN	Gallium mononitride	¹Σ	C_∞v
393	GaP	Gallium monophosphide	³Σ	C_∞v
394	GaP	Gallium monophosphide	¹Σ	C_∞v
395	GaAs	Gallium arsenide	³Π
396	GaAs	Gallium arsenide	¹Σ
397	BN	boron nitride	³Π	C_∞v
398	BN	boron nitride	¹Σ	C_∞v
399	BN⁺	boron nitride cation	²Π	C_∞v
400	AlN	Aluminum nitride	³Π_i	C_∞v
401	AlN	Aluminum nitride	¹Σ	C_∞v
402	CN	Cyano radical	²Σ	C_∞v
403	CN^-	cyanide anion	¹Σ	C_∞v
404	CN⁺	Cyano cation	¹Σ	C_∞v
405	CP	Carbon monophosphide	²Σ	C_∞v
406	CP^-	carbon monophosphide anion	¹Σ	C_∞v
407	CP⁺	carbon monophosphide cation	³Σ	C_∞v
408	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
409	SiN	Silicon nitride	²Σ	C_∞v
410	SiN^-	silicon mononitride anion	¹Σ	C_∞v
411	SiN⁺	silicon mononitride cation	³Π	C_∞v
412	SiP	Silicon monophosphide	²Π	C_∞v
413	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
414	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
415	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
416	TiN	Titanium mononitride	²Σ	C_∞v
417	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
418	N₂	Nitrogen diatomic
419	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
420	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
421	PN	Phosphorus mononitride	¹Σ	C_∞v
422	PN^-	phosphorus nitride anion	²Π	C_∞v
423	PN⁺	phosphorus nitride cation	²Π	C_∞v
424	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
425	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
426	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
427	AsN	Arsenic mononitride	¹Σ	C_∞v
428	AsP	Arsenic monophosphide	¹Σ	C_∞v
429	As₂	Arsenic diatomic	¹Σ_g	D_∞h
430	HNB	hydrogen nitrogen boron	²Σ	C_∞v
431	HNC	hydrogen isocyanide	¹Σ	C_∞v
432	HCN	Hydrogen cyanide	¹Σ	C_∞v
433	HCN^-	Hydrogen cyanide anion	²A^'	C_s
434	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
435	HNC⁺	hydrogen isocyanide cation
436	HCP	Phosphaethyne	¹Σ	C_∞v
437	HCP⁺	Phosphaethyne cation
438	NNH	Dinitrogen monohydride	²A^'	C_s
439	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
440	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
441	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
442	LiNH₂	lithium amide
443	HBNH	Boranimine	¹Σ	C_∞v
444	CNH₂	Aminomethylidyne radical	²B₂	C_2v
445	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
446	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
447	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
448	HCNH	methyleneazane	²A^'	CS cis
449	HCNH	methyleneazane	²A^'	CS trans
450	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
451	H₂NN	Isodiazene
452	N₂H₂	(E)-diazene	¹A_g	C_2h
453	N₂H₂	(Z)-Diazene	¹A₁	C_2v
454	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
455	N₂H₂⁺	trans-diazene cation
456	CH₂NH	Methanimine	¹A^'	C_s
457	CH₂NH⁺	Methanimine cation
458	CHNH₂	aminomethylene
459	CHNH₂⁺	Aminocarbene cation
460	CH₂PH	Phosphaethene	¹A^'	C_s
461	BH₂NH₂	Boranamine
462	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
463	N₂H₄	Hydrazine	¹A	C₂
464	N₂H₄⁺	hydrazine cation	²A_G	C_2h
465	P₂H₄	Diphosphine	¹A	C₂
466	CH₃NH₂	methyl amine	¹A^'	C_s
467	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
468	CH₃PH₂	Methyl phosphine	¹A^'	C_s
469	SiH₃NH₂	Silane, amino
470	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
471	BH₃PH₃	borane phosphine
472	BH₃NH₃	borane ammonia	¹A₁	C_3v
473	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
474	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
475	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
476	N₂H₇⁺	ammonia ammonium dimer
477	LiO	lithium oxide	²Σ	C_∞v
478	LiO^-	lithium oxide anion	¹Σ	C_∞v
479	LiO^-	lithium oxide anion	³Σ	C_∞v
480	LiO⁺	lithium oxide cation	³Σ	C_∞v
481	LiO⁺	lithium oxide cation	¹Σ	C_∞v
482	LiS	Lithium monosulfide	²Π	C_∞v
483	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
484	NaO	sodium monoxide	²Σ	C_∞v
485	NaO^-	sodium oxide anion	¹Σ	C_∞v
486	NaO⁺	sodium oxide cation	³Σ	C_∞v
487	NaS	Sodium sulfide	²Π	C_∞v
488	CuO	Copper Monoxide	²Π	C_∞v
489	LiSe	Lithium monoselenide
490	BeO	beryllium oxide	¹Σ	C_∞v
491	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
492	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
493	BeS	beryllium sulfide	¹Σ	C_∞v
494	MgO	magnesium oxide	¹Σ⁺	C_∞v
495	MgO^-	magnesium oxide anion	²Σ	C_∞v
496	MgO⁺	magnesium oxide cation	²Π	C_∞v
497	CaO	Calcium monoxide	¹Σ	C_∞v
498	MgS	magnesium sulfide	¹Σ	C_∞v
499	MgS^-	magnesium sulfide anion	²Σ	C_∞v
500	MgS⁺	magnesium sulfide cation	²Π	C_∞v
501	CaS	Calcium sulfide	¹Σ	C_∞v
502	ZnO	zinc monoxide	¹Σ	C_∞v
503	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
504	ZnS	Zinc sulfide	³Π	C_∞v
505	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
506	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
507	BO	boron monoxide	²Σ	C_∞v
508	BO^-	boron monoxide anion	¹Σ	C_∞v
509	AlO	Aluminum monoxide	²Σ	C_∞v
510	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
511	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
512	BS	boron sulfide	²Σ	C_∞v
513	BS^-	boron monosulfide anion	¹Σ	C_∞v
514	BS⁺	boron monosulfide cation	¹Σ	C_∞v
515	AlS	Aluminum sulfide	²Σ	C_∞v
516	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
517	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
518	ScO	Scandium monoxide	²Σ	C_∞v
519	GaO	Gallium monoxide	²Σ	C_∞v
520	GaS	Gallium monosulfide
521	BO⁺	boron monoxide cation	¹Σ	C_∞v
522	CO	Carbon monoxide	¹Σ	C_∞v
523	CO	Carbon monoxide	³Π	C_∞v
524	CO^-	carbon monoxide anion	²Π	C_∞v
525	CO⁺	carbon monoxide cation	²Σ	C_∞v
526	CS	carbon monosulfide	¹Σ	C_∞v
527	CS^-	carbon monosulfide anion	²Π	C_∞v
528	CS⁺	carbon monosulfide cation	²Σ	C_∞v
529	SiO	Silicon monoxide	¹Σ	C_∞v
530	SiO^-	silicon monoxide anion	²Π	C_∞v
531	SiO⁺	silicon monoxide cation	²Σ	C_∞v
532	SiS	silicon monosulfide	¹Σ	C_∞v
533	SiS^-	silicon monosulfide anion	²Π	C_∞v
534	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
535	TiO	Titanium monoxide	³Δ	C_∞v
536	CSe	Carbon monoselenide	¹Σ	C_∞v
537	CSe^-	Carbon monoselenide anion	²Π	C_∞v
538	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
539	GeO	Germanium monoxide	¹Σ	C_∞v
540	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
541	GeS	Germanium monosulfide	¹Σ	C_∞v
542	SiSe	Silicon Monoselenide
543	SiSe⁺	Silicon Monoselenide cation
544	GeSe	Germanium monoselenide
545	NO	Nitric oxide	²Π	C_∞v
546	NO^-	nitric oxide anion	³Σ	C_∞v
547	NO^-	nitric oxide anion	¹Δ	C_∞v
548	NO⁺	nitric oxide cation	¹Σ	C_∞v
549	NS	Mononitrogen monosulfide	²Π	C_∞v
550	NS^-	nitrogen sulfide anion	³Σ	C_∞v
551	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
552	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
553	PO	Phosphorus monoxide	²Π	C_∞v
554	PO^-	phosphorus monoxide anion	³Σ	C_∞v
555	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
556	PS	phosphorus sulfide	²Σ	C_∞v
557	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
558	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
559	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
560	VO	Vanadium monoxide	⁴Σ^-
561	AsO	Arsenic monoxide	²Π	C_∞v
562	NSe	Nitrogen monoselenide	²Π	C_∞v
563	AsS	Arsenic monosulfide	²Π	C_∞v
564	PSe	Phosphorus monoselenide	²Π	C_∞v
565	AsSe	Arsenic monoselenide	²Π	C_∞v
566	O₂	Oxygen diatomic	¹Δ_g	D_∞h
567	O₂^-	oxygen diatomic anion	²Π	D_∞h
568	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
569	SO	Sulfur monoxide	³Σ	C_∞v
570	SO	Sulfur monoxide	¹Σ	C_∞v
571	SO^-	sulfur monoxide anion	²Π	C_∞v
572	SO⁺	sulfur monoxide cation	²Π	C_∞v
573	S₂	Sulfur diatomic	³Σ_g	D_∞h
574	S₂	Sulfur diatomic	¹Σ	D_∞h
575	S₂^-	sulfur diatomic anion	²Π	D_∞h
576	S₂⁺	sulfur diatomic cation	²Π	D_∞h
577	SeO	Selenium monoxide	³Σ	C_∞v
578	SeO	Selenium monoxide	¹?	C_∞v
579	SeO^-	selenium monoxide anion	²Π	C_∞v
580	SeO⁺	selenium monoxide cation	²Π	C_∞v
581	SeS	Selenium monosulfide	³Σ	C_∞v
582	SeS^-	selenium monosulfide anion	²Π	C_∞v
583	SeS⁺	selenium monosulfide cation	²Π	C_∞v
584	Se₂	Selenium diatomic	³Σ_g	D_∞h
585	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
586	Se₂^-	selenium diatomic anion	²Π	D_∞h
587	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
588	LiOH	lithium hydroxide	¹Σ	C_∞v
589	NaOH	sodium hydroxide	¹Σ	C_∞v
590	BeOH	beryllium monohydroxide	²A^'	C_s
591	BeOH	beryllium monohydroxide	²Σ	C_∞v
592	MgOH	magnesium hydroxide	²A^'	C_s
593	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
594	HBO	Boron hydride oxide	¹Σ	C_∞v
595	HBS	hydrogen boron sulfide	¹Σ	C_∞v
596	COH	Hydroxymethylidyne
597	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
598	HCO	Formyl radical	²A^'	C_s
599	HCO^-	formyl anion	¹A^'	C_s
600	HCO⁺	Formyl cation	¹Σ	C_∞v
601	HCS	Thioformyl radical	²A^'	C_s
602	HCS	Thioformyl radical	²Π	C_∞v
603	HCS^-	Thioformyl anion	¹A^'	C_s
604	HCS^-	Thioformyl anion	³A^"	C_s
605	HCS⁺	Thioformyl cation	¹Σ	C_∞v
606	HNO	Nitrosyl hydride	¹A^'	C_s
607	HNO^-	Nitrosyl hydride anion	²A^"	C_s
608	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
609	NOH	Hydroxyimidogen	³A^"	C_s
610	NOH⁺	O-protonated nitric oxide	²A^'	C_s
611	HNS	Sulfur imide	¹A^'	C_s
612	HNS^-	Sulfur imide anion	²A	C_s
613	HO₂	Hydroperoxy radical	²Π	C_∞v
614	HO₂^-	Hydroperoxy anion	¹A^'	C_s
615	HO₂⁺	Hydroperoxy cation	³A^"	C_s
616	HO₂⁺	Hydroperoxy cation	³Σ	C_∞v
617	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
618	HSO⁺	Sulfur Monoxide, S-protonated
619	SOH	Sulfur Hydroxide
620	SOH⁺	Sulfur Monoxide, protonated
621	HS₂	Thiosulfeno radical	²A^"	C_s
622	H₂CO^-	formaldehyde anion	²A^'	C_s
623	H₂CO^-	formaldehyde anion
624	H₂CO⁺	formaldehyde cation	²B₂	C_2v
625	HOCH	hydroxycarbene	¹A^'	CS trans
626	HOCH	hydroxycarbene	¹A^'	CS cis
627	H₂CS	Thioformaldehyde	¹A₁	C_2v
628	H₂CS^-	thioformaldehyde anion
629	H₂CS^-	thioformaldehyde anion
630	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
631	H₂CSe	Selenoformaldehyde
632	H₂NO	nitroxide	²B₁	C_2v
633	H₂NO	nitroxide	²A^'	C_s
634	H₂O₂	Hydrogen peroxide	¹A	C₂
635	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
636	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
637	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
638	H₂OO	water oxide
639	HOSH	hydrogen thioperoxide
640	H₂S₂	Disulfane	¹A	C₂
641	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
642	H₂Se₂	hydrogen diselenide
643	CH₂OH	Hydroxymethyl radical	²A	C₁
644	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
645	CH₃O	Methoxy radical	²A^'	C₁
646	CH₃O^-	methoxy anion	¹A₁	C_3v
647	CH₃O⁺	Methoxy cation	³A₁	C_3v
648	CH₃S	thiomethoxy	²A^'	C_3v
649	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
650	NH₂OH	hydroxylamine	¹A^'	C_s
651	NH₂OH⁺	Hydroxylamine cation
652	NH₃O	Ammonia Oxide	¹A₁	C_3v
653	H₂POH	Phosphinous acid	¹A₁^'	CS trans
654	H₂POH	Phosphinous acid	¹A₁^'	CS cis
655	H₃PO	Phosphine oxide	¹A₁	C_3v
656	NH₂SH	Thiohydroxylamine
657	NH₂SH	Thiohydroxylamine
658	NH₃S	sulfidoazane
659	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
660	CH₃OH	Methyl alcohol	¹A^'	C_s
661	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
662	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
663	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
664	CH₃SH	Methanethiol	¹A^'	C_s
665	CH₃SH⁺	Methanethiol cation	²A^"	C_s
666	SiH₃OH	silanol
667	CH₃SeH	Methane selenol	¹A^'	C_s
668	NH₂OH₂⁺	protonated hydroxylamine
669	NH₃OH⁺	N-protonated hydroxylamine
670	H₂OH₂O	water dimer	¹A^'	C_s
671	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
672	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
673	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
674	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
675	LiF	lithium fluoride	¹Σ	C_∞v
676	LiCl	lithium chloride	¹Σ	C_∞v
677	LiCl^-	lithium chloride anion	²Σ	C_∞v
678	LiCl⁺	lithium chloride cation	²Π	C_∞v
679	NaF	sodium fluoride	¹Σ	C_∞v
680	NaF^-	sodium fluoride anion	²Σ	C_∞v
681	NaF⁺	sodium fluoride cation	²Σ	C_∞v
682	NaCl	Sodium Chloride	¹Σ	C_∞v
683	NaCl^-	sodium chloride anion	²Σ	C_∞v
684	NaCl⁺	sodium chloride cation	²Π	C_∞v
685	CuF	Copper monofluoride	¹Σ	C_∞v
686	LiBr	Lithium Bromide	¹Σ	C_∞v
687	LiBr^-	lithium bromide anion	²Σ	C_∞v
688	LiBr⁺	lithium bromide cation	²Π	C_∞v
689	CuCl	Copper monochloride	¹Σ	C_∞v
690	NaBr	Sodium Bromide	¹Σ	C_∞v
691	NaBr^-	sodium bromide anion	²Σ	C_∞v
692	NaBr⁺	sodium bromide cation	²Π	C_∞v
693	LiF^-	lithium fluoride anion	²Σ	C_∞v
694	LiF⁺	lithium fluoride cation	²Π	C_∞v
695	BeF	Beryllium monofluoride	²Σ	C_∞v
696	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
697	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
698	BeCl	beryllium monochloride	²Σ	C_∞v
699	MgF	Magnesium monofluoride	²Σ	C_∞v
700	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
701	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
702	CaF	Calcium monofluoride	²Σ	C_∞v
703	MgCl	magnesium monochloride	²Σ	C_∞v
704	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
705	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
706	CaCl	calcium monochloride	²Σ	C_∞v
707	TiCl	Titanium Monochloride	⁴Σ	C_∞v
708	ZnF	Zinc monofluoride	²Σ	C_∞v
709	ZnF^-	Zinc monofluoride anion	¹Σ	C_∞v
710	ZnF⁺	Zinc monofluoride cation	¹Σ	C_2v
711	ZnCl	Zinc monochloride	²Σ	C_∞v
712	CaBr	Calcium monobromide
713	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
714	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
715	BF	Boron monofluoride	¹Σ	C_∞v
716	BF^-	Boron monofluoride anion	²Π	C_∞v
717	BF⁺	Boron monofluoride cation	²Σ	C_∞v
718	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
719	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
720	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
721	BCl	boron monochloride	¹Σ	C_∞v
722	BCl^-	boron monochloride anion	²Π	C_∞v
723	BCl⁺	boron monochloride cation	²Σ	C_∞v
724	AlCl	Aluminum monochloride	¹Σ	C_∞v
725	AlCl^-	aluminum monochloride anion	²Π	C_∞v
726	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
727	ScF	Scandium monofluoride	¹Σ	C_∞v
728	ScF	Scandium monofluoride	³Δ	C_∞v
729	BBr	Boron monobromide	¹Σ	C_∞v
730	GaF	Gallium monofluoride	¹Σ	C_∞v
731	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
732	AlBr	Aluminum monobromide
733	GaCl	Gallium monochloride	¹Σ_G	C_∞v
734	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
735	GaBr	Gallium monobromide
736	CF	Fluoromethylidyne	²Π	C_∞v
737	CF^-	carbon monofluoride anion	³Σ	C_∞v
738	CF^-	carbon monofluoride anion	¹Σ	C_∞v
739	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
740	CCl	carbon monochloride	²Π	C_∞v
741	CCl^-	carbon monochloride anion	³Σ	C_∞v
742	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
743	SiF	silicon monofluoride	²Π	C_∞v
744	SiF^-	silicon monofluoride anion	³Σ	C_∞v
745	SiF^-	silicon monofluoride anion	¹Σ	C_∞v
746	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
747	SiCl	Clorosilylidyne	²Π	C_∞v
748	SiCl^-	silicon monochloride anion	³Σ	C_∞v
749	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
750	CBr	Carbon monobromide	²Π	C_∞v
751	GeF	Germanium monofluoride	²Π	C_∞v
752	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
753	GeCl	Germanium monochloride	²Π	C_∞v
754	GeCl⁺	Germanium monochloride cation
755	SiBr	Silicon monobromide	²Π	C_∞v
756	SiBr⁺	Silicon monobromide cation
757	NF	nitrogen fluoride	³Σ	C_∞v
758	NF	nitrogen fluoride	¹Σ	C_∞v
759	NF^-	nitrogen monofluorine anion	²Π	C_∞v
760	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
761	NCl	nitrogen monochloride	³Σ	C_∞v
762	NCl	nitrogen monochloride	¹Σ	C_∞v
763	NCl^-	nitrogen monochloride anion	²Π	C_∞v
764	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
765	PF	phosphorus monofluoride	³Σ	C_∞v
766	PF	phosphorus monofluoride	¹Δ	C_∞v
767	PF^-	phosphorus monofluoride anion	²Π	C_∞v
768	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
769	PCl	phosphorus chloride	³Σ	C_∞v
770	PCl	phosphorus chloride	¹Σ	C_∞v
771	PCl^-	phosphorus monochloride anion	²Π	C_∞v
772	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
773	AsF	Arsenic monofluoride	³Σ	C_∞v
774	AsF	Arsenic monofluoride	¹Δ	C_∞v
775	NBr	nitrogen monobromide	³Σ^-	C_∞v
776	AsCl	Arsenic monochloride	³Σ	C_∞v
777	PBr	Phosphorus monobromide
778	FO	Oxygen monofluoride	²Π	C_∞v
779	FO^-	flourine oxide anion	¹Σ	C_∞v
780	FO⁺	fluorine monoxide cation	³Σ	C_∞v
781	ClO	Monochlorine monoxide	²Π	C_∞v
782	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
783	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
784	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
785	SF	Monosulfur monofluoride	²Π	C_∞v
786	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
787	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
788	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
789	SCl	sulfur monochloride	²Π	C_∞v
790	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
791	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
792	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
793	BrO	Bromine monoxide	²Π	C_∞v
794	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
795	BrO⁺	Bromine monoxide cation
796	SeF	Selenium monofluoride	²Π	C_∞v
797	SBr	Sulfur monobromide radical
798	SBr⁺	Sulfur monobromide cation
799	SeCl	Selenium monochloride	²Π	C_∞v
800	SeBr	Selenium monobromide
801	BrCl	Bromine monochloride	¹Σ	C_∞v
802	F₂	Fluorine diatomic	¹Σ_g	D_∞h
803	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
804	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
805	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
806	ClF^-	clorine monofluoride anion	²Σ	C_∞v
807	ClF⁺	clorine monofluoride cation	²Π	C_∞v
808	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
809	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
810	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
811	BrF	Bromine monofluoride	¹Σ	C_∞v
812	BrF^-	bromine fluoride anion	²Σ	C_∞v
813	BrF⁺	bromine fluoride cation	²Π	C_∞v
814	BrCl^-	bromine chloride anion	²Σ	C_∞v
815	BrCl⁺	bromine chloride cation	²Π	C_∞v
816	Br₂	Bromine diatomic	¹Σ_g	D_∞h
817	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
818	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
819	HCF	Fluoromethylene	¹A^'	C_s
820	HCF	Fluoromethylene	³A^"	C_s
821	HCCl	Chloromethylene	¹A^'	C_s
822	HCCl	Chloromethylene	³A^"	C_s
823	HCCl	Chloromethylene	³Σ	C_∞v
824	HSiF	fluorosilylene
825	HSiCl	Chlorosilylene
826	HSiBr	monobromosilylene
827	CHBr	bromomethylene	¹A^'	C_s
828	CHBr	bromomethylene	³A^"	C_s
829	HOF	Hypofluorous acid	¹A^'	C_s
830	DOCl	Hypochlorous acid-d	¹A^'	C_s
831	HOCl	hypochlorous acid	¹A^'	C_s
832	HOCl⁺	hypochlorous acid cation
833	HOBr	Hypobromous acid	¹A^'	C_s
834	HOBr⁺	Hypobromous acid cation	²A^"	C_s
835	F₂H⁺	Fluorine, protonated	¹A^'	C_s
836	FHF	Hydrogen difluoride	²Π	D_∞h
837	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
838	ClFH⁺	Chlorine fluoride, F-protonated
839	FClH⁺	Chlorine fluoride, Cl-protonated
840	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
841	CH₂Br	bromomethyl radical	²A^'	C_s
842	CH₂Br	bromomethyl radical
843	CH₂F	fluoromethyl radical	²A	C_s
844	CH₂F⁺	fluoromethyl cation
845	CH₂Cl⁺	chloromethyl cation
846	CH₂Cl	chloromethyl radical	²A^'	C_s
847	CH₂Cl	chloromethyl radical	²B₁	C_2v
848	NH₂F	monofluoroamine	¹A^'	C_s
849	NH₂Cl	chloramine	¹A^'	C_s
850	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
851	CH₃F⁺	methyl fluoride cation
852	CD₃F	methylfluoride-d3	¹A₁	C_3v
853	CH₃F	Methyl fluoride	¹A₁	C_3v
854	CD₃Cl	methyl chloride d3	¹A₁	C_3v
855	CH₃Cl	Methyl chloride	¹A₁	C_3v
856	CH₃Cl⁺	Methyl chloride cation
857	CH₃Cl⁺	Methyl chloride cation
858	CH₃Cl⁺	Methyl chloride cation
859	SiH₃F	monofluorosilane	¹A₁	C_3v
860	SiH₃Cl	chlorosilane	¹A₁	C₁
861	CH₃Br	methyl bromide	¹A₁	C_3v
862	GeH₃F	monofluorogermane
863	GeH₃Cl	monochlorogermane
864	SiH₃Br	bromosilane	¹A₁	C_3v
865	NH₃Cl⁺	protonated monochloroammonia
866	CH₃ClH⁺	methyl chloride, protonated
867	NH₄Cl	Ammonium chloride
868	LiNe⁺	Lithium Neon cation
869	Ne₂	Neon diatomic	¹Σ_g	D_∞h
870	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
871	Ar₂	Argon diatomic	¹S_g	D_∞h
872	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
873	Li₃	Lithium trimer	²B₂	C_2v
874	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
875	C₃	carbon trimer	¹Σ_g	D_∞h
876	C₃	carbon trimer	¹A₁	C_2v
877	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
878	C₃⁺	carbon trimer cation	²B₂	C_2v
879	SiC₂	Silicon dicarbide
880	C₃H₃	cyclopropenyl radical	²E^"	D_3h
881	C₃H₃	cyclopropenyl radical	²A^'	C_s
882	C₃H₃	Propargyl radical	²B₁	C_s
883	C₃H₃^-	Propargyl anion	¹A^'	C_s
884	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
885	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
886	C₃H₄	cyclopropene	¹A₁	C_2v
887	CH₂CCH₂	allene	¹A₁	D_2d
888	CH₃CCH	propyne	¹A^'	C_3v
889	C₃H₅	Allyl radical	²A₂	C_2v
890	C₃H₅	Allyl radical	²A^"	C_s
891	C₃H₅⁺	Allyl cation	¹A₁	C_2v
892	CH₃CHCH	1-propenyl radical	²A^'	C_s
893	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
894	CH₂CHCH₃	Propene	¹A^'	C_s
895	C₃H₇	n-Propyl radical	²A^"	C₁
896	C₃H₇⁺	cyclopropane, protonated
897	CH₃CHCH₃	Isopropyl radical	²A	C₂
898	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
899	CH₃CHCH₃⁺	Isopropyl cation
900	C₃H₈	Propane	¹A₁	C_2v
901	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
902	Si₃H₈	trisilane
903	LiCN	lithium cyanide	¹Σ	C*V LiCN
904	LiCN	lithium cyanide	¹A^'	C_s
905	LiCN	lithium cyanide	¹Σ	C*V LiNC
906	NaCN	Sodium Cyanide	¹Σ	C_∞v
907	NaCN	Sodium Cyanide	¹A	C_s
908	NaCN	Sodium Cyanide	¹Σ	C_∞v
909	CuCN	Copper cyanide	¹Σ	C_∞v
910	CuCN	Copper cyanide	³Π	C_s
911	ZnCN	Zinc monocyanide	²Σ	C_∞v
912	ZnCN	Zinc monocyanide	²A^'	C_s
913	ZnNC	Zinc isocyanide	²Σ	C_∞v
914	AlCN	Aluminum monocyanide
915	AlNC	Aluminum isocyanide
916	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
917	CNN	Diazocarbene
918	NCN	Cyanoimidogen	³Σ_g	D_∞h
919	NCN	Cyanoimidogen	¹Σ_g	D_∞h
920	N₃	azide radical	²Π_g	D_∞h
921	N₃^-	azide anion	¹Σ_G	D_∞h
922	N₃⁺	azide cation	³Σ_g	D_∞h
923	N₃⁺	azide cation	³Σ	C_∞v
924	HCCN	cyanomethylene	³A^"	C_s
925	HCCN	cyanomethylene	³Σ	C_∞v
926	HCCN	cyanomethylene
927	HCNN	diazomethyl radical
928	HN₃	hydrogen azide	¹A^'	C_s
929	HN₃⁺	Hydrazoic acid cation
930	HNCNH	diiminomethane	¹A	C₂
931	CH₂N₂	diazirine	¹A₁	C_2v
932	CH₂NN	diazomethane	¹A₁	C_2v
933	NH₂CN	cyanamide	¹A^'	C_s
934	NH₂CN	cyanamide	¹A₁	C_2v
935	HNNNH⁺	1,2-Triazadienium
936	NH₂NN⁺	hydrazoic acid, protonated
937	CH₃CN	Acetonitrile	¹A₁	C_3v
938	CH₃CN^-	acetonitrile anion	²E	C_3v
939	CH₃CN^-	acetonitrile anion	²A^'	C_s
940	CH₃CN⁺	Acetonitrile cation	²E	C_3v
941	CH₃NC	methyl isocyanide	¹A₁	C_3v
942	CHNCH₂	2H-Azirine
943	CHNHCH	1H-Azirine
944	H₂CCNH	Ethenimine
945	H₂CNCH	methyleneaminomethylene
946	HCCNH₂	Ethynamine
947	HCNCH₂⁺	2H-Azirine cation
948	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
949	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
950	NH₂CNH⁺	cyanamide, cn protonated
951	NH₃CN⁺	cyanamide, amine protonated
952	CH₂CHNH	vinylazine	²A^"	CS cis
953	CH₂CHNH	vinylazine	²A^"	CS trans
954	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
955	NHCHNH₂	aminomethanimine	¹A	C₁
956	C₂H₅N	Aziridine	¹A^'	C₁
957	CH₂CHNH₂	aminoethene	¹A	C₁
958	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
959	CH₃CHNH	ethanimine	¹A^'	CS NH up
960	CH₃CHNH	ethanimine	¹A^'	CS NH down
961	NH₂BHNH₂	diaminoborane
962	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
963	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
964	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
965	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
966	CH₃CH₂NH₂	Ethylamine
967	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
968	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
969	NH₂CH₂NH₃⁺	diaminoethane, protonated
970	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
971	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
972	Li₂O	dilithium oxide	¹Σ_g	D_∞h
973	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
974	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
975	Li₂S	dilithium sulfide	¹A₁	C_2v
976	Na₂O	disodium monoxide	¹Σ_g	Linear
977	Na₂O	disodium monoxide	¹A₁	C_2v
978	Na₂S	Sodium sulfide
979	Na₂S	Sodium sulfide
980	LiO₂	Lithium dioxide
981	NaO₂	Sodium superoxide
982	CCO	Dicarbon monoxide	³Σ	C_∞v
983	CCO	Dicarbon monoxide	¹Π	C_∞v
984	CNO^-	fulminate	¹Σ	C_∞v
985	NCO	isocyanato radical	²Π	C_∞v
986	NCO^-	cyanate	¹Σ	C_∞v
987	SCN	thiocyanato radical	²Π	C_∞v
988	SCN^-	thiocyanide anion	¹Σ	C_∞v
989	BO₂	Boron dioxide	²A^'	D_∞h
990	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
991	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
992	BO₂⁺	Boron dioxide cation	¹Π_g	D_∞h
993	N₂O	Nitrous oxide	¹Σ	C_∞v
994	N₂O^-	Nitrous oxide anion	²A^'	C_s
995	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
996	NNS	Nitrogen sulfide	¹Σ	C_∞v
997	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
998	CO₂^-	Carbon dioxide anion	²A₁	C_2v
999	CO₂^-	Carbon dioxide anion	²Π_u	D_∞h
1000	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1001	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1002	OCS	Carbonyl sulfide	¹Σ	C_∞v
1003	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1004	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1005	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1006	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1007	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1008	TiO₂	Titanium dioxide	¹A₁	C_2v
1009	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1010	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1011	OCSe	Carbonyl selenide	¹Σ	C_∞v
1012	SCSe	Carbon sulfide selenide
1013	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1014	CSe₂	Carbon diselenide	¹A₁	D_∞h
1015	NO₂	Nitrogen dioxide	²A₁	C_2v
1016	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1017	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1018	NSO	sulfinyl amidogen
1019	PO₂	Phosphorus dioxide	²A₁	C_2v
1020	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1021	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1022	SNO	Nitrogen oxide sulfide
1023	AsO₂	Aresenic dioxide	²A₁	C_2v
1024	O₃	Ozone	¹A₁	C_s
1025	O₃^-	Ozone anion	²B₁	C_2v
1026	O₃^-	Ozone anion		C_s
1027	O₃⁺	Ozone cation	²A₁	C_2v
1028	SO₂	Sulfur dioxide	¹A₁	C_2v
1029	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1030	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1031	SSO	Disulfur monoxide	¹A^'	C_s
1032	S₃	Sulfur trimer	¹A₁	C_2v
1033	S₃	Sulfur trimer
1034	S₃^-	Sulfur trimer anion	²B₁	C_2v
1035	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1036	SeO₂	Selenium dioxide	¹A₁	C_2v
1037	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1038	HCCO	ketenyl radical	²Π	C_∞v
1039	HCCO	ketenyl radical	²A^"	C_s
1040	HCNO	fulminic acid	¹Σ	C_∞v
1041	HCNO	fulminic acid	¹A^'	C_s
1042	HNCO	Isocyanic acid	¹A^'	C_s
1043	HOCN	cyanic acid	¹A^'	C_s
1044	HNCS	Isothiocyanic acid
1045	HNCS	Isothiocyanic acid
1046	HSCN	thiocyanic acid	¹A^'	C_s
1047	HCO₂^-	formate anion	¹A₁	C_2v
1048	HNNO	nitrosoazane
1049	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1050	HNNO⁺	Nitrous oxide, N-protonated	¹Σ	C_∞v
1051	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1052	HCOO	formate neutral radical	²A^'	C_s
1053	HOCO	Hydrocarboxyl radical	¹A^'	cis
1054	HOCO	Hydrocarboxyl radical	¹A^'	trans
1055	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1056	HNO₂	Nitrous acid	¹A^'	C_s
1057	HNO₂⁺	nitrous acid cation	²A^'	C_s
1058	O₃H⁺	protonated ozone	¹A^'	C_s
1059	O₃H⁺	protonated ozone
1060	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1061	C₂H₂O	Oxirene	¹A₁	C_2v
1062	CH₂CO	Ketene	¹A₁	C_2v
1063	CH₂CO⁺	Ketene cation	²B₁	C_2v
1064	HCCOH	ethynol	¹A^'	C_s
1065	CH₂CS	Thioketene
1066	Be(OH)₂	Beryllium hydroxide
1067	Be(OH)₂	Beryllium hydroxide
1068	Be(OH)₂	Beryllium hydroxide
1069	Mg(OH)₂	Magnesium dihydroxide	¹A_g	C_2h
1070	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1071	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1072	NH₂NO	Nitrosamide	¹A	C₁
1073	NH₂NO	Nitrosamide
1074	CH₂O₂	Dioxirane	¹A₁	C_2v
1075	H₂COO	Dioxymethyl radical	²A^'	C_s
1076	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1077	HCOOH	Formic acid	¹A^'	C_s
1078	HCOOH	Formic acid
1079	H₂O₃	Hydrogen trioxide	¹A	C₂
1080	HSSSH	trisulfane	¹A	C₂
1081	HSSSH	trisulfane	¹A^'	C_s
1082	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1083	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1084	BH₃CO	Borane carbonyl	¹A₁	C_3v
1085	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1086	CH₂CHO	Vinyloxy radical	²A^"	C_s
1087	CH₂COH⁺	ketene, protonated
1088	CH₃CO	Acetyl radical	²A^'	C_s
1089	CH₃CO^-	Acetyl anion	¹A^'	C_s
1090	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1091	CH₂NOH	formaldoxime	¹A^'	C_s
1092	CH₃NO	nitrosomethane	¹A^'	C_s
1093	CHONH₂	formamide	¹A^'	Planar
1094	CNOH₃	1,2-oxaziridine	¹A	C₁
1095	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1096	CHSNH₂	thioformamide
1097	NHCHSH	Methanimidothioic acid
1098	CH₂OOH	CH2OOH radical	²A	C₁
1099	CH₃OO	methylperoxy radical	²A^"	C_s
1100	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1101	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1102	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1103	C₂H₄O⁺	ethylene oxide cation
1104	CH₂CHOH	ethenol	¹A^'	C_s
1105	CH₃CHO	Acetaldehyde	¹A^'	C_s
1106	CH₃CHO⁺	acetaldehyde cation
1107	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1108	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1109	C₂H₄S	Thiirane	¹A₁	C_2v
1110	CH₂CHSH	Ethenethiol
1111	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1112	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1113	NH₂CHOH⁺	Formamide, O-protonated
1114	CH₂(OH)₂	methanediol	¹A	C₂
1115	CH₃OOH	Methyl peroxide	¹A	C₁
1116	CH₃SSH	Hydrogen methyl disulfide
1117	HSCH₂SH	Methanedithiol
1118	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1119	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1120	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1121	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1122	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1123	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1124	CH₃OCH₂	methoxymethyl radical	²A	C₁
1125	NH₂CH₂OH	aminomethanol
1126	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1127	CH₃CH₂SH	ethanethiol	¹A	C₁
1128	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1129	CH₃SCH₃⁺	dimethyl sulfide cation
1130	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1131	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1132	CuF₂	Copper difluoride	²Π_g	D_∞h
1133	CuF₂	Copper difluoride
1134	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1135	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1136	FCN	Cyanogen fluoride	¹Σ	C_∞v
1137	ClCN	chlorocyanogen	¹Σ	C_∞v
1138	BrCN	Cyanogen bromide	¹Σ	C_∞v
1139	FBO	Boron monofluoride monoxide
1140	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1141	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1142	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1143	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1144	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1145	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1146	BeBr₂	Beryllium bromide
1147	CaBr₂	Calcium dibromide
1148	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1149	FCO	Carbonyl fluoride	²A^'	C_s
1150	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1151	ClCO	carbonyl monochloride	²A^'	C_s
1152	ClCO	carbonyl monochloride	²Σ	C_∞v
1153	BF₂	Boron difluoride radical	²A₁	C_2v
1154	FNO	Nitrosyl fluoride	¹A^'	C_s
1155	ClNO	Nitrosyl chloride	¹A^'	C_s
1156	FNS	Thionitrosyl fluoride	¹A^'	C_s
1157	FSN	Thiazyl fluoride	¹A^'	C_s
1158	OPCl	Phosphorus oxychloride
1159	BrNO	Nitrosyl bromide	¹A^'	C_s
1160	CF₂	Difluoromethylene	¹A₁	D_∞h
1161	CF₂	Difluoromethylene	³B₁	C_2v
1162	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1163	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1164	CFCl	chlorofluoromethylene	¹A^'	C_s
1165	SiF₂	Silicon difluoride	¹A₁	C_2v
1166	SiF₂	Silicon difluoride	³B₁	C_2v
1167	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1168	CCl₂	dichloromethylene	¹A₁	C_2v
1169	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1170	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1171	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1172	GeF₂	Germanium difluoride	¹A₁	C_2v
1173	GeCl₂	Germanium dichloride	¹A₁	C_2v
1174	CBr₂	dibromomethylene	¹A₁	C_2v
1175	CBr₂	dibromomethylene	³B₁	C_2v
1176	FOO	Dioxygen monofluoride radical	²A^"	C_s
1177	FOO⁺	Fluorine dioxide cation
1178	ClOO	chloroperoxy radical	²A^"	C_s
1179	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1180	OClO	Chlorine dioxide	²B₁	D_∞h
1181	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1182	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1183	ClSO	Sulfur chloride oxide	²A^"	C_s
1184	ClS₂	Sulfur chloride	²A^"	C_s
1185	BrOO	Bromine dioxide
1186	OBrO	Bromine dioxide radical	²B₁	C_2v
1187	NF₂	Difluoroamino radical	²B₁	C_2v
1188	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1189	PF₂	Phosphorus difluoride
1190	PF₂⁺	Phosphorus difluoride cation
1191	FClO	chlorosyl fluoride	¹A^'	C_s
1192	F₂O	Difluorine monoxide	¹A₁	C_2v
1193	ClOF	Chlorine hypofluorite	¹A^'	C_s
1194	SF₂	sulfur difluoride	¹A₁	C_2v
1195	SF₂^-	sulfur difluoride anion	²A^'	C_s
1196	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1197	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1198	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1199	SCl₂	Sulfur dichloride	¹A₁	C_2v
1200	SeF₂	Selenium difluoride
1201	BrOCl	Bromine hypochlorite	¹A^'	C_s
1202	SeCl₂	Selenium Dichloride
1203	SBr₂	Sulfur dibromide
1204	SeBr₂	Selenium dibromide
1205	BrOBr	Bromine oxide	¹A₁	C_2v
1206	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1207	F₃^-	trifluoride anion	¹Σ	C_∞v
1208	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1209	Br₃^-	tribromide anion
1210	SFCl	Sulfur chloride fluoride
1211	HCCF	Fluoroacetylene	¹Σ	C_∞v
1212	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1213	HCCCl	Chloroacetylene	¹Σ	C_∞v
1214	HCCBr	bromoacetylene	¹Σ	C_∞v
1215	HFCO	formyl fluoride	¹A^'	C_s
1216	HFCO⁺	formyl fluoride cation	²A^'	C_s
1217	COHCl	Formyl chloride	¹A^'	C_s
1218	COHBr	Formyl bromide	¹A^'	C_s
1219	BHF₂	Difluoroborane	¹A₁	C_2v
1220	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1221	CHCl₂	dichloromethyl radical	²B₁	C_2v
1222	CHCl₂	dichloromethyl radical	²A^'	C_s
1223	CHF₂	difluoromethyl radical	²A	C_s
1224	CHF₂⁺	difluoromethyl cation
1225	CHFCl	Chlorofluoromethyl radical
1226	CHFCl⁺	Chlorofluoromethyl cation
1227	CHCl₂⁺	dichloromethyl cation
1228	CHBr₂	dibromomethyl radical
1229	HOClO	Chlorous acid	¹A	C₁
1230	HOClO	Chlorous acid	¹A^'	C_s
1231	NHF₂	difluoramine
1232	NHCl₂	dichloroamine
1233	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1234	CH₂FCl	fluorochloromethane	¹A^'	C_s
1235	SiH₂F₂	difluorosilane
1236	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1237	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1238	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1239	CH₂Br₂	dibromomethane	¹A₁	C_2v
1240	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1241	CH₃MgBr	Methyl Magnesium Bromide
1242	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1243	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1244	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1245	C₂H₃Br	vinyl bromide	¹A^'	C_s
1246	CH₂FOH	fluoromethanol
1247	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1248	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1249	CHClCH₃	1-chloroethyl radical	²A	C₁
1250	C₂H₅F	fluoroethane	¹A^'	C_s
1251	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1252	CH₃SiFH₂	fluoromethylsilane
1253	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1254	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1255	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1256	C₄	Carbon tetramer	³Σ_g	D_∞h
1257	C₄	Carbon tetramer
1258	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1259	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1260	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1261	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1262	C₄H₄	cyclobutadiene	¹A_g	D_2h
1263	C₄H₄	cyclobutadiene	¹A_1g	D_4h
1264	C₄H₄	Tetrahedrane
1265	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1266	C₄H₆	1-Methylcyclopropene	¹A	C₁
1267	C₄H₆	Cyclobutene	¹A₁	C_2v
1268	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1269	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1270	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1271	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1272	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1273	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1274	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1275	C₄H₈	methylcyclopropane	¹A^'	C_s
1276	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1277	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1278	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1279	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1280	B(CH₃)₃	trimethylborane
1281	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1282	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1283	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1284	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1285	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1286	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1287	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1288	Li₃N	trilithium nitride	¹A^'	D_3h
1289	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1290	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1291	P₄	Phosphorus tetramer	¹A₁	T_d
1292	As₄	Arsenic tetramer	¹A₁	T_d
1293	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1294	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1295	H₂CNCN	cyanamide, methylene
1296	HNCCNH	Ethenediimine
1297	C₃H₃N	acrylonitrile	¹A^'	C_s
1298	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1299	CH₃N₃	methyl azide	¹A^'	C_s
1300	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1301	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1302	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1303	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1304	CH₅N₃	Guanidine	¹A	C₁
1305	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1306	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1307	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A	C₂
1308	H₂NCHCHNH₂	diaminoethylene
1309	H₂NCHCHNH₂	diaminoethylene
1310	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1311	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1312	CH₇N₃	triaminomethane
1313	C₃H₇N	Azetidine
1314	C₄H₈	cyclobutane	¹A₁	D_2d
1315	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1316	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1317	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1318	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1319	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1320	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1321	N(SiH₃)₃	trisilylamine
1322	(CH₃)₃NH⁺	protonated trimethyl amine
1323	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1324	Li₂O₂	dilithium dioxide
1325	Na₂O₂	disodium dioxide
1326	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1327	C₃O	Tricarbon monoxide	³A^'	C_s
1328	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1329	ONNO	NO dimer	¹A_g	trans C2H
1330	ONNO	NO dimer	¹A₁	cis C2V
1331	ONNO	NO dimer	¹A	C₂
1332	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1333	CO₃	Carbon trioxide	¹A₁	C_2v
1334	CO₃^--	carbonate	¹A₁^'	D_3h
1335	CS₃^--	Carbonotrithioate
1336	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1337	NO₃^-	nitrate anion	¹A₁^'	D_3h
1338	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1339	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1340	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1341	SO₃^--	Sulfate dianion
1342	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1343	SeO₃	selenium trioxide	¹A₁^'	D_3h
1344	SeO₃	selenium trioxide	¹A₁	C_2v
1345	S₄	Sulfur tetramer
1346	S₄	Sulfur tetramer
1347	S₄	Sulfur tetramer
1348	HCO₃^-	bicarbonate anion	¹A^'	C_s
1349	HNO₃	Nitric acid	¹A^'	C_s
1350	HSO₃	Hydroxysulfonyl radical	²A	C₁
1351	NH₂NO₂	nitramide	¹A₁	C_2v
1352	NH₂NO₂	nitramide	¹A^'	C_s
1353	C₂H₂CO	cyclopropenone
1354	C₃H₂O	Propadienal
1355	C₃H₂O	Propadienal
1356	HCCCHO	2-propynal
1357	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1358	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1359	H₂CO₃	Carbonic acid	¹A₁	C_2v
1360	H₂CS₃	thiocarbonic acid
1361	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1362	H₂SO₃	Sulfurous acid	¹A^'	C_s
1363	H₂SO₃	Sulfurous acid	¹A^'	C_s
1364	C₂H₃NO	Nitrosoethylene
1365	CH₃NCO	methylisocyante
1366	HOCH₂CN	cyanomethanol
1367	HOCH₂CN	cyanomethanol
1368	CH₃COO^-	acetate anion	¹A^'	eclipsed
1369	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1370	CH₃NO₂	Methane, nitro-
1371	CH₃ONO	Methyl nitrite	¹A^'	C₁
1372	NH₂COOH	Carbamic acid	¹A^'	C_s
1373	NH₂COOH	Carbamic acid	¹A	C₁
1374	H₃BO₃	Boric acid	¹A^'	C_3h
1375	H₃AlO₃	Aluminum hydroxide
1376	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1377	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1378	C₃H₄O	allenol	¹A^'	C_s
1379	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1380	CH₂CHCHO	Acrolein	¹A^'	C_s
1381	CH₂CHCHO	Acrolein
1382	NH₂CONH₂	Urea	¹A	C₂
1383	NH₂CONH₂	Urea	¹A₁	C_2v
1384	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1385	NH₂CSNH₂	Thiourea	¹A	C₂
1386	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1387	CH₃COOH	Acetic acid	¹A^'	C_s
1388	CH₃OCHO	methyl formate	¹A^'	C_s
1389	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1390	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1391	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1392	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1393	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1394	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1395	HOCH₂OOH	hydroxy methyl peroxide	¹A	C₁
1396	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1397	CH₂C(OH)NH₂	1-amino vinyl alchohol
1398	CH₃C(OH)=NH	Ethaninidic acid
1399	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1400	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1401	CH₃CONH₂	Acetamide	¹A^'	C₁
1402	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1403	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1404	CH₃CSNH₂	Ethanethioamide
1405	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1406	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1407	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1408	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1409	C₃H₅OH	Cyclopropanol	¹A	C₁
1410	C₃H₆O	2-Propen-1-ol	¹A	C₁
1411	C₃H₆O	2-Propen-1-ol	¹A^'	C_s
1412	C₃H₆O	Acetone enol	¹A^'	C_s
1413	C₃H₆O	Oxetane	¹A₁	C_2v
1414	C₃H₆O	Oxetane	¹A^'	C_s
1415	CH₃CH₂CHO	Propanal	¹A^'	C_s
1416	CH₃COCH₃	Acetone	¹A	C₂
1417	CH₃COCH₃	Acetone	³A^"	C_s
1418	CH₃COCH₃^-	acetone anion	²A^'	C_s
1419	C₃H₆S	Thietane	¹A^'	C_s
1420	C₃H₆S	Thiirane, methyl-	¹A	C₁
1421	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1422	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1423	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1424	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1425	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1426	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1427	CH₃COHCH₃⁺	acetone, protonated
1428	HOCH₂CH₂NH₂	monoethanolamine	¹A^'	C_s
1429	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH out
1430	C₃H₇OH	1-Propanol	¹A^'	C_s
1431	C₃H₇OH	1-Propanol
1432	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1433	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1434	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1435	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1436	Li₂F₂	Lithium fluoride dimer
1437	Na₂F₂	Sodium Fluoride Dimer
1438	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1439	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1440	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1441	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1442	FNO₂	Nitryl fluoride	¹A₁	C_2v
1443	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1444	ClNO₂	Nitryl chloride	¹A₁	C_2v
1445	ClONO	chlorine nitrite	¹A^'	CS cis
1446	BrONO	Bromine nitrite	¹A^'	CS trans
1447	BrONO	Bromine nitrite	¹A^'	CS cis
1448	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1449	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1450	CF₂O	Carbonic difluoride	¹A₁	C_2v
1451	CF₂O⁺	Carbonic difluoride cation
1452	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1453	CCl₂O	Phosgene	¹A₁	C_2v
1454	Cl₂CS	Thiophosgene	¹A₁	C_2v
1455	COBr₂	Carbonic dibromide	¹A₁	C_2v
1456	BF₃	Borane, trifluoro-	¹A^'	D_3h
1457	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1458	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1459	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1460	BF₃⁺	boron trifluoride cation
1461	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1462	BClF₂	Chlorodifluoroborane
1463	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1464	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1465	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1466	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1467	BCl₃⁺	Boron Trichloride cation
1468	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1469	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1470	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1471	BBr₃	Boron tribromide	¹A₁^'	D_3h
1472	AlBr₃	Aluminum Bromide
1473	ClO₃	Chlorine trioxide
1474	ClO₃^-	chlorate anion	¹A₁	C_3v
1475	BrO₃^-	Bromate anion
1476	CF₃	Trifluoromethyl radical	²A₁	C_3v
1477	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1478	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1479	CF₂Cl	difluorochloromethyl radical
1480	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1481	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1482	CFCl₂	dichlorofluoromethyl radical
1483	CCl₃	Trichloromethyl radical	²A₁	C₃
1484	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1485	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1486	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1487	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1488	CBr₃	tribromomethyl radical
1489	FOOF	Perfluoroperoxide	¹A	C₂
1490	ClO₂F	Chloryl fluoride	¹A^'	C_s
1491	F₂SO	Thionyl Fluoride	¹A^'	C_s
1492	ClOOCl	Dichlorine dioxide	¹A	C₂
1493	FSSF	Difluorodisulfane	¹A	C₂
1494	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1495	SOCl₂	thionyl chloride	¹A^'	C_s
1496	SSCl₂	Thiothionyl chloride
1497	SeOCl₂	selenium oxychloride	¹A^'	C_s
1498	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1499	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1500	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1501	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1502	NCl₃	nitrogen trichloride	¹A₁	C_3v
1503	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1504	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1505	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1506	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1507	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1508	AsBr₃	Arsenic tribromide
1509	ClSSCl	Disulfur dichloride	¹A	C₂
1510	SF₃	Sulfur trifluoride	²A^'	C_s
1511	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1512	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1513	BrF₃	Bromine trifluoride	¹A₁	C_2v
1514	HClO₃	Chloric Acid	¹A^'	C_s
1515	HClO₃	Chloric Acid	¹A	C₁
1516	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1517	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1518	SiHF₃	trifluorosilane
1519	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1520	CDCl₃	trichloromethane-d	¹A₁	C_3v
1521	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1522	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1523	CHFClBr	fluorochlorobromomethane	¹A	C₁
1524	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1525	CHBr₂F	dibromofluoromethane
1526	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1527	CHBr₃	bromoform	¹A₁	C_3v
1528	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1529	AsF₃H⁺	Arsenic trifluoride, protonated
1530	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1531	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1532	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1533	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1534	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1535	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1536	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1537	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1538	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1539	C₂H₂Br₂	1,1-dibromoethene
1540	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1541	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1542	CH₂FCHO	Fluoroacetaldehyde
1543	CH₃COF	Acetyl fluoride	¹A^'	NULL
1544	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1545	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1546	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1547	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1548	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1549	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1550	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1551	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1552	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1553	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1554	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1555	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1556	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1557	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1558	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1559	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1560	CH₂CHCH₂F	Allyl Fluoride
1561	CH₂CHCH₂F	Allyl Fluoride
1562	CH₃CHCHF	trans-1-Fluoro-1-propene
1563	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1564	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1565	CH₂FCH₂OH	2-fluoroethanol
1566	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1567	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1568	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1569	CH₂FCH₂CH₃	1-Fluoropropane
1570	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1571	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1572	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1573	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1574	C₃H₉O⁺	trimethyl oxonium cation
1575	B₅H₉	pentaborane9
1576	C₅H₄	pentatetraene
1577	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1578	C₅H₆	Propellane	¹A₁	D_3h
1579	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1580	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1581	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1582	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1583	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1584	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1585	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1586	C₅H₈	1,4-Pentadiene	¹A	C₂
1587	C₅H₈	2,3-Pentadiene	¹A	C₁
1588	C₅H₈	Bicyclo[1.1.1]pentane
1589	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1590	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1591	CH₃CCCH₂CH₃	2-Pentyne
1592	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1593	C₅H₁₀	Cyclopentane	¹A	C₁
1594	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1595	C₅H₁₂	Pentane	¹A₁	C_2v
1596	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1597	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1598	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1599	C₃H₂N₂	Malononitrile	¹A₁	C_s
1600	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1601	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1602	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1603	C₂H₃N₃	1H-1,2,4-Triazole	¹A^'	C₁
1604	C₄H₄N	pyrrolide radical	²A₂	C_2v
1605	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1606	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1607	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1608	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1609	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1610	C₄H₅N	2H-pyrrole	¹A^'	C_s
1611	C₄H₅N	3H-pyrrole	¹A^'	C_s
1612	C₄H₅N	Pyrrole	¹A₁	C_2v
1613	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1614	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1615	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1616	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1617	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1618	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1619	C₅H₈	Spiropentane	¹A₁	D_2d
1620	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1621	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1622	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1623	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1624	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1625	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1626	B₂O₃	diboron trioxide
1627	B₂O₃	diboron trioxide
1628	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1629	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1630	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1631	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1632	PO₄^---	phosphate	¹A₁	T_d
1633	SO₄^--	sulfate	¹A₁	T_d
1634	HOONO₂	peroxy nitric acid	¹A	C₁
1635	HSO₄^-	bisulfate anion	¹A^'	C_s
1636	C₂H₂N₂S	1,3,4-Thiadiazole
1637	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1638	CHOCOOH	oxo acetic acid	¹A^'	C_s
1639	CHOOCHO	diformyl ether
1640	CHOOCHO	diformyl ether
1641	H₂SO₄	Sulfuric acid	¹A	C₁
1642	H₂SeO₄	Selenic acid	¹A	C₂
1643	C₃H₃NO	Isoxazole	¹A^'	C_s
1644	C₃H₃NO	Oxazole	¹A^'	C_s
1645	C₃H₃NS	Thiazole
1646	CH₃C(O)OO	acetyl peroxy radical	¹A^'	C_s
1647	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1648	H₃PO₄	Phosphoric Acid	¹A	C₃
1649	C₄H₄O⁺	Furan cation	¹A₁	C₂
1650	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1651	C₄H₄S	Thiophene	¹A₁	C_2v
1652	C₄H₄Se	selenophene
1653	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1654	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1655	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1656	C₃H₄O₂	propanedial	¹A	C₁
1657	C₃H₄O₂	propenalol	¹A^'	C_s
1658	HOCHCCHOH	allenediol	¹A	C₂
1659	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1660	C₂H₄O₃	trioxolane124	¹A	C₂
1661	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1662	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1663	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1664	H₂NCH₂COOH	Glycine	¹A^'	C_s
1665	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1666	C₄H₆O	cis-2-butenal	¹A	C_s
1667	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1668	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1669	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1670	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1671	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1672	CH₂CHSCHCH₂	Divinyl sulfide
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	C₄H₈O	Cyclobutanol	¹A^'	C₁
1682	C₄H₈O	Furan, tetrahydro-	¹A	C₂
1683	C₄H₈O	Furan, tetrahydro-
1684	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1685	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1686	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1687	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1688	C₄H₁₀O	1-Butanol	¹A^'	C_s
1689	C₄H₁₀O	1-Butanol	¹A	C₁
1690	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1691	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1692	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1693	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1694	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1695	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1696	C₄H₉SH	1-Butanethiol
1697	FNO₃	Fluorine nitrate	¹A^'	C_s
1698	ClONO₂	Chlorine nitrate	¹A^'	C_s
1699	BrONO₂	Bromine nitrate	¹A^'	C_s
1700	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1701	ClO₄^-	perchlorate anion	¹A₁	T_d
1702	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1703	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1704	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1705	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1706	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1707	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1708	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1709	CF₄	Carbon tetrafluoride	¹A₁	T_d
1710	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1711	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1712	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1713	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1714	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1715	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1716	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1717	CCl₄⁺	Carbon tetrachloride cation	²T₁	T_d
1718	CCl₄⁺	Carbon tetrachloride cation	²B₁	C_2v
1719	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1720	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1721	CBrCl₂F	bromodichlorofluoromethane
1722	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1723	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1724	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1725	CBr₂ClF	dibromochlorofluoromethane
1726	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1727	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1728	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1729	CBr₄	Carbon tetrabromide	¹A₁	T_d
1730	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1731	GeBr₄	Germanium tetrabromide
1732	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1733	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1734	SeF₄	Selenium tetrafluoride
1735	SCl₄	Sulfur tetrachloride
1736	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1737	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1738	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1739	CHBrCF₂	1-Bromo-2,2-difluoroethylene	¹A^'	C_s
1740	HClO₄	perchloric acid	¹A	C_s
1741	HSO₃F	Fluorosulfonic acid	¹A	C₁
1742	CF₃OH	trifluoromethanol	¹A^'	C_s
1743	CH₂ClCCCl	1,3-dichloropropyne
1744	CHClCCHCl	1,3-dichloroallene
1745	CHCl₂CCH	3,3-dichloropropyne
1746	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1747	CHCl₂CHO	dichloroacetaldehyde
1748	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1749	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1750	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1751	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1752	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1753	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	¹A^'	C_s
1754	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1755	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1756	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1757	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1758	NH₃BCl₃	Amminetrichloroboron
1759	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1760	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1761	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1762	CH₂FCH₂CH₂F	1,3-difluoropropane
1763	CH₂FCH₂CH₂F	1,3-difluoropropane
1764	CH₂FCH₂CH₂F	1,3-difluoropropane
1765	CH₂ClCH₂CH₂Cl	1,3-dichloropropane
1766	CH₂ClCH₂CH₂Cl	1,3-dichloropropane
1767	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1768	SiCl₂(CH₃)₂	dichlorodimethylsilane	¹A₁	C_2v
1769	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1770	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1771	C₄H₉F	1-fluorobutane
1772	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1773	C₂H₂N₂O	Furazan
1774	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1775	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1776	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1777	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1778	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1779	C₆H₄	Benzyne	¹A₁	C_2v
1780	C₆H₅	phenyl	²A₁	C_2v
1781	C₆H₅^-	phenyl anion	¹A₁	C_2v
1782	C₆H₆	Prismane
1783	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1784	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1785	C₆H₆	Benzene	¹A_1g	D_6h
1786	C₆H₆	Benzvalene	¹A₁	C_2v
1787	C₆H₆	Dewar Benzene
1788	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1789	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1790	C₆H₆⁺	Benzene cation
1791	C₆H₆⁺	Benzene cation	²B_1g	D_2h
1792	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1793	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1794	C₆H₈	1,3-Cyclohexadiene	¹A	C₂
1795	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1796	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1797	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1798	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1799	C₆H₁₀	3-Hexyne	¹A	C₂
1800	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1801	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1802	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1803	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1804	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1805	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1806	C₆H₁₂	2,3-dimethyl-but-2-ene	¹A	C₁
1807	C₆H₁₂	3-methylenepentane	¹A	C₁
1808	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1809	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1810	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1811	C₆H₁₂	Cyclohexane	¹A	twist boat
1812	C₆H₁₂	hex-1-ene	¹A^'	C_s
1813	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1814	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1815	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1816	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1817	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1818	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1819	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1820	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1821	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1822	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1823	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1824	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1825	C₄H₄N₂	Succinonitrile
1826	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1827	C₅H₅N	E-2,4-pentadienenitrile
1828	C₅H₅N	Pyridine	¹A₁	C_2v
1829	B₃N₃H₆	borazine	¹A₁^'	D_3h
1830	C₆H₆	Fulvene	¹A₁	C_2v
1831	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1832	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1833	Li₂CO₃	Lithium Carbonate	¹A₁	C_2v
1834	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1835	C₂O₄^--	oxalate anion	¹A_g	D_2h
1836	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1837	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1838	C₃H₂O₃	vinylene carbonate
1839	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1840	C₄H₄O₂	2(5H)-Furanone
1841	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1842	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1843	C₂H₄N₂S₂	Ethanedithioamide	¹A	C₂
1844	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1845	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1846	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1847	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1848	C₅H₆O	2H-Pyran
1849	C₅H₆O	3-Methylfuran	¹A^'	C_s
1850	C₅H₆O	Pentadienal
1851	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1852	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1853	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1854	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1855	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1856	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1857	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1858	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1859	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1860	C₃H₇ONO	Propyl nitrite	¹A	C₁
1861	C₅H₈O	Cyclopentanone	¹A	C₂
1862	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1863	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1864	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1865	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1866	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1867	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1868	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1869	C₅H₁₀O	2-Pentanone	¹A^'	C_s
1870	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1871	C₅H₁₂O	3-Pentanol	¹A	C₁
1872	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1873	C₅H₁₂S	2-Butanethiol, 2-methyl-	¹A	C₁
1874	C₄F₂	difluorobutadiyne
1875	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1876	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1877	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
1878	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1879	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1880	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1881	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
1882	C₂ClF₃	Ethene, chlorotrifluoro-
1883	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1884	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1885	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1886	C₂FCl₃	fluorotrichloroethene
1887	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1888	C₂Br₄	tetrabromoethene
1889	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1890	SiF₅^-	silicon pentafluoride anion
1891	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1892	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1893	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1894	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1895	SF₅	Sulfur pentafluoride	²A₁	C_4v
1896	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1897	BrF₅	bromine pentafluoride	¹A₁	C_4v
1898	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1899	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1900	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1901	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1902	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1903	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1904	CHF₂CHF₂	1,1,2,2-tetrafluoroethane
1905	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1906	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1907	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1908	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1909	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1910	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1911	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1912	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1913	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1914	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	¹A	C₂
1915	C₄H₈O₂	Butanoic acid	¹A	C₁
1916	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1917	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1918	C₇H₈	cycloheptatriene
1919	C₇H₈	Norbornadiene	¹A₁	C_2v
1920	C₇H₈	Quadricyclane
1921	C₇H₁₄	cycloheptane	¹A	C₂
1922	C₇H₁₆	2-methylhexane	¹A	C₁
1923	C₇H₁₆	3-methylhexane	¹A	C₁
1924	C₇H₁₆	heptane	¹A₁	C_2v
1925	CH(CN)₃	tricyanomethane
1926	HN=C=C(CN)₂	Dicyanoketenimine
1927	C₆H₇N	2-Methylpyridine	¹A^'	C_s
1928	C₆H₁₅N	triethylamine	¹A	C₃
1929	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
1930	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1931	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1932	C₅H₄O₂	furfural	¹A^'	OCCO cis
1933	C₅H₄O₂	furfural	¹A^'	OCCO trans
1934	C₆H₅O	phenoxy radical	²B₁	C_2v
1935	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1936	C₆H₅SH	Benzenethiol
1937	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1938	C₅H₈O₂	Acetylacetone	¹A	C₂
1939	C₇H₁₀	Norbornene
1940	CH(C₂H₃)₃	trivinyl methane
1941	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1942	C₆H₁₂O	hexanal	¹A^'	C_s
1943	C₆H₁₂O	Oxepane
1944	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1945	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1946	F₂CCCF₂	tetrafluoroallene
1947	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1948	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1949	CF₃COCl	trifluoroacetyl chloride	¹A^'	C_s
1950	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1951	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1952	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1953	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1954	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1955	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1956	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	¹A	C₁
1957	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	¹A^'	C_s
1958	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-
1959	CCl₃CHCl₂	pentachloroethane
1960	C₈H₆	Calicene	¹A₁	C_2v
1961	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1962	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1963	CH₃C₆H₄CH₃	paraxylene	¹A_g	C_2h
1964	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1965	C₈H₁₆	cyclooctane	¹A₁	D_4d
1966	C₈H₁₆	cyclooctane
1967	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1968	C₈H₁₈	Octane	¹A_G	C_2h
1969	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1970	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1971	C₄O₄^--	squarate dianion
1972	S₄N₄	Tetrasulfur tetranitride
1973	S₈	Octasulfur	¹A₁	D_4d
1974	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1975	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1976	C₅H₉NO₂	Proline	¹A	C₁
1977	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1978	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1979	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1980	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1981	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1982	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane
1983	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	¹A^'	C_s
1984	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1985	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane
1986	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1987	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1988	C₆H₄F₂	metadifluorobenzene	¹A₁	C_2v
1989	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1990	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1991	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1992	C₆H₄Cl₂	1,4-dichlorobenzene
1993	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1994	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1995	C₉H₂₀	Nonane	¹A₁	C_2v
1996	C(CN)₄	tetracyanomethane	¹A₁	T_d
1997	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1998	CH₃COC₆H₅	acetophenone	¹A	C₁
1999	CH₃COC₆H₅	acetophenone	¹A^'	C_s
2000	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2001	C₃F₆	hexafluoropropene
2002	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2003	C₈H₁₈O	1-Octanol
2004	C₁₀H₈	naphthalene	¹A_g	D_2h
2005	C₁₀H₁₀	bullvalene
2006	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2007	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
2008	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2009	C₄F₆	perfluorobutadiene	¹A	C₂
2010	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2011	C₃F₈	perfluoropropane	¹A₁	C_2v
2012	Fe(CO)₅	Iron pentacarbonyl	¹A₁	C_4v
2013	Fe(CO)₅	Iron pentacarbonyl	¹A₁^'	D_3h
2014	Fe(C₅H₅)₂	ferrocene	¹A₁^'	D_5h
2015	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2016	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2017	C₁₂H₈	biphenylene	¹A_g	D_2h
2018	C₁₂H₁₀	biphenyl	¹A	D₂
2019	C₁₂H₁₀	Heptalene	¹A	C₂
2020	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2021	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2022	S₂F₁₀	disulphur decafluoride
2023	C₁₃H₁₀	Fluorene
2024	C₁₄H₁₄	Bibenzyl	¹A	C₂
2025	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2026	C₆H₅COC₆H₅	benzophenone	¹A₁	C_2v
2027	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2028	C₁₈H₁₂	Tetracene
2029	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2030	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2031	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	Li	Lithium atom	li
7	Li⁺	Lithium atom cation	li+
8	Na	Sodium atom	na
9	Na^-	Sodium atom anion	na-
10	Na⁺	Sodium atom cation	na+
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	KH	Potassium hydride	kh
18	KH⁺	Potassium hydrogen cation	kh+
19	Be	Beryllium atom	be
20	Be^-	Beryllium atom anion	be-
21	Be⁺	Beryllium atom cation	be+
22	Mg	Magnesium atom	mg
23	Mg^-	Magnesium atom anion	mg-
24	Mg⁺	Magnesium atom cation	mg+
25	Ca	Calcium atom	ca
26	Ca^-	Calcium atom anion	ca-
27	Ca⁺	Calcium atom cation	ca+
28	Zn	Zinc atom	zn
29	Zn^-	Zinc atom anion	zn-
30	Zn⁺	Zinc atom cation	zn+
31	CaH⁺	Calcium monohydride cation	cah+
32	B	Boron atom	b
33	B^-	Boron atom anion	b-
34	B⁺	Boron atom cation	b+
35	Al	Aluminum atom	al
36	Sc	Scandium atom	sc
37	Sc⁺	Scandium cation	sc+
38	C^-	Carbon atom anion	c-
39	C⁺	Carbon atom cation	c+
40	Si	Silicon atom	si
41	Si⁺	Silicon atom cation	si+
42	Ti	Titanium atom	ti
43	Ti^-	Titanium atom anion	ti-
44	Ti⁺	Titanium atom cation	ti+
45	Sn	Tin atom	sn
46	Sn⁺	Tin cation	sn+
47	CH₃	Methyl radical	ch3
48	SnH₄	Stannane	snh4
49	N^-	Nitrogen atom anion	n-
50	N⁺	Nitrogen atom cation	n+
51	P	Phosphorus atom	p
52	P^-	Phosphorus atom anion	p-
53	P⁺	Phosphorus atom cation	p+
54	V	Vanadium atom	v
55	Sb	Antimony atom	sb
56	SbH	Antimony monohydride	sbh
57	SbH₃	Stibine	sbh3
58	O^-	Oxygen atom anion	o-
59	O⁺	Oxygen atom cation	o+
60	Cr	Chromium atom	cr
61	Te	Tellurium atom	te
62	Te⁺	Tellurium atom cation	te+
63	TeH	Telluryl radical	teh
64	H₂Te	Hydrogen Telluride	h2te
65	Mn	Manganese atom	mn
66	I	Iodine atom	iodine
67	I^-	Iodine atom anion	iodine-
68	I⁺	Iodine atom cation	iodine+
69	HI	Hydrogen iodide	hi
70	HI⁺	Hydrogen iodide cation	hi+
71	H₂I⁺	Iodonium	h2i+
72	Ne^-	Neon atom anion	ne-
73	Ne⁺	Neon atom cation	ne+
74	Ar	Argon atom	ar
75	Ar^-	Argon atom anion	ar-
76	Ar⁺	Argon atom cation	ar+
77	Fe	Iron atom	fe
78	Xe	Xenon atom	xe
79	XeH⁺	Xenon, protonated	xeh+
80	Co	Cobalt atom	cobalt
81	LiK	Lithium Potassium	lik
82	NaK	Sodium Potassium	nak
83	NaK⁺	Sodium Potassium diatomic cation	nak+
84	K₂	Potassium diatomic	k2
85	C₂H₂	Acetylene	c2h2
86	C₂H₄	Ethylene	c2h4
87	AlP	Aluminum monophosphide	alp
88	SbN	Antimony nitride	sbn
89	NH₃NH₃	Ammonia Dimer	nh3nh3
90	KO	Potassium monoxide	ko
91	KO⁺	Potassium monoxide cation	ko+
92	O₂	Oxygen diatomic	o2
93	O₂^--	dioxygen dianion	o2--
94	TeO	Tellurium monoxide	teo
95	Te₂	Tellurium diatomic	te2
96	KOH	Potassium hydroxide	koh
97	H₂CO	Formaldehyde	h2co
98	KF	Potassium Fluoride	kf
99	KCl	Potassium Chloride	kcl
100	KBr	Potassium Bromide	kbr
101	LiI	Lithium Iodide	lii
102	NaI	Sodium Iodide	nai
103	KI	Potassium Iodide	ki
104	AlI	Aluminum monoiodide	ali
105	SbF	Antimony monofluoride	sbf
106	SbCl	Antimony monochloride	sbcl
107	IO	Iodine monoxide	io
108	IF	Iodine monofluoride	if
109	ICl	Iodine monochloride	icl
110	IBr	Iodine monobromide	ibr
111	I₂	Iodine diatomic	i2
112	I₂⁺	Iodine diatomic cation	i2+
113	HOI	Hypoiodous acid	hoi
114	CH₃I	methyl iodide	ch3i
115	SiH₃I	Silyl Iodide	sih3i
116	C₃H₆	Cyclopropane	c3h6
117	KCN	Potassium cyanide	kcn
118	CO₂	Carbon dioxide	co2
119	SCTe	Carbon sulfide Telluride	scte
120	TeO₂	Tellurium Dioxide	teo2
121	CS₂H⁺	Carbon disulfide, protonated	cs2h+
122	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
123	CH₃CH₂OH	Ethanol	etoh
124	CH₃OCH₃	Dimethyl ether	meome
125	H₂OCH₃OH	water methanol dimer	h2och3oh
126	ICN	Cyanogen iodide	icn
127	INO	Nitrosyl iodide	ino
128	I₃^-	triiodide	i3-
129	CH₂FI	fluoroiodomethane	ch2fi
130	CH₂ClI	chloroiodomethane	ch2cli
131	CH₂BrI	bromoiodomethane	ch2bri
132	CH₂I₂	Diiodomethane	ch2i2
133	C₂H₃I	Vinyl iodide	c2h3i
134	C₂H₅I	Ethyl iodide	c2h5i
135	XeF₂	Xenon difluoride	xef2
136	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
137	As(CH₃)₃	trimethyl arsine	tmas
138	K₂O₂	dipotassium dioxide	k2o2
139	TeO₃	Tellurium trioxide	teo3
140	C₃H₄O	Methylketene	c6004440
141	C₃H₆O	Propylene oxide	prox
142	CH₃CHSHCH₃	2-Propanethiol	isoprsh
143	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
144	SbF₃	Antimony Trifluoride	sbf3
145	SbCl₃	Antimony Trichloride	sbcl3
146	NI₃	Nitrogen triiodide	ni3
147	PI₃	Phosphorus triiodide	pi3
148	IF₃	iodone trifluoride	if3
149	CHCl₃	Chloroform	chcl3
150	CHF₂I	difluoroiodomethane	chf2i
151	CHFClI	fluorochloroiodomethane	chfcli
152	CHCl₂I	dichloroiodomethane	chcl2i
153	CHI₃	Iodoform	chi3
154	CH₂CFCH₃	2-fluoropropene	2fpro
155	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
156	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
157	C₅H₅	cyclopentadienyl radical	c5h5
158	C₅H₆	1,3-Cyclopentadiene	c542927
159	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
160	C₅H₆	3-Penten-1-yne, (E)-	c2004695
161	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
162	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
163	C₅H₆	Cyclopropylacetylene	c6746947
164	C₅H₈	1-pentyne	a1pentyne
165	C₅H₈	Cyclopentene	c142290
166	C₅H₁₀	2-Butene, 2-methyl-	c513359
167	C₅H₁₀	2-Pentene, (E)-	c646048
168	C₅H₁₀	2-Pentene, (Z)-	c627203
169	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
170	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
171	C₅H₁₂	Butane, 2-methyl-	buta2
172	C₄H₅N	(E)-2-Butenenitrile	c627269
173	C₄H₅N	(Z)-2-Butenenitrile	c1190767
174	C₄H₅N	Cyclopropanecarbonitrile	c5500210
175	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
176	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
177	C₄H₉N	Cyclobutylamine	cbam
178	C₄H₉N	Pyrrolidine	pyrrolidine
179	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
180	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
181	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
182	C₄H₄O	Furan	furan
183	CH₂CHCONH₂	Acrylamide	c79061
184	CH₅N₃S	Hydrazinecarbothioamide	c79196
185	C₄H₆O	Cyclobutanone	cbutone
186	C₄H₆O	Furan, 2,3-dihydro-	furan23h
187	C₄H₆O	Furan, 2,5-dihydro-	furan25h
188	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
189	C₂H₆N₂O	Urea, methyl-	c598505
190	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
191	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
192	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
193	CHOCH₂CH₂CH₃	Butanal	butanal
194	C₃H₈O₂	1,3-Propanediol	c504632
195	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
196	C₃H₈O₂	Propylene glycol	c57556
197	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
198	C₄H₁₀O	Ethoxy ethane	etoet
199	C₄H₁₀O	Propane, 2-methoxy-	c598538
200	C₄H₁₀O⁺	1-Butanol cation	butanol1+
201	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
202	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
203	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
204	CCl₄	Carbon tetrachloride	ccl4
205	CF₃I	trifluoroiodomethane	cf3i
206	CCl₃I	trichloroiodomethane	ccl3i
207	CFClBrI	fluorochlorobromoiodomethane	cfclbri
208	CF₂I₂	difluorodiiodomethane	cf2i2
209	CCl₂I₂	dichlorodiiodomethane	ccl2i2
210	CBr₃I	tribromoiododmethane	cbr3i
211	CI₄	tetraiodomethane	ci4
212	SiI₄	silicon tetraiodide	sii4
213	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
214	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
215	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
216	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
217	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
218	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
219	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
220	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
221	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
222	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
223	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
224	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
225	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
226	XeF₄	Xenon tetrafluoride	xef4
227	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
228	C₆H₈	(E)-hexa-1,3,5-triene	c821078
229	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
230	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
231	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
232	C₆H₈	3-Methylenecyclopentene	c930267
233	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
234	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
235	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
236	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
237	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
238	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
239	C₆H₁₀	1-Hexyne	hexyne1
240	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
241	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
242	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
243	C₆H₁₀	2-Hexyne	c764352
244	C₆H₁₀	cyclohexene	cyclohexene
245	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
246	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
247	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
248	C₆H₁₂	(E)-2-Hexene	e2hexene
249	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
250	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
251	C₆H₁₂	(Z)-hex-2-ene	z2hexene
252	C₆H₁₂	Cyclopentane, methyl-	c96377
253	C₆H₁₂	Ethylcyclobutane	c4806615
254	C₆H₁₄	Hexane	hexane
255	CH₃N₅	5-Aminotetrazole	c4418615
256	C₄H₄N₂	1,3-Diazine	diazine13
257	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
258	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
259	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
260	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
261	C₅H₇N	(E)-2-Pentenenitrile	c26294984
262	C₅H₇N	(E)-3-Pentenenitrile	c16529661
263	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
264	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
265	C₅H₇N	Cyclobutanecarbonitrile	c4426113
266	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
267	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
268	C₅H₉N	Pentanenitrile	c110598
269	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
270	C₅H₁₁N	Cyclopentanamine	cypentam
271	C₅H₁₁N	Piperidine	piper
272	C₄H₁₂N₂	1,2-Butanediamine	c4426486
273	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
274	C₂H₃NO₃	Oxamic acid	oxamic
275	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
276	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
277	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
278	C₄H₅NO	3-Methylisoxazole	isox3m
279	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
280	C₄H₅NS	4-Methylthiazole	c693958
281	C₅H₆O	2-methylfuran	furan2m
282	C₅H₆S	Thiophene, 2-methyl-	c554143
283	C₅H₆S	Thiophene, 3-methyl-	c616444
284	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
285	C₄H₆O₂	Crotonic Acid	crot
286	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
287	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
288	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
289	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
290	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
291	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
292	C₄H₆OS	Vinyl sulfoxide	c1115157
293	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
294	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
295	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
296	C₄H₇NO	2-Pyrrolidinone	c616455
297	C₄H₇NO	Methacrylamide	c79390
298	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
299	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
300	CH₃CH(NH₂)COOH	Alanine	alanine
301	CH₃NHCH₂COOH	Sarcosine	sarcosine
302	NH₂CH₂CH₂COOH	β–alanine	betaalanine
303	NH₂COOC₂H₅	Urethane	urethane
304	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
305	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
306	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
307	NH₂CONHC₂H₅	Urea, ethyl-	c625525
308	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
309	C₄H₈O₂	1,4-Dioxane	dioxan14
310	C₄H₈OS	s-Ethyl thioacetate	c625605
311	C₃H₈O₃	1,2,3-Propanetriol	glycerin
312	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
313	C₄H₉NO	Butanamide	c541355
314	C₄H₉NO	Propanamide, 2-methyl-	c563837
315	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
316	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
317	C₅H₁₀O	Cyclopentanol	c96413
318	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
319	C₅H₁₀O	Pentanal	pal
320	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
321	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
322	C₅H₁₀S	Cyclopentanethiol	c1679078
323	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
324	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
325	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
326	C₄H₁₀O₂	1,3-Butanediol	budiol13
327	C₄H₁₀O₂	1,4-Butanediol	budiol14
328	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
329	C₄H₁₀OS	Diethyl sulfoxide	c70291
330	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
331	C₄H₁₁NO	Diethylhydroxylamine	c3710847
332	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
333	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
334	C₅H₁₂O	1-Pentanol	pentanol1
335	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
336	C₅H₁₂O	2-Pentanol	peol2
337	C₅H₁₂O	Butane, 1-methoxy-	meobu
338	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
339	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
340	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
341	C₅H₁₂S	1-Pentanethiol	c110667
342	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
343	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
344	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
345	C₅H₁₂S	Ethyl propyl sulfide	c4110503
346	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
347	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
348	SbCl₅	Antimony pentachloride	sbcl5
349	IF₅	pentafluoroiodine	if5
350	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
351	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
352	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
353	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
354	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
355	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
356	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
357	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
358	C₆H₅CH₂	benzyl radical	benzyl
359	C₆H₅CH₃	toluene	toluene
360	C₇H₁₂	Norbornane	nor
361	C₆H₅NH₂	aniline	aniline
362	C₆H₁₃N	2-Methylpiperidine	pip2m
363	C₆H₁₃N	cyclohexanamine	cham
364	C₅H₅NO	2(1H)-Pyridinone	c72762006
365	C₅H₅NO	2(3H)-Pyridinone	c9000048
366	C₅H₅NO	2(5H)-Pyridinone	c9000037
367	C₅H₅NO	2-Pyridinol	c109104
368	C₅H₅NO	3(2H)-Pyridinone	c9000004
369	C₅H₅NO	3(4H)-Pyridinone	c9000026
370	C₅H₅NO	3(6H)-Pyridinone	c9000015
371	C₅H₅NO	3-Pyridinol	c109002
372	C₅H₅NO	4(1H)-Pryidinone	c9000060
373	C₅H₅NO	4(3H)-Pryidinone	c9000059
374	C₅H₅NO	4-Pyridinol	c626642
375	C₆H₅OH	phenol	phenol
376	C₆H₆O	2,4-Cyclohexadienone	c24599573
377	C₄H₈O₂S	Sulfolane	sulfolane
378	C₆H₅F	Fluorobenzene	bzf
379	C₆H₅Cl	chlorobenzene	bzcl
380	C₆H₅Br	bromobenzene	bzbr
381	C₆H₅CCH	phenylacetylene	phac
382	C₈H₆	benzocyclobutadiene	bcbd
383	C₈H₆	Pentalene	pentalene
384	C₆H₅CHCH₂	Styrene	styrene
385	C₈H₈	cubane	cubane
386	CH₃C₆H₄CH₃	meta-xylene	mxylene
387	C₄H₄N₂O₂	Uracil	uracil
388	C₆H₅OCH₃	Anisole	anisole
389	C₆H₁₂O₂	Methyl pivalate	c598981
390	C₆H₁₂O₂	Hexanoic acid	hexa
391	IF₇	Iodine heptafluoride	if7
392	C₆H₄F₂	orthodifluorobenzene	odfb
393	C₉H₈	Indene	indene
394	C₉H₁₂	n-propyl benzene	prbz
395	C₅H₄N₄	purine	purine
396	C₈H₇N	Indole	indole
397	C₆H₅NO₂	Nitrobenzene	c6h5no2
398	C₆H₅COOH	benzoic acid	benzo
399	C₁₀H₈	Azulene	azu
400	C₁₀H₁₆	adamantane	adamantane
401	C₁₀H₂₂	Decane	decane
402	C₁₂H₈	Acenaphthylene	acenaph
403	C₁₄H₁₀	Anthracene	anth
404	C₁₄H₁₀	Phenanthrene	phenanthrene
405	C₁₆H₁₀	Pyrene	pyrene

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