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

List of which calculations are completed at B3LYPultrafine /6-311G*

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_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	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	K	Potassium atom	²S	K_h
18	Cu	Copper atom	²S	K_h
19	LiH	Lithium Hydride	¹Σ	C_∞v
20	LiH⁺	lithium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg⁺	Magnesium atom cation	²S	K_h
26	Ca	Calcium atom	¹S	K_h
27	Zn	Zinc atom	¹S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	MgH	magnesium monohydride	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂⁺	Beryllium dihydride cation
33	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
34	CaH₂	Calcium Hydride	¹A₁	C_2v
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	ScH	Scandium monohydride	¹Σ	C_∞v
49	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
50	GaH	Gallium monohydride	¹Σ	C_∞v
51	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
52	BH₃⁺	boron trihydride cation	²B₂	C_2v
53	BH₃⁺	boron trihydride cation		C_2v
54	AlH₃	aluminum trihydride	¹A₁^'	D_3h
55	AlH₃^-	aluminum trihydride anion		C_3v
56	ScH₃	Scandium trihydride	¹A₁^'	D_3h
57	ScH₃	Scandium trihydride	¹A₁	C_3v
58	BH₄	borohydride	²B₂	C_2v
59	BH₄^-	borohydride anion	¹A₁	T_d
60	C	Carbon atom	³P₀	K_h
61	C	Carbon atom	³P₁	K_h
62	C^-	Carbon atom anion	²D	K_h
63	C⁺	Carbon atom cation	²P	K_h
64	Si	Silicon atom	³P	K_h
65	Si	Silicon atom	¹S	K_h
66	Si^-	Silicon atom anion	⁴S	K_h
67	Si⁺	Silicon atom cation	²P	K_h
68	Ti	Titanium atom	³F	K_h
69	Ge	Germanium atom	³P	K_h
70	Ge^-	Germanium anion	⁴S	K_h
71	Ge⁺	Germanium cation	²P	K_h
72	CH	Methylidyne	²Π_1/2	C_∞v
73	SiH	Silylidyne	²Π	C_∞v
74	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
75	GeH	germylidene	²Π	C_∞v
76	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
77	CH₂	Methylene	³B₁	C_2v
78	CH₂	Methylene	³Σ_G	D_∞h
79	CH₂	Methylene	¹A₁	C_2v
80	CH₂^-	methylene anion	²B₁	C_2v
81	CH₂⁺	methylene cation	²A₁	C_2v
82	CH₂⁺	methylene cation	²Π	D_∞h
83	GeH₂	germylene	¹A₁	C_2v
84	CH₃	Methyl radical	²A₁	D_3h
85	CH₃^-	methyl anion	¹A₁	C_3v
86	CH₃⁺	methyl cation	¹A₁^'	D_3h
87	SiH₃	Silyl radical	²A₁	C_3v
88	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
89	GeH₃	Germyl radical	²A₁	C_3v
90	GeH₃⁺	germyl cation	¹A₁^'	D_3h
91	CH₄	Methane	¹A₁	T_d
92	CH₄^-	Methane anion	²A₁	T_d
93	SiH₂D₂	silane-d2
94	SiH₄	Silane	¹A₁	T_d
95	GeH₄	Germane	¹A₁	T_d
96	SiH₅⁺	Silane, protonated
97	N	Nitrogen atom	⁴S	K_h
98	N⁺	Nitrogen atom cation	³P	K_h
99	P	Phosphorus atom	⁴S	K_h
100	V	Vanadium atom	⁴F	K_h
101	V⁺	Vanadium atom cation	⁵D	K_h
102	As	Arsenic atomic	⁴S	K_h
103	As^-	Arsenic anion	³P	K_h
104	As⁺	Arsenic cation	³P	K_h
105	PH	phosphorus monohydride	³Σ^-	C_∞v
106	AsH	Arsenic monohydride	³Σ	C_∞v
107	NH₂	Amino radical	²B₁	C_2v
108	NH₂⁺	Amino cation	³B₁	C_2v
109	NH₂⁺	Amino cation	¹A₁	C_2v
110	NH₃	Ammonia	¹A₁	C_3v
111	NH₃^-	Ammonia anion	²A₁	C_3v
112	NH₃⁺	ammonia cation	²A₂^"	D_3h
113	PH₃	Phosphine	¹A₁	C_3v
114	PH₃⁺	Phosphine cation	²A₁	C_3v
115	AsH₃	Arsine	¹A₁	C_3v
116	AsH₃⁺	Arsine cation	²A₁	C_3v
117	AsH₄⁺	Arsonium
118	NH₄	Ammonium radical
119	NH₄⁺	ammonium cation	¹A₁	T_d
120	PH₄	Phosphoranyl radical
121	PH₄⁺	phosphonium cation
122	O	Oxygen atom	³S	K_h
123	O⁺	Oxygen atom cation	⁴S	K_h
124	S	Sulfur atom	³P	K_h
125	S	Sulfur atom
126	S^-	Sulfur atom anion	²P	K_h
127	S⁺	Sulfur atom cation	⁴S	K_h
128	Se	Selenium atom	³P	K_h
129	Se^-	Selenium atom anion	²P	K_h
130	Se⁺	Selenium atom cation	⁴S	K_h
131	OH	Hydroxyl radical	²Π	C_∞v
132	OH^-	hydroxide anion	¹Σ	C_∞v
133	OH⁺	hydoxyl cation	³Σ	C_∞v
134	HS	Mercapto radical	²Π	C_∞v
135	HS^-	mercapto anion	¹Σ	C_∞v
136	HS⁺	sulfur monohydride cation	³Σ	C_∞v
137	CrH	Chromium hydride	⁶Σ	C_∞v
138	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
139	HSe	Selenium monohydride	²Π	C_∞v
140	HSe^-	selenium monohydride anion	¹Σ	C_∞v
141	HSe⁺	selenium monohydride cation	³Σ	C_∞v
142	H₂O	Water	¹A₁	C_2v
143	H₂O^-	water anion	²A₁	C_2v
144	H₂O^-	water anion	²A^'	C_s
145	H₂O⁺	water cation	²B₁	C_2v
146	HDO	Water-d1	¹A₁	C_2v
147	H₂S	Hydrogen sulfide	¹A₁	C_2v
148	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
149	H₂Se	Hydrogen selenide	¹A₁	C_2v
150	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
151	H₃O⁺	hydronium cation	¹A₁	C_3v
152	H₃S⁺	Sulfonium cation	¹A₁	C_3v
153	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
154	F	Fluorine atom	²P	K_h
155	F^-	Fluorine atom anion	¹S	K_h
156	F⁺	Fluorine atom cation	³S	K_h
157	F⁺	Fluorine atom cation	¹D	K_h
158	Cl	Chlorine atom	²P	K_h
159	Cl^-	Chlorine atom anion	¹S	K_h
160	Cl⁺	Chlorine atom cation	³P	K_h
161	Cl⁺	Chlorine atom cation	¹D	K_h
162	Br	Bromine atom	²P	K_h
163	Br^-	Bromine atom anion	¹S	K_h
164	Br⁺	Bromine atom cation	³P	K_h
165	HF	Hydrogen fluoride	¹Σ	C_∞v
166	HF^-	hydrogen fluoride anion	²Σ	C_∞v
167	HF⁺	hydrogen fluoride cation	²Π	C_∞v
168	HCl	Hydrogen chloride	¹Σ	C_∞v
169	HCl^-	hydrogen chloride anion	²Σ	C_∞v
170	HCl⁺	hydrogen chloride cation	²Π	C_∞v
171	HBr	hydrogen bromide	¹Σ	C_∞v
172	HBr^-	hydrogen bromide anion	²Σ	C_∞v
173	HBr⁺	hydrogen bromide cation	²Π	C_∞v
174	HI⁺	Hydrogen iodide cation
175	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
176	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
177	H₂I⁺	Iodonium
178	Ne	Neon atom	¹S	K_h
179	Ne	Neon atom
180	Ne⁺	Neon atom cation	²P	K_h
181	Ar	Argon atom	¹S	K_h
182	Kr	Krypton atom	¹S	K_h
183	Kr⁺	Krypton cation	²P	K_h
184	HeLi⁺	Helium Lithium cation
185	NeH	neon hydrogen	²Σ	C_∞v
186	ArH⁺	Argon hydride cation	¹Σ	C_∞v
187	KrH⁺	Protonated Krypton	¹Σ	C_∞v
188	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
189	NaLi	lithium sodium	¹Σ	C_∞v
190	Na₂	Sodium diatomic	¹Σ_g	D_∞h
191	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
192	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
193	NaK⁺	Sodium Potassium diatomic cation		1
194	BeMg	Beryllium Magnesium	¹Σ	C_∞v
195	LiB	Lithium boride	³Π	C_∞v
196	LiAl	Lithium Aluminum
197	NaAl	Sodium aluminum	¹Σ	C_∞v
198	BeB	Beryllium monoboride	²Π	C_∞v
199	B₂	Boron diatomic	³Σ_g	D_∞h
200	B₂	Boron diatomic	¹Σ_g	D_∞h
201	B₂	Boron diatomic	⁵Σ_u	D_∞h
202	B₂⁺	Boron diatomic cation	²Π	D_∞h
203	BAl	Boron Aluminum	³Σ	C_∞v
204	BGa	Boron Gallium	³Σ	C_∞v
205	AlGa	Aluminum Gallium	³Σ	C_∞v
206	AlGa	Aluminum Gallium	¹Σ	C_∞v
207	Ga₂	Gallium diatomic	³P_iu
208	HBBH	Diborane(2)	³Σ_G	D_∞h
209	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
210	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
211	B₂H₆	Diborane	¹A_g	D_2h
212	B₂H₆⁺	Diborane cation
213	Ga₂H₆	digallane	¹A_G	D_2h
214	BeC	Beryllium Carbide	³Σ^-	C_∞v
215	BeC	Beryllium Carbide
216	CaC	Calcium monocarbide
217	AlC	Aluminum carbide	⁴Σ	C_∞v
218	BSi	Boron silicide	⁴Σ	C_∞v
219	BSi	Boron silicide	²Σ	C_∞v
220	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
221	C₂	Carbon diatomic	³Σ_g^-
222	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
223	GeC	Germanium monocarbide	¹Σ	C_∞v
224	SiGe	Silicon Germanium
225	C₂H	Ethynyl radical	²Σ	C_∞v
226	C₂H	Ethynyl radical
227	C₂H^-	Ethynyl anion	¹Σ	C_∞v
228	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
229	C₂H₂	Acetylene	¹Σ_g	D_∞h
230	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
231	C₂H₂⁺	acetylene cation
232	H₂CC^-	vinylidene anion
233	HCCH^-	acetylene anion
234	HCCH^-	acetylene anion
235	Si₂H₂	disilyne
236	Si₂H₂	disilyne
237	Si₂H₂	disilyne
238	Si₂H₂	disilyne
239	CH₃Li	methyl lithium	¹A₁	C_3v
240	CH₂BH	methyleneborane	¹A₁	C_2v
241	C₂H₃	vinyl	²A^'	C_s
242	C₂H₃^-	vinyl anion	¹A^'	C_s
243	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
244	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
245	C₂H₄	Ethylene	¹A_g	D_2h
246	C₂H₄^-	Ethylene anion	²A_g	C_2h
247	C₂H₄⁺	Ethylene cation	²B₃	D₂
248	Si₂H₄	Disilene
249	Si₂H₄	Disilene
250	Si₂H₄	Disilene
251	CH₃BH₂	methylborane	¹A^'	C_s
252	C₂H₅	Ethyl radical	²A^'	C_s
253	C₂H₆	Ethane	¹A_1g	D_3d
254	Si₂H₆	disilane	¹E_u	D_3d
255	LiN	Lithium Nitride	³Σ	C_∞v
256	LiP	Lithium monophosphide
257	LiP	Lithium monophosphide
258	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
259	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
260	MgN	Magnesium Nitride
261	MgN	Magnesium Nitride
262	BP	Boron monophosphide	³Π	C_∞v
263	BP	Boron monophosphide	¹Σ	C_∞v
264	AlP	Aluminum monophosphide	³Σ	C_∞v
265	AlP	Aluminum monophosphide	³Π	C_∞v
266	AlP	Aluminum monophosphide	¹Σ	C_∞v
267	GaP	Gallium monophosphide	³Σ	C_∞v
268	GaP	Gallium monophosphide	¹Σ	C_∞v
269	GaAs	Gallium arsenide	³Π
270	GaAs	Gallium arsenide	¹Σ
271	BN	boron nitride	³Π	C_∞v
272	BN	boron nitride	¹Σ	C_∞v
273	CN	Cyano radical	²Σ	C_∞v
274	CN^-	cyanide anion	¹Σ	C_∞v
275	SiP	Silicon monophosphide	²Π	C_∞v
276	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
277	N₂	Nitrogen diatomic
278	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
279	PN	Phosphorus mononitride	¹Σ	C_∞v
280	HCN	Hydrogen cyanide	¹Σ	C_∞v
281	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
282	HNC⁺	hydrogen isocyanide cation
283	HCP⁺	Phosphaethyne cation
284	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
285	LiNH₂	lithium amide
286	HBNH	Boranimine	¹Σ	C_∞v
287	H₂NN	Isodiazene
288	N₂H₂	(E)-diazene	¹A_g	C_2h
289	N₂H₂	(Z)-Diazene	¹A₁	C_2v
290	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
291	CH₂NH	Methanimine	¹A^'	C_s
292	CH₂NH⁺	Methanimine cation
293	CHNH₂	aminomethylene
294	CHNH₂⁺	Aminocarbene cation
295	BH₂NH₂	Boranamine
296	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
297	N₂H₄	Hydrazine	¹A	C₂
298	N₂H₄⁺	hydrazine cation	²A_G	C_2h
299	CH₃NH₂	methyl amine	¹A^'	C_s
300	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
301	SiH₃NH₂	Silane, amino
302	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
303	BH₃PH₃	borane phosphine
304	BH₃NH₃	borane ammonia	¹A₁	C_3v
305	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
306	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
307	N₂H₇⁺	ammonia ammonium dimer
308	LiO	lithium oxide	²Σ	C_∞v
309	LiS	Lithium monosulfide	²Π	C_∞v
310	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
311	NaO	sodium monoxide	²Σ	C_∞v
312	KO	Potassium monoxide	²Σ	C_∞v
313	KO⁺	Potassium monoxide cation	³Σ	C_∞v
314	NaS	Sodium sulfide	²Π	C_∞v
315	LiSe	Lithium monoselenide
316	CaO	Calcium monoxide	¹Σ	C_∞v
317	CaS	Calcium sulfide	¹Σ	C_∞v
318	BO	boron monoxide	²Σ	C_∞v
319	ScO	Scandium monoxide	²Σ	C_∞v
320	GaO	Gallium monoxide	²Σ	C_∞v
321	GaS	Gallium monosulfide
322	CO	Carbon monoxide	¹Σ	C_∞v
323	CO^-	carbon monoxide anion	²Π	C_∞v
324	CO⁺	carbon monoxide cation	²Σ	C_∞v
325	SiO	Silicon monoxide	¹Σ	C_∞v
326	SiS	silicon monosulfide	¹Σ	C_∞v
327	TiO	Titanium monoxide	³Δ	C_∞v
328	CSe	Carbon monoselenide	¹Σ	C_∞v
329	GeO	Germanium monoxide	¹Σ	C_∞v
330	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
331	GeS	Germanium monosulfide	¹Σ	C_∞v
332	SiSe	Silicon Monoselenide
333	SiSe⁺	Silicon Monoselenide cation
334	GeSe	Germanium monoselenide
335	NO	Nitric oxide	²Π	C_∞v
336	NO^-	nitric oxide anion	³Σ	C_∞v
337	NO⁺	nitric oxide cation	¹Σ	C_∞v
338	NS	Mononitrogen monosulfide	²Π	C_∞v
339	PO	Phosphorus monoxide	²Π	C_∞v
340	PS	phosphorus sulfide	²Σ	C_∞v
341	VO	Vanadium monoxide	⁴Σ^-
342	NSe	Nitrogen monoselenide	²Π	C_∞v
343	AsS	Arsenic monosulfide	²Π	C_∞v
344	PSe	Phosphorus monoselenide	²Π	C_∞v
345	AsSe	Arsenic monoselenide	²Π	C_∞v
346	O₂	Oxygen diatomic	³Σ_g	D_∞h
347	O₂^-	oxygen diatomic anion	²Π	D_∞h
348	O₂^--	dioxygen dianion
349	SO	Sulfur monoxide	³Σ	C_∞v
350	SO	Sulfur monoxide	¹Σ	C_∞v
351	SO⁺	sulfur monoxide cation	²Π	C_∞v
352	S₂	Sulfur diatomic	³Σ_g	D_∞h
353	SeO	Selenium monoxide	³Σ	C_∞v
354	Se₂	Selenium diatomic	³Σ_g	D_∞h
355	LiOH	lithium hydroxide	¹Σ	C_∞v
356	KOH	Potassium hydroxide	¹Σ	C_∞v
357	BeOH	beryllium monohydroxide	²A^'	C_s
358	BeOH	beryllium monohydroxide	²Σ	C_∞v
359	HBO	Boron hydride oxide	¹Σ	C_∞v
360	HBS	hydrogen boron sulfide	¹Σ	C_∞v
361	COH	Hydroxymethylidyne
362	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
363	HCO	Formyl radical	²A^'	C_s
364	HCO^-	formyl anion	¹A^'	C_s
365	HCO⁺	Formyl cation	¹Σ	C_∞v
366	HNO	Nitrosyl hydride	¹A^'	C_s
367	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
368	NOH	Hydroxyimidogen	³A^"	C_s
369	NOH⁺	O-protonated nitric oxide	²A^'	C_s
370	HO₂	Hydroperoxy radical	²A^"	C_s
371	HO₂⁺	Hydroperoxy cation	³A^"	C_s
372	HSO⁺	Sulfur Monoxide, S-protonated
373	SOH	Sulfur Hydroxide
374	SOH⁺	Sulfur Monoxide, protonated
375	H₂CO	Formaldehyde	¹A₁	C_2v
376	H₂CO^-	formaldehyde anion	²A^'	C_s
377	H₂CO^-	formaldehyde anion
378	H₂CO⁺	formaldehyde cation	²B₂	C_2v
379	H₂CS	Thioformaldehyde	¹A₁	C_2v
380	H₂CS^-	thioformaldehyde anion
381	H₂CS^-	thioformaldehyde anion
382	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
383	H₂CSe	Selenoformaldehyde
384	H₂NO	nitroxide	²B₁	C_2v
385	H₂NO	nitroxide	²A^'	C_s
386	H₂O₂	Hydrogen peroxide	¹A	C₂
387	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
388	H₂OO	water oxide
389	HOSH	hydrogen thioperoxide
390	H₂S₂	Disulfane	¹A	C₂
391	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
392	H₂Se₂	hydrogen diselenide
393	CH₂OH	Hydroxymethyl radical	²A	C₁
394	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
395	CH₃O^-	methoxy anion	¹A₁	C_3v
396	CH₃O⁺	Methoxy cation	³A₁	C_3v
397	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
398	NH₂OH	hydroxylamine	¹A^'	C_s
399	NH₂OH⁺	Hydroxylamine cation
400	NH₂SH	Thiohydroxylamine
401	NH₂SH	Thiohydroxylamine
402	NH₃S	sulfidoazane
403	CH₃OH	Methyl alcohol	¹A^'	C_s
404	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
405	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
406	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
407	CH₃SH	Methanethiol	¹A^'	C_s
408	CH₃SH⁺	Methanethiol cation	²A^"	C_s
409	SiH₃OH	silanol
410	NH₂OH₂⁺	protonated hydroxylamine
411	NH₃OH⁺	N-protonated hydroxylamine
412	H₂OH₂O	water dimer	¹A^'	C_s
413	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
414	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
415	LiF	lithium fluoride	¹Σ	C_∞v
416	LiCl	lithium chloride	¹Σ	C_∞v
417	NaF	sodium fluoride	¹Σ	C_∞v
418	NaF⁺	sodium fluoride cation	²Σ	C_∞v
419	NaCl	Sodium Chloride	¹Σ	C_∞v
420	LiBr	Lithium Bromide	¹Σ	C_∞v
421	LiI	Lithium Iodide
422	NaI	Sodium Iodide
423	LiF⁺	lithium fluoride cation	²Π	C_∞v
424	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
425	TiCl	Titanium Monochloride	⁴Σ	C_∞v
426	ZnF	Zinc monofluoride	²Σ	C_∞v
427	CaBr	Calcium monobromide
428	BF	Boron monofluoride	¹Σ	C_∞v
429	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
430	ScF	Scandium monofluoride	¹Σ	C_∞v
431	GaF	Gallium monofluoride	¹Σ	C_∞v
432	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
433	AlBr	Aluminum monobromide
434	GaCl	Gallium monochloride	¹Σ_G	C_∞v
435	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
436	GaBr	Gallium monobromide
437	CF	Fluoromethylidyne	²Π	C_∞v
438	SiF	silicon monofluoride	²Π	C_∞v
439	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
440	SiCl	Clorosilylidyne	²Π	C_∞v
441	CBr	Carbon monobromide	²Π	C_∞v
442	GeF	Germanium monofluoride	²Π	C_∞v
443	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
444	GeCl	Germanium monochloride	²Π	C_∞v
445	GeCl⁺	Germanium monochloride cation
446	SiBr	Silicon monobromide	²Π	C_∞v
447	SiBr⁺	Silicon monobromide cation
448	NCl	nitrogen monochloride	³Σ	C_∞v
449	AsF	Arsenic monofluoride	³Σ	C_∞v
450	AsCl	Arsenic monochloride	³Σ	C_∞v
451	PBr	Phosphorus monobromide
452	FO	Oxygen monofluoride	²Π	C_∞v
453	ClO	Monochlorine monoxide	²Π	C_∞v
454	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
455	SF	Monosulfur monofluoride	²Π	C_∞v
456	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
457	SCl	sulfur monochloride	²Π	C_∞v
458	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
459	BrO	Bromine monoxide	²Π	C_∞v
460	BrO⁺	Bromine monoxide cation
461	SeF	Selenium monofluoride	²Π	C_∞v
462	SBr	Sulfur monobromide radical
463	SBr⁺	Sulfur monobromide cation
464	SeCl	Selenium monochloride	²Π	C_∞v
465	SeBr	Selenium monobromide
466	BrCl	Bromine monochloride	¹Σ	C_∞v
467	F₂	Fluorine diatomic	¹Σ_g	D_∞h
468	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
469	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
470	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
471	ClF⁺	clorine monofluoride cation	²Π	C_∞v
472	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
473	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
474	BrF	Bromine monofluoride	¹Σ	C_∞v
475	IF	Iodine monofluoride	¹Σ	C_∞v
476	Br₂	Bromine diatomic	¹Σ_g	D_∞h
477	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
478	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
479	ICl	Iodine monochloride	¹Σ	C_∞v
480	IBr	Iodine monobromide	¹Σ	C_∞v
481	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
482	HCF	Fluoromethylene	¹A^'	C_s
483	HCF	Fluoromethylene	³A^"	C_s
484	HSiF	fluorosilylene
485	HSiCl	Chlorosilylene
486	HSiBr	monobromosilylene
487	HOF	Hypofluorous acid	¹A^'	C_s
488	HOCl	hypochlorous acid	¹A^'	C_s
489	HOCl⁺	hypochlorous acid cation
490	F₂H⁺	Fluorine, protonated	¹A^'	C_s
491	ClFH⁺	Chlorine fluoride, F-protonated
492	FClH⁺	Chlorine fluoride, Cl-protonated
493	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
494	CH₂Br	bromomethyl radical
495	CH₂F	fluoromethyl radical	²A	C_s
496	CH₂F⁺	fluoromethyl cation
497	CH₂Cl⁺	chloromethyl cation
498	CH₂Cl	chloromethyl radical	²A^'	C_s
499	CH₂Cl	chloromethyl radical	²B₁	C_2v
500	NH₂Cl	chloramine	¹A^'	C_s
501	CH₃F⁺	methyl fluoride cation
502	CH₃F	Methyl fluoride	¹A₁	C_3v
503	CH₃Cl	Methyl chloride	¹A₁	C_3v
504	CH₃Cl⁺	Methyl chloride cation
505	SiH₃F	monofluorosilane	¹A₁	C_3v
506	SiH₃Cl	chlorosilane	¹A₁	C₁
507	CH₃Br	methyl bromide	¹A₁	C_3v
508	GeH₃F	monofluorogermane
509	GeH₃Cl	monochlorogermane
510	SiH₃Br	bromosilane	¹A₁	C_3v
511	NH₃Cl⁺	protonated monochloroammonia
512	CH₃ClH⁺	methyl chloride, protonated
513	NH₄Cl	Ammonium chloride
514	LiNe⁺	Lithium Neon cation
515	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
516	Ar₂	Argon diatomic	¹S_g	D_∞h
517	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
518	Li₃	Lithium trimer	²B₂	C_2v
519	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
520	C₃	carbon trimer	¹Σ_g	D_∞h
521	C₃	carbon trimer	¹A₁	C_2v
522	SiC₂	Silicon dicarbide
523	C₃H₃	cyclopropenyl radical	²A^'	C_s
524	C₃H₄	cyclopropene	¹A₁	C_2v
525	CH₂CCH₂	allene	¹A₁	D_2d
526	CH₃CCH	propyne	¹A^'	C_3v
527	C₃H₅	Allyl radical	²A₂	C_2v
528	C₃H₅	Allyl radical	²A^"	C_s
529	C₃H₆	Cyclopropane	¹A₁^'	D_3h
530	CH₂CHCH₃	Propene	¹A^'	C_s
531	C₃H₇	n-Propyl radical	²A^"	C₁
532	C₃H₇⁺	cyclopropane, protonated
533	CH₃CHCH₃	Isopropyl radical	²A	C₂
534	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
535	C₃H₈	Propane	¹A₁	C_2v
536	Si₃H₈	trisilane
537	LiCN	lithium cyanide	¹Σ	C*V LiCN
538	LiCN	lithium cyanide	¹A^'	C_s
539	LiCN	lithium cyanide	¹Σ	C*V LiNC
540	NaCN	Sodium Cyanide	¹Σ	C_∞v
541	NaCN	Sodium Cyanide	¹A	C_s
542	NaCN	Sodium Cyanide	¹Σ	C_∞v
543	KCN	Potassium cyanide	¹Σ	C_∞v
544	KCN	Potassium cyanide	¹Σ	C_∞v
545	KCN	Potassium cyanide	¹A^'	C_s
546	ZnCN	Zinc monocyanide	²Σ	C_∞v
547	ZnNC	Zinc isocyanide	²Σ	C_∞v
548	AlCN	Aluminum monocyanide
549	AlNC	Aluminum isocyanide
550	CNN	Diazocarbene
551	N₃	azide radical	²Π_g	D_∞h
552	N₃⁺	azide cation	³Σ_g	D_∞h
553	N₃⁺	azide cation	³Σ	C_∞v
554	HCCN	cyanomethylene	³A^"	C_s
555	HCCN	cyanomethylene	³Σ	C_∞v
556	HCCN	cyanomethylene
557	HN₃	hydrogen azide	¹A^'	C_s
558	HN₃⁺	Hydrazoic acid cation
559	HNCNH	diiminomethane	¹A	C₂
560	NH₂CN	cyanamide	¹A₁	C_2v
561	HNNNH⁺	1,2-Triazadienium
562	NH₂NN⁺	hydrazoic acid, protonated
563	CH₃CN	Acetonitrile	¹A₁	C_3v
564	CH₃CN^-	acetonitrile anion	²E	C_3v
565	CH₃CN^-	acetonitrile anion	²A^'	C_s
566	CHNCH₂	2H-Azirine
567	CHNHCH	1H-Azirine
568	H₂CCNH	Ethenimine
569	H₂CNCH	methyleneaminomethylene
570	HCCNH₂	Ethynamine
571	HCNCH₂⁺	2H-Azirine cation
572	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
573	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
574	NH₂CNH⁺	cyanamide, cn protonated
575	NH₃CN⁺	cyanamide, amine protonated
576	CH₂CHNH	vinylazine	²A^"	CS cis
577	CH₂CHNH	vinylazine	²A^"	CS trans
578	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
579	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
580	CH₃CH₂NH₂	Ethylamine
581	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
582	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
583	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
584	Li₂O	dilithium oxide	¹Σ_g	D_∞h
585	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
586	Li₂S	dilithium sulfide	¹A₁	C_2v
587	Na₂O	disodium monoxide	¹Σ_g	Linear
588	Na₂O	disodium monoxide	¹A₁	C_2v
589	Na₂S	Sodium sulfide
590	Na₂S	Sodium sulfide
591	LiO₂	Lithium dioxide
592	NaO₂	Sodium superoxide
593	CCO	Dicarbon monoxide	³Σ	C_∞v
594	CCO	Dicarbon monoxide	¹Π	C_∞v
595	NCO	isocyanato radical	²Π	C_∞v
596	N₂O	Nitrous oxide	¹Σ	C_∞v
597	N₂O^-	Nitrous oxide anion	²A^'	C_s
598	CO₂	Carbon dioxide	¹Σ_g	D_∞h
599	OCS	Carbonyl sulfide	¹Σ	C_∞v
600	CS₂	Carbon disulfide	¹Σ_g	D_∞h
601	TiO₂	Titanium dioxide	¹A₁	C_2v
602	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
603	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
604	OCSe	Carbonyl selenide	¹Σ	C_∞v
605	SCSe	Carbon sulfide selenide
606	CSe₂	Carbon diselenide	¹A₁	D_∞h
607	NO₂	Nitrogen dioxide	²A₁	C_2v
608	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
609	NSO	sulfinyl amidogen
610	SNO	Nitrogen oxide sulfide
611	O₃	Ozone	¹A₁	C_s
612	SO₂	Sulfur dioxide	¹A₁	C_2v
613	SSO	Disulfur monoxide	¹A^'	C_s
614	S₃	Sulfur trimer	¹A₁	C_2v
615	S₃	Sulfur trimer
616	S₃⁺	Sulfur trimer cation	²B₂	C_2v
617	SeO₂	Selenium dioxide	¹A₁	C_2v
618	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
619	HCCO	ketenyl radical	²Π	C_∞v
620	HCCO	ketenyl radical	²A^"	C_s
621	HCNO	fulminic acid	¹Σ	C_∞v
622	HCNO	fulminic acid	¹A^'	C_s
623	HNCS	Isothiocyanic acid
624	HSCN	thiocyanic acid	¹A^'	C_s
625	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
626	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
627	HOCO	Hydrocarboxyl radical	¹A^'	cis
628	HOCO	Hydrocarboxyl radical	¹A^'	trans
629	O₃H⁺	protonated ozone	¹A^'	C_s
630	O₃H⁺	protonated ozone
631	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
632	C₂H₂O	Oxirene	¹A₁	C_2v
633	CH₂CO	Ketene	¹A₁	C_2v
634	CH₂CS	Thioketene
635	Be(OH)₂	Beryllium hydroxide
636	Be(OH)₂	Beryllium hydroxide
637	NH₂NO	Nitrosamide	¹A	C₁
638	H₂COO	Dioxymethyl radical	²A^'	C_s
639	H₂COO⁺	dioxymethyl cation	²A^'	C_s
640	HCOOH	Formic acid	¹A^'	C_s
641	HCOOH	Formic acid
642	HSSSH	trisulfane	¹A^'	C_s
643	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
644	BH₃CO	Borane carbonyl	¹A₁	C_3v
645	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
646	CH₂COH⁺	ketene, protonated
647	CH₂NOH	formaldoxime	¹A^'	C_s
648	CH₃NO	nitrosomethane	¹A^'	C_s
649	CNOH₃	1,2-oxaziridine	¹A	C₁
650	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
651	CHSNH₂	thioformamide
652	NHCHSH	Methanimidothioic acid
653	C₂H₄O	Ethylene oxide	¹A₁	C_2v
654	C₂H₄O⁺	ethylene oxide cation
655	CH₃CHO	Acetaldehyde	¹A^'	C_s
656	CH₃CHO⁺	acetaldehyde cation
657	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
658	C₂H₄S	Thiirane	¹A₁	C_2v
659	CH₂CHSH	Ethenethiol
660	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
661	NH₂CHOH⁺	Formamide, O-protonated
662	CH₃SSH	Hydrogen methyl disulfide
663	HSCH₂SH	Methanedithiol
664	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
665	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
666	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
667	NH₂CH₂OH	aminomethanol
668	CH₃CH₂OH	Ethanol	¹A^'	C_s
669	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
670	CH₃CH₂SH	ethanethiol	¹A^'	C_s
671	CH₃CH₂SH	ethanethiol	¹A	C₁
672	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
673	CH₃SCH₃⁺	dimethyl sulfide cation
674	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
675	CuF₂	Copper difluoride	²Π_g	D_∞h
676	CNF	iso cyanogen fluoride	¹Σ	C_∞v
677	BrCN	Cyanogen bromide	¹Σ	C_∞v
678	ICN	Cyanogen iodide	¹Σ	C_∞v
679	FBO	Boron monofluoride monoxide
680	BeBr₂	Beryllium bromide
681	CaBr₂	Calcium dibromide
682	FCO	Carbonyl fluoride	²A^'	C_s
683	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
684	ClCO	carbonyl monochloride	²A^'	C_s
685	BF₂	Boron difluoride radical	²A₁	C_2v
686	FNO	Nitrosyl fluoride	¹A^'	C_s
687	ClNO	Nitrosyl chloride	¹A^'	C_s
688	FNS	Thionitrosyl fluoride	¹A^'	C_s
689	FSN	Thiazyl fluoride	¹A^'	C_s
690	OPCl	Phosphorus oxychloride
691	CF₂	Difluoromethylene	¹A₁	D_∞h
692	CFCl	chlorofluoromethylene	¹A^'	C_s
693	SiF₂	Silicon difluoride	¹A₁	C_2v
694	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
695	GeCl₂	Germanium dichloride	¹A₁	C_2v
696	CBr₂	dibromomethylene	¹A₁	C_2v
697	CBr₂	dibromomethylene	³B₁	C_2v
698	FOO⁺	Fluorine dioxide cation
699	OClO	Chlorine dioxide	²B₁	D_∞h
700	OClO^-	Chlorine dioxide anion	¹A^'	C_s
701	ClSO	Sulfur chloride oxide	²A^"	C_s
702	BrOO	Bromine dioxide
703	OBrO	Bromine dioxide radical	²B₁	C_2v
704	PF₂	Phosphorus difluoride
705	PF₂⁺	Phosphorus difluoride cation
706	FClO	chlorosyl fluoride	¹A^'	C_s
707	ClOF	Chlorine hypofluorite	¹A^'	C_s
708	SF₂	sulfur difluoride	¹A₁	C_2v
709	SeF₂	Selenium difluoride
710	SeCl₂	Selenium Dichloride
711	SBr₂	Sulfur dibromide
712	SeBr₂	Selenium dibromide
713	Br₃^-	tribromide anion
714	SFCl	Sulfur chloride fluoride
715	HCCF	Fluoroacetylene	¹Σ	C_∞v
716	HCCCl	Chloroacetylene	¹Σ	C_∞v
717	HCCBr	bromoacetylene	¹Σ	C_∞v
718	HFCO⁺	formyl fluoride cation	²A^'	C_s
719	CHCl₂	dichloromethyl radical	²B₁	C_2v
720	CHCl₂	dichloromethyl radical	²A^'	C_s
721	CHF₂	difluoromethyl radical	²A	C_s
722	CHF₂⁺	difluoromethyl cation
723	CHFCl	Chlorofluoromethyl radical
724	CHFCl⁺	Chlorofluoromethyl cation
725	CHCl₂⁺	dichloromethyl cation
726	CHBr₂	dibromomethyl radical
727	NHF₂	difluoramine
728	NHCl₂	dichloroamine
729	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
730	SiH₂F₂	difluorosilane
731	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
732	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
733	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
734	CH₂FI	fluoroiodomethane
735	CH₂Br₂	dibromomethane	¹A₁	C_2v
736	CH₂I₂	Diiodomethane
737	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
738	CH₃MgBr	Methyl Magnesium Bromide
739	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
740	CH₂FOH	fluoromethanol
741	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
742	CHClCH₃	1-chloroethyl radical	²A	C₁
743	C₂H₅Br	Ethyl bromide	¹A^'	C_s
744	C₂H₅I	Ethyl iodide
745	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
746	C₄	Carbon tetramer	³Σ_g	D_∞h
747	C₄	Carbon tetramer
748	C₄H₂	Diacetylene	¹Σ_g	D_∞h
749	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
750	C₄H₄	Tetrahedrane
751	C₄H₆	1-Methylcyclopropene	¹A	C₁
752	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
753	C₄H₈	methylcyclopropane	¹A^'	C_s
754	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
755	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
756	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
757	Li₃N	trilithium nitride	¹A^'	D_3h
758	Li₃N	trilithium nitride	¹A₁	C_3v
759	C₂N₂	Cyanogen	¹Σ_g	D_∞h
760	As₄	Arsenic tetramer	¹A₁	T_d
761	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
762	H₂CNCN	cyanamide, methylene
763	HNCCNH	Ethenediimine
764	CH₃N₃	methyl azide	¹A^'	C_s
765	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
766	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
767	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
768	C₂H₅CN	ethyl cyanide	¹A^'	C_s
769	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
770	H₂NCHCHNH₂	diaminoethylene
771	CH₇N₃	triaminomethane
772	C₄H₈	cyclobutane	¹A₁	D_2d
773	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
774	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
775	N(SiH₃)₃	trisilylamine
776	(CH₃)₃NH⁺	protonated trimethyl amine
777	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
778	K₂O₂	dipotassium dioxide
779	C₃O	Tricarbon monoxide	¹Σ	C_∞v
780	ONNO	NO dimer	¹A_g	trans C2H
781	ONNO	NO dimer	¹A₁	cis C2V
782	S₂N₂	Disulfur dinitride	¹A_G	D_2h
783	CS₃^--	Carbonotrithioate
784	NO₃^-	nitrate anion	¹A₁^'	D_3h
785	SO₃	Sulfur trioxide	¹A₁^'	D_3h
786	SO₃^--	Sulfate dianion
787	S₄	Sulfur tetramer
788	S₄	Sulfur tetramer
789	S₄	Sulfur tetramer
790	HNO₃	Nitric acid	¹A^'	C_s
791	NH₂NO₂	nitramide	¹A^'	C_s
792	C₃H₂O	Propadienal
793	C₃H₂O	Propadienal
794	C₂H₂O₂	Ethanedial	¹A_g	C_2h
795	H₂SO₃	Sulfurous acid	¹A^'	C_s
796	C₂H₃NO	Nitrosoethylene
797	CH₃NCO	methylisocyante
798	HOCH₂CN	cyanomethanol
799	CH₃NO₂	Methane, nitro-	¹A^'	C_s
800	NH₂COOH	Carbamic acid	¹A^'	C_s
801	NH₂COOH	Carbamic acid	¹A	C₁
802	H₃AlO₃	Aluminum hydroxide
803	CH₂CHCHO	Acrolein	¹A^'	C_s
804	CH₂CHCHO	Acrolein
805	NH₂CONH₂	Urea	¹A₁	C_2v
806	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
807	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
808	CH₃COCH₂	Acetonyl radical	²A^"	C_s
809	CH₂C(OH)NH₂	1-amino vinyl alchohol
810	CH₃C(OH)=NH	Ethaninidic acid
811	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
812	HCONHCH₃	N-methylformamide	¹A^'	CS cis
813	HCONHCH₃	N-methylformamide	¹A^'	CS trans
814	CH₃CSNH₂	Ethanethioamide
815	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
816	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
817	C₃H₅OH	Cyclopropanol	¹A	C₁
818	C₃H₆O	2-Propen-1-ol	¹A	C₁
819	C₃H₆O	Acetone enol	¹A^'	C_s
820	C₃H₆O	Oxetane	¹A₁	C_2v
821	C₃H₆O	Oxetane	¹A^'	C_s
822	CH₃CH₂CHO	Propanal	¹A^'	C_s
823	CH₃COCH₃	Acetone	¹A₁	C_2v
824	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
825	C₃H₇OH	1-Propanol
826	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
827	Li₂F₂	Lithium fluoride dimer
828	FNO₂	Nitryl fluoride	¹A₁	C_2v
829	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
830	ClONO	chlorine nitrite	¹A^'	CS cis
831	CF₂O	Carbonic difluoride	¹A₁	C_2v
832	CF₂O⁺	Carbonic difluoride cation
833	BF₃	Borane, trifluoro-	¹A^'	D_3h
834	BF₃⁺	boron trifluoride cation
835	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
836	BClF₂	Chlorodifluoroborane
837	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
838	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
839	BCl₃⁺	Boron Trichloride cation
840	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
841	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
842	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
843	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
844	CF₂Cl	difluorochloromethyl radical
845	SiF₃	Silicon trifluoride radical	²A₁	C_3v
846	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
847	CFCl₂	dichlorofluoromethyl radical
848	CBr₃	tribromomethyl radical
849	ClO₂F	Chloryl fluoride	¹A^'	C_s
850	ClOOCl	Dichlorine dioxide	¹A	C₂
851	SSCl₂	Thiothionyl chloride
852	NF₃	Nitrogen trifluoride	¹A₁	C_3v
853	NCl₃	nitrogen trichloride	¹A₁	C_3v
854	AsCl₃	Arsenous trichloride	¹A₁	C_3v
855	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
856	NI₃	Nitrogen triiodide
857	PI₃	Phosphorus triiodide
858	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
859	ClF₃	Chlorine trifluoride	¹A₁	C_2v
860	HClO₃	Chloric Acid	¹A^'	C_s
861	HClO₃	Chloric Acid	¹A	C₁
862	CHF₃	Methane, trifluoro-	¹A₁	C_3v
863	SiHF₃	trifluorosilane
864	CHCl₃	Chloroform	¹A₁	C_3v
865	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
866	CHFClBr	fluorochlorobromomethane	¹A	C₁
867	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
868	CHBr₂F	dibromofluoromethane
869	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
870	AsF₃H⁺	Arsenic trifluoride, protonated
871	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
872	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
873	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
874	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
875	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
876	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
877	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
878	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
879	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
880	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
881	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
882	CH₂BrCH₂Cl	1-bromo-2-chloroethane
883	CH₂BrCH₂Cl	1-bromo-2-chloroethane
884	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
885	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
886	CH₂CHCH₂F	Allyl Fluoride
887	CH₂CHCH₂F	Allyl Fluoride
888	CH₃CHCHF	trans-1-Fluoro-1-propene
889	CH₂FCH₂OH	2-fluoroethanol
890	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
891	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
892	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
893	CH₂FCH₂CH₃	1-Fluoropropane
894	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
895	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
896	B₅H₉	pentaborane9
897	C₅H₄	pentatetraene
898	C₅H₆	Propellane	¹A₁	D_3h
899	C₅H₈	Bicyclo[1.1.1]pentane
900	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
901	CH₂N₄	1H-Tetrazole	¹A^'	C_s
902	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
903	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
904	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
905	C₄H₅N	Pyrrole	¹A₁	C_2v
906	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
907	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
908	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
909	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
910	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
911	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
912	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
913	B₂O₃	diboron trioxide
914	B₂O₃	diboron trioxide
915	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
916	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
917	CHOOCHO	diformyl ether
918	C₃H₃NO	Isoxazole	¹A^'	C_s
919	C₃H₃NO	Oxazole	¹A^'	C_s
920	C₃H₃NS	Thiazole
921	C₄H₄O	Furan	¹A₁	C₂
922	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
923	C₄H₄Se	selenophene
924	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
925	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
926	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
927	CH₂CHSCHCH₂	Divinyl sulfide
928	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
929	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
930	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
931	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
932	C₄H₁₀O	Methyl propyl ether	¹A	C₁
933	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
934	C₄H₉SH	1-Butanethiol
935	BrONO₂	Bromine nitrate	¹A^'	C_s
936	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
937	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
938	TiF₄	Titanium tetrafluoride	¹A₁	T_d
939	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
940	GeF₄	Germanium tetrafluoride	¹A₁	T_d
941	CCl₄	Carbon tetrachloride	¹A₁	T_d
942	CBrCl₂F	bromodichlorofluoromethane
943	CBr₂ClF	dibromochlorofluoromethane
944	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
945	CCl₃I	trichloroiodomethane
946	CFBr₃	fluorotribromomethane	¹A₁	C_3v
947	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
948	CBr₄	Carbon tetrabromide	¹A₁	T_d
949	SiBr₄	Silicon tetrabromide	¹A₁	T_d
950	GeBr₄	Germanium tetrabromide
951	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
952	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
953	SeF₄	Selenium tetrafluoride
954	SCl₄	Sulfur tetrachloride
955	CH₂ClCCCl	1,3-dichloropropyne
956	CHCl₂CCH	3,3-dichloropropyne
957	CHCl₂CHO	dichloroacetaldehyde
958	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
959	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
960	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
961	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
962	CH₂FCH₂CH₂F	1,3-difluoropropane
963	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
964	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
965	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
966	C₂H₂N₂O	Furazan
967	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
968	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
969	C₆H₂	hexatriyne	¹Σ_g	D_∞h
970	C₆H₆	Prismane
971	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
972	C₆H₆	Benzene	¹A_1g	D_6h
973	C₆H₆	Benzvalene	¹A₁	C_2v
974	C₆H₆	Dewar Benzene
975	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
976	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
977	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
978	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
979	C₆H₁₀	3-Hexyne	¹A₁	C_2v
980	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
981	C₆H₁₂	hex-1-ene	¹A^'	C_s
982	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
983	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
984	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
985	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
986	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
987	C₃H₂O₃	vinylene carbonate
988	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
989	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
990	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
991	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
992	C₅H₆O	2H-Pyran
993	C₅H₆O	Pentadienal
994	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
995	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
996	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
997	C₅H₈O	Cyclopentanone	¹A	C₂
998	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
999	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1000	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1001	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1002	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1003	C₄F₂	difluorobutadiyne
1004	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1005	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1006	C₂ClF₃	Ethene, chlorotrifluoro-
1007	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1008	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1009	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1010	C₂Br₄	tetrabromoethene
1011	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1012	SiF₅^-	silicon pentafluoride anion
1013	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1014	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1015	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1016	IF₅	pentafluoroiodine
1017	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1018	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1019	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1020	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1021	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1022	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1023	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1024	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1025	C₄H₈O₂	Butanoic acid	¹A	C₁
1026	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1027	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1028	CH(CN)₃	tricyanomethane
1029	HN=C=C(CN)₂	Dicyanoketenimine
1030	C₅H₄O₂	furfural	¹A^'	OCCO cis
1031	C₅H₄O₂	furfural	¹A^'	OCCO trans
1032	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1033	C₅H₈O₂	Acetylacetone	¹A	C₂
1034	C₇H₁₀	Norbornene
1035	C₆H₁₂O	Oxepane
1036	F₂CCCF₂	tetrafluoroallene
1037	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1038	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1039	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1040	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1041	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1042	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1043	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1044	C₈H₈	cubane	¹A_1G	O_h
1045	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1046	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1047	S₄N₄	Tetrasulfur tetranitride
1048	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1049	C₅H₉NO₂	Proline	¹A	C₁
1050	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1051	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1052	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1053	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1054	C₆H₄Cl₂	1,4-dichlorobenzene
1055	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1056	C₉H₂₀	Nonane	¹A₁	C_2v
1057	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1058	C₃F₆	hexafluoropropene
1059	C₈H₁₈O	1-Octanol
1060	C₁₀H₈	Azulene	¹A₁	C_2v
1061	C₁₀H₈	naphthalene	¹A_g	D_2h
1062	C₁₀H₁₀	bullvalene
1063	C₁₀H₂₂	Decane	¹A_G	C_2h
1064	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1065	C₁₂H₈	biphenylene	¹A_g	D_2h
1066	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1067	S₂F₁₀	disulphur decafluoride
1068	C₁₃H₁₀	Fluorene
1069	C₁₄H₁₄	Bibenzyl	¹A	C₂
1070	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1071	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1072	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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Na^-	Sodium atom anion	na-
10	K^-	Potassium atom anion	k-
11	K⁺	Potassium atom cation	k+
12	Cu^-	Copper atom anion	cu-
13	Cu⁺	Copper atom cation	cu+
14	LiH^-	lithium hydride anion	lih-
15	NaH	sodium hydride	nah
16	NaH^-	sodium hydride anion	nah-
17	NaH⁺	sodium hydride cation	nah+
18	KH⁺	Potassium hydrogen cation	kh+
19	CuH	Copper monohydride	cuh
20	Be^-	Beryllium atom anion	be-
21	Mg^-	Magnesium atom anion	mg-
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn^-	Zinc atom anion	zn-
25	Zn⁺	Zinc atom cation	zn+
26	BeH^-	berylium monohydride anion	beh-
27	BeH⁺	beryllium monohydride cation	beh+
28	MgH^-	magnesium monohydride anion	mgh-
29	MgH⁺	magnesium monohydride cation	mgh+
30	CaH	Calcium monohydride	cah
31	CaH⁺	Calcium monohydride cation	cah+
32	ZnH	Zinc monohydride	znh
33	BeH₂	beryllium dihydride	beh2
34	ZnH₂	Zinc hydride	znh2
35	B^-	Boron atom anion	b-
36	BH^-	boron monohydride anion	bh-
37	BH⁺	boron monohydride cation	bh+
38	AlH	aluminum monohydride	alh
39	AlH^-	aluminum monohydride anion	alh-
40	AlH⁺	aluminum monohydride cation	alh+
41	BH₂	boron dihydride	bh2
42	BH₂^-	boron dihydride anion	bh2-
43	BH₂⁺	Boron dihydride cation	bh2+
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃	boron trihydride	bh3
48	BH₃^-	boron trihydride anion	bh3-
49	AlH₃⁺	aluminum trihydride cation	alh3+
50	GaH₃	Gallium trihydride	gah3
51	AlH₄^-	Aluminum tetrahydride anion	alh4-
52	C^-	Carbon atom anion	c-
53	Ti^-	Titanium atom anion	ti-
54	Ti⁺	Titanium atom cation	ti+
55	Sn	Tin atom	sn
56	Sn⁺	Tin cation	sn+
57	CH^-	methylidyne anion	ch-
58	CH⁺	Methylidyne cation	ch+
59	SiH^-	silicon monohydride anion	sih-
60	SiH₂	silicon dihydride	sih2
61	SiH₂^-	silicon dihydride anion	sih2-
62	SiH₂⁺	silicon dihydride cation	sih2+
63	GeH₂^-	germylene anion	geh2-
64	SiH₃^-	Silyl anion	sih3-
65	CD₄	methane-d4	cd4
66	CH₂D₂	methane-d2	ch2d2
67	CH₃D	methane-d	ch3d
68	CH₄⁺	Methane cation	ch4+
69	CHD₃	methane-d3	chd3
70	SiH₄⁺	Silane cation	sih4+
71	SnH₄	Stannane	snh4
72	N^-	Nitrogen atom anion	n-
73	P^-	Phosphorus atom anion	p-
74	P⁺	Phosphorus atom cation	p+
75	Sb	Antimony atom	sb
76	NH	Imidogen	nh
77	NH^-	Imidogen anion	nh-
78	NH⁺	imidogen cation	nh+
79	PH^-	phosphorus monohydride anion	ph-
80	PH⁺	phosphorus monohydride cation	ph+
81	AsH⁺	Arsenic monohydride cation	ash+
82	SbH	Antimony monohydride	sbh
83	ND₂	Amidogen-d2	nd2
84	NH₂^-	amino anion	nh2-
85	PH₂	Phosphino radical	ph2
86	PH₂^-	Phosphino anion	ph2-
87	PH₂⁺	Phosphino cation	ph2+
88	AsH₂	Arsenic dihydride	ash2
89	AsH₂⁺	Arsenic dihydride cation	ash2+
90	ND₃	Ammonia-d3	nd3
91	SbH₃	Stibine	sbh3
92	O^-	Oxygen atom anion	o-
93	Cr	Chromium atom	cr
94	Te	Tellurium atom	te
95	Te⁺	Tellurium atom cation	te+
96	DO	Hydroxyl-d	od
97	DS	Mercapto-d	ds
98	TeH	Telluryl radical	teh
99	D₂O	Deuterium oxide	d2o
100	D₂S	Hydrogen sulfide-d2	d2s
101	H₂S^-	Hydrogen sulfide anion	h2s-
102	H₂Te	Hydrogen Telluride	h2te
103	Mn	Manganese atom	mn
104	I	Iodine atom	iodine
105	I^-	Iodine atom anion	iodine-
106	I⁺	Iodine atom cation	iodine+
107	DF	Hydrofluoric acid-d	df
108	DCl	Hydrochloric acid-d	dcl
109	HI	Hydrogen iodide	hi
110	H₂F⁺	dihydrogen fluoride cation	h2f+
111	Ne^-	Neon atom anion	ne-
112	Ar^-	Argon atom anion	ar-
113	Ar⁺	Argon atom cation	ar+
114	Fe	Iron atom	fe
115	Xe	Xenon atom	xe
116	NeH⁺	neon hydrogen cation	neh+
117	XeH⁺	Xenon, protonated	xeh+
118	Co	Cobalt atom	cobalt
119	Ni	Nickel atom	ni
120	Li₂	Lithium diatomic	li2
121	Li₂^-	lithium diatomic anion	li2-
122	Li₂⁺	lithium diatomic cation	li2+
123	NaLi^-	lithium sodium anion	lina-
124	NaLi⁺	lithium sodium cation	lina+
125	LiK	Lithium Potassium	lik
126	NaK	Sodium Potassium	nak
127	K₂	Potassium diatomic	k2
128	Cu₂	Copper diatomic	cu2
129	LiBe	Lithium Beryllium	libe
130	LiMg	Lithium magnesium	limg
131	NaBe	Sodium Beryllium	nabe
132	NaMg	Sodium Magnesium	namg
133	Be₂	Beryllium diatomic	be2
134	Be₂^-	Beryllium diatomic anion	be2-
135	Be₂⁺	Beryllium diatomic cation	be2+
136	Mg₂	Magnesium diatomic	mg2
137	Mg₂^-	magnesium diatomic anion	mg2-
138	Mg₂⁺	magnesium diatomic cation	mg2+
139	Ca₂	Calcium diatomic	ca2
140	B₂^-	Boron diatomic anion	b2-
141	Al₂	Aluminum diatomic	al2
142	Al₂^-	aluminum diatomic anion	al2-
143	Al₂⁺	aluminum diatomic cation	al2+
144	LiBH₄	Lithium borohydride	libh4
145	Al₂H₆	dialane	al2h6
146	LiC	Lithium Carbide	lic
147	BC	boron monocarbide	bc
148	BC^-	boron monocarbide anion	bc-
149	BC⁺	boron monocarbide cation	bc+
150	C₂^-	carbon diatomic anion	c2-
151	SiC	silicon monocarbide	sic
152	SiC^-	silicon monocarbide anion	sic-
153	SiC⁺	silicon monocarbide cation	sic+
154	Si₂	Silicon diatomic	si2
155	Si₂^-	silcon diatomic anion	si2-
156	Si₂⁺	silcon diatomic cation	si2+
157	Ge₂	Germanium diatomic	ge2
158	C₂H⁺	Ethynyl cation	c2h+
159	ZnCH₂	Zinc methylene	znch2
160	CCH₂	vinylidene	vinylidene
161	CuCH₃	monomethyl copper	cuch3
162	ZnCH₃	Zinc monomethyl	znch3
163	CH₃CH	methylmethylene	ch3ch
164	CH₂SiH₂	silaethylene	ch2sih2
165	C₂H₅^-	Ethyl anion	c2h5-
166	C₂H₅⁺	Ethyl cation	c2h5+
167	C₂H₆⁺	ethane cation	c2h6+
168	CH₃SiH₃	methyl silane	ch3sih3
169	GeH₃CH₃	methyl germane	geh3ch3
170	C₂H₇⁺	Ethane, protonated	c2h7+
171	LiN⁺	Lithium Nitride cation	lin+
172	BeN	Beryllium mononitride	ben
173	BeN^-	Beryllium mononitride anion	ben-
174	BN^-	boron nitride anion	bn-
175	AlN^-	aluminum mononitride anion	aln-
176	AlN⁺	aluminum mononitride cation	aln+
177	GaN	Gallium mononitride	gan
178	BN⁺	boron nitride cation	bn+
179	AlN	Aluminum nitride	aln
180	CN⁺	Cyano cation	cn+
181	CP	Carbon monophosphide	cp
182	CP^-	carbon monophosphide anion	cp-
183	CP⁺	carbon monophosphide cation	cp+
184	SiN	Silicon nitride	sin
185	SiN^-	silicon mononitride anion	sin-
186	SiN⁺	silicon mononitride cation	sin+
187	SiP^-	Silicon monophosphide anion	sip-
188	SiP⁺	Silicon monophosphide cation	sip+
189	TiN	Titanium mononitride	tin
190	N₂⁺	diatomic nitrogen cation	n2+
191	PN^-	phosphorus nitride anion	pn-
192	PN⁺	phosphorus nitride cation	pn+
193	P₂	Phosphorus diatomic	p2
194	P₂^-	phosphorus diatomic anion	p2-
195	P₂⁺	phosphorus diatomic cation	p2+
196	AsN	Arsenic mononitride	asn
197	AsP	Arsenic monophosphide	asp
198	SbN	Antimony nitride	sbn
199	As₂	Arsenic diatomic	as2
200	HNB	hydrogen nitrogen boron	hnb
201	HNC	hydrogen isocyanide	hnc
202	HCN^-	Hydrogen cyanide anion	hcn-
203	HCP	Phosphaethyne	hcp
204	NNH	Dinitrogen monohydride	nnh
205	HPO	Hydrogen phosphorus oxide	hpo
206	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
207	CNH₂	Aminomethylidyne radical	cnh2
208	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
209	H₂CN	Dihydrogen cyanide radical	h2cn
210	H₂CN⁺	hydrocyanonium cation	h2cn+
211	HCNH	methyleneazane	hcnh
212	HCNH⁺	N-protonated HCN	hcnh+
213	CH₂PH	Phosphaethene	ch3p
214	P₂H₄	Diphosphine	p2h4
215	CH₃PH₂	Methyl phosphine	ch3ph2
216	CH₃NH₃⁺	protonated methylamine	ch3nh3+
217	NH₃NH₃	Ammonia Dimer	nh3nh3
218	LiO^-	lithium oxide anion	lio-
219	LiO⁺	lithium oxide cation	lio+
220	NaO^-	sodium oxide anion	nao-
221	NaO⁺	sodium oxide cation	nao+
222	CuO	Copper Monoxide	cuo
223	BeO	beryllium oxide	beo
224	BeO^-	Beryllium monoxide anion	beo-
225	BeO⁺	Beryllium monoxide cation	beo+
226	BeS	beryllium sulfide	bes
227	MgO	magnesium oxide	mgo
228	MgO^-	magnesium oxide anion	mgo-
229	MgO⁺	magnesium oxide cation	mgo+
230	MgS	magnesium sulfide	mgs
231	MgS^-	magnesium sulfide anion	mgs-
232	MgS⁺	magnesium sulfide cation	mgs+
233	ZnO	zinc monoxide	zno
234	ZnS	Zinc sulfide	zns
235	BeS^-	Beryllium monosulfide anion	bes-
236	BeS⁺	Beryllium monosulfide cation	bes+
237	BO^-	boron monoxide anion	bo-
238	AlO	Aluminum monoxide	alo
239	AlO^-	Aluminum monoxide anion	alo-
240	AlO⁺	aluminum monoxide cation	alo+
241	BS	boron sulfide	bs
242	BS^-	boron monosulfide anion	bs-
243	BS⁺	boron monosulfide cation	bs+
244	AlS	Aluminum sulfide	als
245	AlS^-	aluminum monosulfide anion	als-
246	AlS⁺	aluminum monosulfide cation	als+
247	BO⁺	boron monoxide cation	bo+
248	CS	carbon monosulfide	cs
249	CS^-	carbon monosulfide anion	cs-
250	CS⁺	carbon monosulfide cation	cs+
251	SiO^-	silicon monoxide anion	sio-
252	SiO⁺	silicon monoxide cation	sio+
253	SiS^-	silicon monosulfide anion	sis-
254	SiS⁺	silicon monosulfide cation	sis+
255	CSe^-	Carbon monoselenide anion	cse-
256	CSe⁺	Carbon monoselenide cation	cse+
257	NS^-	nitrogen sulfide anion	ns-
258	NS⁺	nitrogen sulfide cation	ns+
259	PO^-	phosphorus monoxide anion	po-
260	PO⁺	phosphorus monoxide cation	po+
261	PS^-	phosphorus monosulfide anion	ps-
262	PS⁺	phosphorus monosulfide cation	ps+
263	AsO	Arsenic monoxide	aso
264	O₂⁺	diatomic oxygen cation	o2+
265	SO^-	sulfur monoxide anion	so-
266	S₂^-	sulfur diatomic anion	s2-
267	S₂⁺	sulfur diatomic cation	s2+
268	SeO^-	selenium monoxide anion	seo-
269	SeO⁺	selenium monoxide cation	seo+
270	SeS	Selenium monosulfide	ses
271	SeS^-	selenium monosulfide anion	ses-
272	SeS⁺	selenium monosulfide cation	ses+
273	TeO	Tellurium monoxide	teo
274	Se₂^-	selenium diatomic anion	se2-
275	Se₂⁺	selenium diatomic cation	se2+
276	Te₂	Tellurium diatomic	te2
277	NaOH	sodium hydroxide	naoh
278	MgOH	magnesium hydroxide	mgoh
279	CaOH	Calcium monohydroxide	caoh
280	HCS	Thioformyl radical	hcs
281	HCS^-	Thioformyl anion	hcs-
282	HCS⁺	Thioformyl cation	hcs+
283	HNO^-	Nitrosyl hydride anion	hno-
284	HNS	Sulfur imide	hns
285	HNS^-	Sulfur imide anion	hns-
286	HO₂^-	Hydroperoxy anion	ho2-
287	HS₂	Thiosulfeno radical	hs2
288	HOCH	hydroxycarbene	hoch
289	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
290	CH₃O	Methoxy radical	ch3o
291	CH₃S	thiomethoxy	ch3s
292	NH₃O	Ammonia Oxide	nh3o
293	H₂POH	Phosphinous acid	h2poh
294	H₃PO	Phosphine oxide	h3po
295	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
296	CH₃SeH	Methane selenol	ch3seh
297	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
298	H₂ONH₃	Water Ammonia Dimer	h2onh3
299	LiCl^-	lithium chloride anion	licl-
300	LiCl⁺	lithium chloride cation	licl+
301	NaF^-	sodium fluoride anion	naf-
302	KF	Potassium Fluoride	kf
303	NaCl^-	sodium chloride anion	nacl-
304	NaCl⁺	sodium chloride cation	nacl+
305	KCl	Potassium Chloride	kcl
306	CuF	Copper monofluoride	cuf
307	LiBr^-	lithium bromide anion	libr-
308	LiBr⁺	lithium bromide cation	libr+
309	CuCl	Copper monochloride	cucl
310	NaBr	Sodium Bromide	nabr
311	NaBr^-	sodium bromide anion	nabr-
312	NaBr⁺	sodium bromide cation	nabr+
313	KBr	Potassium Bromide	kbr
314	KI	Potassium Iodide	ki
315	LiF^-	lithium fluoride anion	lif-
316	BeF	Beryllium monofluoride	bef
317	BeF^-	Beryllium monofluoride anion	bef-
318	BeF⁺	Beryllium monofluoride cation	bef+
319	BeCl	beryllium monochloride	becl
320	MgF	Magnesium monofluoride	mgf
321	MgF^-	magnesium fluoride anion	mgf-
322	CaF	Calcium monofluoride	caf
323	MgCl	magnesium monochloride	mgcl
324	MgCl^-	magnesium monochloride anion	mgcl-
325	MgCl⁺	magnesium monochloride cation	mgcl+
326	CaCl	calcium monochloride	cacl
327	ZnF^-	Zinc monofluoride anion	znf-
328	ZnF⁺	Zinc monofluoride cation	znf+
329	ZnCl	Zinc monochloride	zncl
330	BeCl^-	beryllium monochloride anion	becl-
331	BeCl⁺	beryllium monochloride cation	becl+
332	BF^-	Boron monofluoride anion	bf-
333	BF⁺	Boron monofluoride cation	bf+
334	AlF^-	Aluminum monofluoride anion	alf-
335	AlF⁺	Aluminum monofluoride cation	alf+
336	BCl	boron monochloride	bcl
337	BCl^-	boron monochloride anion	bcl-
338	BCl⁺	boron monochloride cation	bcl+
339	AlCl	Aluminum monochloride	alcl
340	AlCl^-	aluminum monochloride anion	alcl-
341	AlCl⁺	aluminum monochloride cation	alcl+
342	BBr	Boron monobromide	bbr
343	AlI	Aluminum monoiodide	ali
344	CF^-	carbon monofluoride anion	cf-
345	CF⁺	carbon monofluoride cation	cf+
346	CCl	carbon monochloride	ccl
347	CCl^-	carbon monochloride anion	ccl-
348	CCl⁺	carbon monochloride cation	ccl+
349	SiF^-	silicon monofluoride anion	sif-
350	SiCl^-	silicon monochloride anion	sicl-
351	SiCl⁺	silicon monochloride cation	sicl+
352	NF	nitrogen fluoride	nf
353	NF^-	nitrogen monofluorine anion	nf-
354	NF⁺	nitrogen monofluoirde cation	nf+
355	NCl^-	nitrogen monochloride anion	ncl-
356	NCl⁺	nitrogen monochloride cation	ncl+
357	PF	phosphorus monofluoride	pf
358	PF^-	phosphorus monofluoride anion	pf-
359	PF⁺	phosphorus monofluoride cation	pf+
360	PCl	phosphorus chloride	pcl
361	PCl^-	phosphorus monochloride anion	pcl-
362	PCl⁺	phosphorus monochloride cation	pcl+
363	NBr	nitrogen monobromide	nbr
364	SbF	Antimony monofluoride	sbf
365	SbCl	Antimony monochloride	sbcl
366	FO^-	flourine oxide anion	fo-
367	FO⁺	fluorine monoxide cation	fo+
368	ClO^-	chlorine monoxide anion	clo-
369	SF^-	sulfur monofluoride anion	sf-
370	SCl^-	sulfur monochloride anion	scl-
371	BrO^-	Bromine monoxide anion	bro-
372	IO	Iodine monoxide	io
373	ClF^-	clorine monofluoride anion	clf-
374	Cl₂^-	chlorine diatomic anion	cl2-
375	BrF^-	bromine fluoride anion	brf-
376	BrF⁺	bromine fluoride cation	brf+
377	BrCl^-	bromine chloride anion	brcl-
378	BrCl⁺	bromine chloride cation	brcl+
379	I₂	Iodine diatomic	i2
380	HCCl	Chloromethylene	hccl
381	CHBr	bromomethylene	chbr
382	DOCl	Hypochlorous acid-d	docl
383	HOBr	Hypobromous acid	hobr
384	HOBr⁺	Hypobromous acid cation	hobr+
385	HOI	Hypoiodous acid	hoi
386	FHF	Hydrogen difluoride	fhf
387	FHF^-	Hydrogen difluoride anion	fhf-
388	NH₂F	monofluoroamine	nh2f
389	H₂F₂	Hydrogen fluoride dimer	h2f2
390	CD₃F	methylfluoride-d3	cd3f
391	CD₃Cl	methyl chloride d3	cd3cl
392	CH₃I	methyl iodide	ch3i
393	SiH₃I	Silyl Iodide	sih3i
394	Ne₂	Neon diatomic	ne2
395	C₃⁺	carbon trimer cation	c3+
396	C₃H₃	Propargyl radical	propargyl
397	C₃H₃^-	Propargyl anion	c3h3-
398	C₃H₃⁺	cyclopropenyl cation	cpr+
399	C₃H₃⁺	Propargyl cation	c3h3+
400	C₃H₅⁺	Allyl cation	allyl+
401	CH₃CHCH	1-propenyl radical	ch3chch
402	Zn(CH₃)₂	dimethyl zinc	dmz
403	SiH₂(CH₃)₂	dimethylsilane	dms
404	CuCN	Copper cyanide	cucn
405	CN₂	3H-Diazirin-3-ylidene	cn2
406	NCN	Cyanoimidogen	ncn
407	N₃^-	azide anion	n3-
408	HCNN	diazomethyl radical	hcnn
409	CH₂N₂	diazirine	ch2n2
410	CH₂NN	diazomethane	ch2nn
411	CH₃CN⁺	Acetonitrile cation	ch3cn+
412	CH₃NC	methyl isocyanide	ch3nc
413	CH₃CHN	methylmethaniminyl radical	ch3chn
414	NHCHNH₂	aminomethanimine	cn2h4
415	C₂H₅N	Aziridine	c2h5n
416	CH₂CHNH₂	aminoethene	aminoethene
417	CH₂NCH₃	N-methylmethanimine	nmm
418	CH₃CHNH	ethanimine	ethanimine
419	NH₂BHNH₂	diaminoborane	nh2bhnh2
420	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
421	CH₃NHCH₃	Dimethylamine	ch3nhch3
422	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
423	Li₂O⁺	dilithium oxide cation	li2o+
424	CNO^-	fulminate	cno-
425	NCO^-	cyanate	nco-
426	SCN	thiocyanato radical	scn
427	SCN^-	thiocyanide anion	scn-
428	BO₂	Boron dioxide	bo2
429	BO₂^-	Boron dioxide anion	bo2-
430	BO₂⁺	Boron dioxide cation	bo2+
431	N₂O⁺	Nitrous oxide cation	n2o+
432	NNS	Nitrogen sulfide	nns
433	PPO	Phosphorus oxide phosphide	ppo
434	CO₂^-	Carbon dioxide anion	co2-
435	CO₂⁺	Carbon dioxide cation	co2+
436	OCS⁺	Carbonyl sulfide cation	cos+
437	SiO₂	silicon dioxide	sio2
438	CS₂^-	Carbon disulfide anion	cs2-
439	CS₂⁺	Carbon disulfide cation	cs2+
440	GeS₂	Germanium disulfide	ges2
441	SCTe	Carbon sulfide Telluride	scte
442	NO₂^-	Nitrogen dioxide anion	no2-
443	PO₂	Phosphorus dioxide	po2
444	PO₂^-	Phosphorus dioxide anion	po2-
445	PO₂⁺	Phosphorus dioxide cation	po2+
446	AsO₂	Aresenic dioxide	aso2
447	O₃^-	Ozone anion	o3-
448	O₃⁺	Ozone cation	o3+
449	SO₂^-	Sulfur dioxide anion	so2-
450	SO₂⁺	Sulfur dioxide cation	so2+
451	S₃^-	Sulfur trimer anion	s3-
452	TeO₂	Tellurium Dioxide	teo2
453	CS₂H⁺	Carbon disulfide, protonated	cs2h+
454	HNCO	Isocyanic acid	hnco
455	HOCN	cyanic acid	hocn
456	HCO₂^-	formate anion	hco2-
457	HNNO	nitrosoazane	hnno
458	HCOO	formate neutral radical	hcoo
459	HOCO⁺	Hydrocarboxyl cation	hoco+
460	HNO₂	Nitrous acid	hno2
461	HNO₂⁺	nitrous acid cation	hno2+
462	CH₂CO⁺	Ketene cation	ch2co+
463	HCCOH	ethynol	hccoh
464	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
465	CH₂O₂	Dioxirane	diox
466	H₂O₃	Hydrogen trioxide	h2o3
467	NaOCH₃	Sodium methoxide	naoch3
468	CH₂CHO	Vinyloxy radical	ch2cho
469	CH₃CO	Acetyl radical	ch3co
470	CH₃CO^-	Acetyl anion	ch3co-
471	CH₃CO⁺	acetyl cation	ch3co+
472	CHONH₂	formamide	formamide
473	CH₂OOH	CH2OOH radical	ch2ooh
474	CH₃OO	methylperoxy radical	ch3oo
475	CH₃OO^-	methylperoxy anion	ch3oo-
476	CH₃OO⁺	methylperoxy cation	ch3oo+
477	CH₂CHOH	ethenol	ch2choh
478	H₂CONH₂⁺	protonated formamide	h2conh2+
479	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
480	CH₂(OH)₂	methanediol	ch2o2h2
481	CH₃OOH	Methyl peroxide	ch3ooh
482	H₂OH₂CO	water formaldehyde dimer	h2oh2co
483	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
484	CH₃CH₂O	Ethoxy radical	ethoxy
485	CH₃OCH₂	methoxymethyl radical	ch3och2
486	CH₃OHH₂O	methanol water dimer	ch3ohh2o
487	H₂OCH₃OH	water methanol dimer	h2och3oh
488	ZnF₂	Zinc difluoride	znf2
489	FCN	Cyanogen fluoride	fcn
490	ClCN	chlorocyanogen	clcn
491	BeF₂	Beryllium fluoride	bef2
492	MgF₂	Magnesium fluoride	mgf2
493	BeCl₂	Beryllium chloride	becl2
494	MgCl₂	Magnesium dichloride	mgcl2
495	CaCl₂	Calcium Chloride	cacl2
496	ZnCl₂	Zinc dichloride	zncl2
497	CaF₂	Calcium difluoride	caf2
498	BrNO	Nitrosyl bromide	brno
499	INO	Nitrosyl iodide	ino
500	CF₂^-	Difluoromethylene anion	cf2-
501	CF₂⁺	Difluoromethylene cation	cf2+
502	CCl₂	dichloromethylene	ccl2
503	CCl₂^-	dichloromethylene anion	ccl2-
504	CCl₂⁺	dichloromethylene cation	ccl2+
505	SiCl₂	Dichlorosilylene	sicl2
506	GeF₂	Germanium difluoride	gef2
507	FOO	Dioxygen monofluoride radical	foo
508	ClOO	chloroperoxy radical	cloo
509	ClOO⁺	chloroperoxy cation	cloo+
510	OClO⁺	Chlorine dioxide cation	oclo+
511	ClS₂	Sulfur chloride	cls2
512	NF₂	Difluoroamino radical	nf2
513	NF₂⁺	Difluoroamino cation	nf2+
514	F₂O	Difluorine monoxide	f2o
515	SF₂^-	sulfur difluoride anion	sf2-
516	SF₂⁺	sulfur difluoride cation	sf2+
517	Cl₂O	Dichlorine monoxide	cl2o
518	SCl₂	Sulfur dichloride	scl2
519	BrOCl	Bromine hypochlorite	brocl
520	BrOBr	Bromine oxide	brobr
521	F₃^-	trifluoride anion	f3-
522	Cl₃^-	trichloride anion	cl3-
523	I₃^-	triiodide	i3-
524	HCCF⁺	fluoroacetylene cation	hccf+
525	HFCO	formyl fluoride	hfco
526	COHCl	Formyl chloride	cohcl
527	COHBr	Formyl bromide	cohbr
528	BHF₂	Difluoroborane	bhf2
529	BHCl₂	Borane, dichloro-	bhcl2
530	HOClO	Chlorous acid	hoclo
531	CH₂FCl	fluorochloromethane	ch2fcl
532	CH₂ClI	chloroiodomethane	ch2cli
533	CH₂BrI	bromoiodomethane	ch2bri
534	CH₂CHF⁺	fluoroethene cation	ch2chf+
535	C₂H₃Cl	Ethene, chloro-	ch2chcl
536	C₂H₃Br	vinyl bromide	c2h3br
537	C₂H₃I	Vinyl iodide	c2h3i
538	CH₃OCl	methyl hypochlorite	ch3ocl
539	C₂H₅F	fluoroethane	c2h5f
540	CH₃CH₂Cl	Ethyl chloride	c2h5cl
541	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
542	KrF₂	Krypton difluoride	krf2
543	XeF₂	Xenon difluoride	xef2
544	C₄⁺	Carbon tetramer cation	c4+
545	C₂H₃CCH	1-Buten-3-yne	c2h3cch
546	C₄H₄	cyclobutadiene	cbd
547	H₂CCCCH₂	Butatriene	h2cccch2
548	C₄H₆	Cyclobutene	c822355
549	C₄H₆	Methylenecyclopropane	c6142730
550	CH₂CCHCH₃	1,2-Butadiene	butad12
551	CH₂CHCHCH₂	1,3-Butadiene	c106990
552	CH₃CCCH₃	2-Butyne	c503173
553	CH₃CHCHCH₂	methylallyl radical	c4h7
554	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
555	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
556	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
557	B(CH₃)₃	trimethylborane	bme3
558	Al(CH₃)₃	trimethyl aluminum	tma
559	C(CH₃)₃	Tert-butyl radical	tbutyl
560	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
561	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
562	CH₃CH(CH₃)CH₃	Isobutane	isobutane
563	SiH(CH₃)₃	trimethylsilane	trimsi
564	C₂N₂⁺	Cyanogen cation	c2n2+
565	P₄	Phosphorus tetramer	p4
566	HCCCN	Cyanoacetylene	hcccn
567	C₃H₃N	acrylonitrile	ch2chcn
568	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
569	CH₅N₃	Guanidine	guanidine
570	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
571	CH₆N₃⁺	guanidinium	ch6n3+
572	C₃H₇N	Cyclopropylamine	cpram
573	C₃H₇N	Azetidine	azet
574	C₂H₈N₂	Ethylenediamine	ethdiam
575	CH₃NHNHCH₃	dimethyl hydrazine	dmh
576	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
577	N(CH₃)₃	Trimethylamine	trimeam
578	As(CH₃)₃	trimethyl arsine	tmas
579	Li₂O₂	dilithium dioxide	li2o2
580	Na₂O₂	disodium dioxide	na2o2
581	B₂O₂	Diboron dioxide	b2o2
582	CO₃	Carbon trioxide	co3
583	CO₃^--	carbonate	co3--
584	NO₃	Nitrogen trioxide	no3
585	NO₃⁺	nitrogen trioxide cation	no3+
586	SO₃^-	Sulfur trioxide anion	so3-
587	SO₃⁺	Sulfur trioxide cation	so3+
588	SeO₃	selenium trioxide	seo3
589	TeO₃	Tellurium trioxide	teo3
590	HCO₃^-	bicarbonate anion	hco3-
591	HSO₃	Hydroxysulfonyl radical	hso3
592	C₂H₂CO	cyclopropenone	c2h2co
593	HCCCHO	2-propynal	hcccho
594	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
595	H₂CO₃	Carbonic acid	h2co3
596	H₂CS₃	thiocarbonic acid	h2cs3
597	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
598	CH₃COO^-	acetate anion	ch3coo-
599	CH₃ONO	Methyl nitrite	ch3ono
600	H₃BO₃	Boric acid	h3bo3
601	H₃CO₃⁺	carbonic acid, protonated	h3co3+
602	C₃H₄O	2-Propyn-1-ol	c107197
603	C₃H₄O	allenol	c9000071
604	C₃H₄O	Cyclopropanone	cpone
605	C₃H₄O	Methylketene	c6004440
606	NH₂CONH₂⁺	Urea cation	urea+
607	NH₂CSNH₂	Thiourea	thiourea
608	C₂H₄O₂	1,3-dioxetane	c2h4o2
609	CH₃COOH	Acetic acid	ch3cooh
610	CH₃OCHO	methyl formate	ch3ocho
611	CHOCH₂OH	hydroxy acetaldehyde	haa
612	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
613	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
614	HCOOHH₂O	Formic acid water dimer	hcoohh2o
615	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
616	CH₃CONH₂	Acetamide	acetamide
617	C₂H₅OO	ethylperoxy radical	c2h5oo
618	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
619	C₃H₆O	Propylene oxide	prox
620	CH₃COCH₃^-	acetone anion	ch3coch3-
621	C₃H₆S	Thietane	thietane
622	C₃H₆S	Thiirane, methyl-	methiirane
623	CH₃CSCH₃	Thioacetone	ch3csch3
624	C₂H₆O₂	1,2-Ethanediol	ethdiol
625	CH₃OOCH₃	dimethylperoxide	dmp
626	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
627	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
628	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
629	HOCH₂CH₂NH₂	monoethanolamine	mea
630	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
631	C₃H₇SH	1-Propanethiol	prsh
632	CH₃CHSHCH₃	2-Propanethiol	isoprsh
633	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
634	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
635	Na₂F₂	Sodium Fluoride Dimer	na2f2
636	Na₂Cl₂	Disodium dichloride	na2cl2
637	C₂F₂	difluoroacetylene	c2f2
638	C₂Cl₂	dichloroacetylene	c2cl2
639	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
640	ClNO₂	Nitryl chloride	clno2
641	BrONO	Bromine nitrite	brono
642	N₂F₂	(Z)-Difluorodiazene	n2f2_z
643	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
644	COFCl	Carbonic chloride fluoride	cofcl
645	CCl₂O	Phosgene	cl2co
646	Cl₂CS	Thiophosgene	cl2cs
647	COBr₂	Carbonic dibromide	cobr2
648	BF₃^-	Borane, trifluoro- anion	bf3-
649	AlF₂Cl	Aluminum chloride difluoride	alclf2
650	AlFCl₂	Aluminum dichloride fluoride	alcl2f
651	AlCl₃	Aluminum trichloride	alcl3
652	BBr₃	Boron tribromide	bbr3
653	AlBr₃	Aluminum Bromide	albr3
654	ClO₃	Chlorine trioxide	clo3
655	ClO₃^-	chlorate anion	clo3-
656	BrO₃^-	Bromate anion	bro3-
657	CF₃	Trifluoromethyl radical	cf3
658	CCl₃	Trichloromethyl radical	ccl3
659	CCl₃^-	Trichloromethyl anion	ccl3-
660	CCl₃⁺	Trichloromethyl cation	ccl3+
661	SiCl₃	trichlorosilyl radical	sicl3
662	SiCl₃⁺	trichlorosilyl cation	sicl3+
663	FOOF	Perfluoroperoxide	foof
664	F₂SO	Thionyl Fluoride	f2so
665	FSSF	Difluorodisulfane	fssf
666	S₂F₂	Thio-thionyl fluoride	s2f2
667	SOCl₂	thionyl chloride	socl2
668	SeOCl₂	selenium oxychloride	seocl2
669	NF₃^-	Nitrogen trifluoride anion	nf3-
670	NF₃⁺	Nitrogen trifluoride cation	nf3+
671	PF₃	Phosphorus trifluoride	pf3
672	AsF₃	Arsenic trifluoride	asf3
673	PCl₃	Phosphorus trichloride	pcl3
674	SbF₃	Antimony Trifluoride	sbf3
675	SbCl₃	Antimony Trichloride	sbcl3
676	PBr₃	Phosphorus tribromide	pbr3
677	AsBr₃	Arsenic tribromide	asbr3
678	ClSSCl	Disulfur dichloride	s2cl2
679	SF₃	Sulfur trifluoride	sf3
680	BrF₃	Bromine trifluoride	brf3
681	IF₃	iodone trifluoride	if3
682	CHF₂Cl	difluorochloromethane	chf2cl
683	CHFCl₂	fluorodichloromethane	chfcl2
684	CDCl₃	trichloromethane-d	cdcl3
685	SiHCl₃	Trichlorosilane	sihcl3
686	CHF₂I	difluoroiodomethane	chf2i
687	CHFClI	fluorochloroiodomethane	chfcli
688	CHCl₂I	dichloroiodomethane	chcl2i
689	CHClBr₂	Methane, dibromochloro-	chclbr2
690	CHBr₃	bromoform	chbr3
691	CHI₃	Iodoform	chi3
692	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
693	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
694	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
695	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
696	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
697	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
698	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
699	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
700	CH₃COF	Acetyl fluoride	ch3cof
701	CH₂ClCHO	chloroacetaldehyde	ch2clcho
702	CH₃COCl	Acetyl Chloride	ch3cocl
703	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
704	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
705	CH₂CFCH₃	2-fluoropropene	2fpro
706	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
707	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
708	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
709	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
710	CH₃CH₂CH₂Br	n-propyl bromide	prbr
711	CH₃CHBrCH₃	i-propyl bromide	iprbr
712	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
713	C₅H₅	cyclopentadienyl radical	c5h5
714	C₅H₅^-	cylopentadienyl anion	c5h5-
715	C₅H₆	1,3-Cyclopentadiene	c542927
716	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
717	C₅H₆	3-Penten-1-yne, (E)-	c2004695
718	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
719	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
720	C₅H₆	Cyclopropylacetylene	c6746947
721	C₅H₇	1,3-pentadienyl radical	pdyl
722	C₅H₇	cyclopentenyl radical	cpyl
723	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
724	C₅H₈	1,2-Pentadiene	c591957
725	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
726	C₅H₈	1,3-Pentadiene, (E)-	c2004708
727	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
728	C₅H₈	1,4-Pentadiene	c591935
729	C₅H₈	1-pentyne	a1pentyne
730	C₅H₈	2,3-Pentadiene	c591968
731	C₅H₈	Cyclobutane, methylene-	c1120565
732	C₅H₈	Cyclopentene	c142290
733	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
734	C₅H₁₀	1-Butene, 2-methyl-	c563462
735	C₅H₁₀	2-Butene, 2-methyl-	c513359
736	C₅H₁₀	2-Pentene, (E)-	c646048
737	C₅H₁₀	2-Pentene, (Z)-	c627203
738	C₅H₁₀	Cyclopentane	c287923
739	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
740	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
741	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
742	C₅H₁₂	Butane, 2-methyl-	buta2
743	C₅H₁₂	Pentane	pentane
744	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
745	Si(CH₃)₄	tetramethylsilane	tms
746	N₂O₃	Dinitrogen trioxide	n2o3
747	C₃H₂N₂	Malononitrile	c3h2n2
748	C₃H₃N₂	imidazolyl radical	im
749	C₃H₃N₂^-	imidizolyl anion	im-
750	C₂H₃N₃	1H-1,2,4-Triazole	c288880
751	C₄H₄N	pyrrolide radical	c4h4n
752	C₄H₄N^-	pyrrolide anion	c4h4n-
753	C₃H₄N₂	1H-Pyrazole	1hpyraz
754	C₄H₅N	(E)-2-Butenenitrile	c627269
755	C₄H₅N	(Z)-2-Butenenitrile	c1190767
756	C₄H₅N	2H-pyrrole	pyrrole2
757	C₄H₅N	3H-pyrrole	pyrrole3
758	C₄H₅N	Cyclopropanecarbonitrile	c5500210
759	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
760	C₃H₆N₂	3-Aminopropionitrile	c151188
761	C₅H₈	Bicyclo[2.1.0]pentane	c185944
762	C₅H₈	Spiropentane	c157404
763	C₄H₉N	Cyclobutylamine	cbam
764	C₄H₉N	Pyrrolidine	pyrrolidine
765	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
766	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
767	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
768	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
769	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
770	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
771	C₃O₂⁺	Carbon suboxide cation	c3o2+
772	CaCO₃	Calcium Carbonate	caco3
773	ONONO	Nitrosyl nitrite	onono
774	PO₄^---	phosphate	po4---
775	SO₄^--	sulfate	so4--
776	HOONO₂	peroxy nitric acid	hoono2
777	HSO₄^-	bisulfate anion	hso4-
778	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
779	C₃H₂O₂	Propiolic acid	c3h2o2
780	CHOCOOH	oxo acetic acid	oaa
781	H₂SO₄	Sulfuric acid	h2so4
782	H₂SeO₄	Selenic acid	h2seo4
783	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
784	CH₃NO₃	Methyl nitrate	ch3no3
785	H₃PO₄	Phosphoric Acid	h3po4
786	C₄H₄O⁺	Furan cation	furan+
787	C₄H₄S	Thiophene	furans
788	C₃H₄O₂	β–Propiolactone	beta
789	C₃H₄O₂	2-Propenoic acid	propenoic2
790	C₃H₄O₂	Methyl glyoxal	megly
791	C₃H₄O₂	propanedial	propanedial
792	C₃H₄O₂	propenalol	propenalol
793	HOCHCCHOH	allenediol	aldiol
794	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
795	C₂H₄O₃	trioxolane124	triox
796	HOCH₂COOH	Hydroxyacetic acid	hac
797	CH₂CHCONH₂	Acrylamide	c79061
798	CH₅N₃S	Hydrazinecarbothioamide	c79196
799	H₂NCH₂COOH	Glycine	glycine
800	C₄H₆O	cis-2-butenal	butenal2c
801	C₄H₆O	Cyclobutanone	cbutone
802	C₄H₆O	Furan, 2,3-dihydro-	furan23h
803	C₄H₆O	Furan, 2,5-dihydro-	furan25h
804	CH₂CHOCHCH₂	Vinyl ether	vinylether
805	CHOCHCHCH₃	2-Butenal	butenal2
806	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
807	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
808	C₂H₆N₂O	Urea, methyl-	c598505
809	C₃H₆O₂	1,3-Dioxolane	dioxolane
810	CH₃CH₂COOH	Propanoic Acid	propanoic
811	CH₃COOCH₃	methyl acetate	aame
812	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
813	C₃H₇NO	dimethylformamide	dmf
814	C₃H₇NO	Propanamide	propanam
815	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
816	C₄H₈O	Cyclobutanol	c2919235
817	C₄H₈O	Furan, tetrahydro-	thf
818	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
819	CH₃COCH₂CH₃	2-Butanone	buta2one
820	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
821	CHOCH₂CH₂CH₃	Butanal	butanal
822	C₃H₈O₂	1,3-Propanediol	c504632
823	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
824	C₃H₈O₂	Methane, dimethoxy-	c109875
825	C₃H₈O₂	Propylene glycol	c57556
826	C₃H₈S₂	1,3-Propanedithiol	c109808
827	C₄H₁₀O	1-Butanol	butanol1
828	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
829	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
830	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
831	C₄H₁₀O	Propane, 2-methoxy-	c598538
832	C₄H₁₀O⁺	1-Butanol cation	butanol1+
833	C₂H₅SC₂H₅	Diethyl sulfide	etset
834	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
835	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
836	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
837	FNO₃	Fluorine nitrate	fno3
838	ClONO₂	Chlorine nitrate	clono2
839	TiCl₄	Titanium tetrachloride	ticl4
840	ClO₄^-	perchlorate anion	clo4-
841	BF₄^-	tetrafluoroboron anion	bf4-
842	ClFO₃	Perchloryl fluoride	clfo3
843	SO₂F₂	Sulfuryl fluoride	so2f2
844	SO₂Cl₂	Sulfuryl chloride	so2cl2
845	F₃NO	Nitrogen trifluoride oxide	f3no
846	F₃PO	Phosphoryl fluoride	pf3o
847	Cl₃PO	Phosphoryl chloride	pcl3o
848	CF₄	Carbon tetrafluoride	cf4
849	SiF₄	Silicon tetrafluoride	sif4
850	CFCl₃	Trichloromonofluoromethane	cfcl3
851	CCl₄⁺	Carbon tetrachloride cation	ccl4+
852	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
853	SiCl₄	Silane, tetrachloro-	sicl4
854	CF₃I	trifluoroiodomethane	cf3i
855	CBrCl₃	Methane, bromotrichloro-	cbrcl3
856	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
857	GeCl₄	Germanium Tetrachloride	gecl4
858	CFClBrI	fluorochlorobromoiodomethane	cfclbri
859	CF₂I₂	difluorodiiodomethane	cf2i2
860	CCl₂I₂	dichlorodiiodomethane	ccl2i2
861	CBr₃I	tribromoiododmethane	cbr3i
862	CI₄	tetraiodomethane	ci4
863	SiI₄	silicon tetraiodide	sii4
864	C₂HF₃	Trifluoroethylene	c2hf3
865	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
866	CHClCCl₂	Trichloroethylene	chclccl2
867	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
868	HClO₄	perchloric acid	hclo4
869	HSO₃F	Fluorosulfonic acid	hso3f
870	CF₃OH	trifluoromethanol	cf3oh
871	CHClCCHCl	1,3-dichloroallene	chclcchcl
872	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
873	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
874	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
875	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
876	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
877	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
878	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
879	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
880	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
881	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
882	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
883	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
884	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
885	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
886	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
887	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
888	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
889	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
890	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
891	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
892	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
893	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
894	C₄H₉F	1-fluorobutane	butaf1
895	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
896	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
897	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
898	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
899	XeF₄	Xenon tetrafluoride	xef4
900	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
901	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
902	C₆H₄	Benzyne	benzyne
903	C₆H₅	phenyl	phenyl
904	C₆H₅^-	phenyl anion	phenyl-
905	C₆H₆	2,4-Hexadiyne	hexadiyne
906	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
907	C₆H₆	Trimethylenecycopropane	tmcp
908	C₆H₆⁺	Benzene cation	c6h6+
909	C₆H₈	(E)-hexa-1,3,5-triene	c821078
910	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
911	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
912	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
913	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
914	C₆H₈	3-Methylenecyclopentene	c930267
915	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
916	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
917	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
918	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
919	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
920	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
921	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
922	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
923	C₆H₁₀	1-Hexyne	hexyne1
924	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
925	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
926	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
927	C₆H₁₀	2-Hexyne	c764352
928	C₆H₁₀	cyclohexene	cyclohexene
929	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
930	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
931	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
932	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
933	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
934	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
935	C₆H₁₂	(E)-2-Hexene	e2hexene
936	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
937	C₆H₁₂	(E)-hex-3-ene	e3hexene
938	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
939	C₆H₁₂	(Z)-hex-2-ene	z2hexene
940	C₆H₁₂	(Z)-hex-3-ene	z3hexene
941	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
942	C₆H₁₂	3-methylenepentane	c760214
943	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
944	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
945	C₆H₁₂	Cyclohexane	cyclohexane
946	C₆H₁₂	Cyclopentane, methyl-	c96377
947	C₆H₁₂	Ethylcyclobutane	c4806615
948	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
949	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
950	C₆H₁₄	Hexane	hexane
951	C₆H₁₄	Pentane, 2-methyl-	penta2
952	C₆H₁₄	Pentane, 3-methyl-	penta3
953	C₄N₂	2-Butynedinitrile	c4n2
954	C₂H₂N₄	sym-tetrazine	ttz
955	C₃H₃N₃	1,3,5-Triazine	triazine135
956	CH₃N₅	5-Aminotetrazole	c4418615
957	C₄H₄N₂	1,3-Diazine	diazine13
958	C₄H₄N₂	Pyrazine	pyrazine
959	C₄H₄N₂	Pyridazine	pyridazine
960	C₄H₄N₂	Succinonitrile	c110612
961	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
962	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
963	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
964	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
965	C₅H₅N	E-2,4-pentadienenitrile	bdcn
966	C₅H₅N	Pyridine	pyridine
967	B₃N₃H₆	borazine	borazine
968	C₆H₆	Fulvene	fulvene
969	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
970	C₅H₇N	(E)-2-Pentenenitrile	c26294984
971	C₅H₇N	(E)-3-Pentenenitrile	c16529661
972	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
973	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
974	C₅H₇N	Cyclobutanecarbonitrile	c4426113
975	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
976	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
977	C₅H₉N	Pentanenitrile	c110598
978	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
979	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
980	C₅H₁₁N	Cyclopentanamine	cypentam
981	C₅H₁₁N	Piperidine	piper
982	C₄H₁₂N₂	1,2-Butanediamine	c4426486
983	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
984	Li₂CO₃	Lithium Carbonate	li2co3
985	Na₂CO₃	Sodium Carbonate	na2co3
986	C₂O₄^--	oxalate anion	c2o4
987	C₂H₃NO₃	Oxamic acid	oxamic
988	C₄H₄O₂	2(5H)-Furanone	furanone
989	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
990	C₂H₄N₂O₂	Oxalamide	oxalamide
991	C₂H₄CO₃	Ethylene carbonate	etco3
992	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
993	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
994	C₄H₅NO	3-Methylisoxazole	isox3m
995	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
996	C₄H₅NS	4-Methylthiazole	c693958
997	C₅H₆O	2-methylfuran	furan2m
998	C₅H₆O	3-Methylfuran	furan3m
999	C₅H₆S	Thiophene, 2-methyl-	c554143
1000	C₅H₆S	Thiophene, 3-methyl-	c616444
1001	C₄H₆O₂	2,3-Butanedione	c431038
1002	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1003	C₄H₆O₂	Crotonic Acid	crot
1004	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1005	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1006	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1007	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1008	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1009	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1010	C₄H₆OS	Vinyl sulfoxide	c1115157
1011	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1012	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1013	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1014	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1015	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1016	C₄H₇NO	2-Pyrrolidinone	c616455
1017	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1018	C₄H₇NO	Methacrylamide	c79390
1019	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1020	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1021	C₃H₇ONO	Propyl nitrite	prono
1022	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1023	CH₃CH(NH₂)COOH	Alanine	alanine
1024	CH₃NHCH₂COOH	Sarcosine	sarcosine
1025	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1026	NH₂COOC₂H₅	Urethane	urethane
1027	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1028	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1029	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1030	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1031	C₄H₈O₂	1,3-Dioxane	dioxan13
1032	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1033	C₄H₈O₂	1,4-Dioxane	dioxan14
1034	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1035	C₄H₈OS	s-Ethyl thioacetate	c625605
1036	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1037	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1038	C₄H₉NO	Butanamide	c541355
1039	C₄H₉NO	Propanamide, 2-methyl-	c563837
1040	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1041	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1042	C₅H₁₀O	2-Pentanone	mpk
1043	C₅H₁₀O	Cyclopentanol	c96413
1044	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1045	C₅H₁₀O	Pentanal	pal
1046	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1047	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1048	C₅H₁₀S	Cyclopentanethiol	c1679078
1049	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1050	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1051	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1052	C₄H₁₀O₂	1,3-Butanediol	budiol13
1053	C₄H₁₀O₂	1,4-Butanediol	budiol14
1054	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1055	C₄H₁₀OS	Diethyl sulfoxide	c70291
1056	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1057	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1058	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1059	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1060	C₅H₁₂O	1-Pentanol	pentanol1
1061	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1062	C₅H₁₂O	2-Pentanol	peol2
1063	C₅H₁₂O	3-Pentanol	pentan3ol
1064	C₅H₁₂O	Butane, 1-methoxy-	meobu
1065	C₅H₁₂O	Propane, 1-ethoxy-	proet
1066	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1067	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1068	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1069	C₅H₁₂S	1-Pentanethiol	c110667
1070	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1071	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1072	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1073	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1074	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1075	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1076	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1077	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1078	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1079	B₂F₄	Diboron tetrafluoride	b2f4
1080	C₂F₄	Tetrafluoroethylene	c2f4
1081	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1082	C₂FCl₃	fluorotrichloroethene	c2fcl3
1083	C₂Cl₄	Tetrachloroethylene	c2cl4
1084	AsF₅	Arsenic pentafluoride	asf5
1085	PCl₅	Phosphorus pentachloride	pcl5
1086	SF₅	Sulfur pentafluoride	sf5
1087	SbCl₅	Antimony pentachloride	sbcl5
1088	BrF₅	bromine pentafluoride	brf5
1089	ClF₅	chlorinepentafluoride	clf5
1090	CF₃CHO	trifluoroacetaldehyde	cf3cho
1091	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1092	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1093	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1094	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1095	CF₃COOH	trifluoroacetic acid	cf3cooh
1096	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1097	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1098	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1099	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1100	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1101	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1102	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1103	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1104	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1105	C₆H₅CH₂	benzyl radical	benzyl
1106	C₆H₅CH₃	toluene	toluene
1107	C₇H₈	cycloheptatriene	cht
1108	C₇H₈	Norbornadiene	norbor
1109	C₇H₈	Quadricyclane	qucy
1110	C₇H₁₂	Norbornane	nor
1111	C₇H₁₄	cycloheptane	c7h14
1112	C₇H₁₆	2-methylhexane	2mhex
1113	C₇H₁₆	3-methylhexane	hex3m
1114	C₇H₁₆	heptane	heptane
1115	C₆H₇N	2-Methylpyridine	mp
1116	C₆H₅NH₂	aniline	aniline
1117	C₆H₁₃N	2-Methylpiperidine	pip2m
1118	C₆H₁₃N	cyclohexanamine	cham
1119	C₆H₁₅N	triethylamine	tea
1120	N₂O₅	Dinitrogen pentoxide	n2o5
1121	C₄H₂O₃	Maleic Anhydride	malan
1122	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1123	C₆H₅O	phenoxy radical	phenoxy
1124	C₅H₅NO	2(1H)-Pyridinone	c72762006
1125	C₅H₅NO	2(3H)-Pyridinone	c9000048
1126	C₅H₅NO	2(5H)-Pyridinone	c9000037
1127	C₅H₅NO	2-Pyridinol	c109104
1128	C₅H₅NO	3(2H)-Pyridinone	c9000004
1129	C₅H₅NO	3(4H)-Pyridinone	c9000026
1130	C₅H₅NO	3(6H)-Pyridinone	c9000015
1131	C₅H₅NO	3-Pyridinol	c109002
1132	C₅H₅NO	4(1H)-Pryidinone	c9000060
1133	C₅H₅NO	4(3H)-Pryidinone	c9000059
1134	C₅H₅NO	4-Pyridinol	c626642
1135	C₆H₅OH	phenol	phenol
1136	C₆H₆O	2,4-Cyclohexadienone	c24599573
1137	C₆H₅SH	Benzenethiol	phsh
1138	HO₂CCHNH₂CH₂OH	Serine	serine
1139	C₄H₈O₂S	Sulfolane	sulfolane
1140	CH(C₂H₃)₃	trivinyl methane	tvm
1141	C₆H₁₀O	cyclohexanone	chexo
1142	C₆H₁₂O	hexanal	c6h12o
1143	C₃H₇OC₃H₇	di-n-propyl ether	propr
1144	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1145	SF₅Cl	sulfur chloropentafluoride	sf5cl
1146	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1147	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1148	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1149	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1150	C₆H₅F	Fluorobenzene	bzf
1151	C₆H₅Cl	chlorobenzene	bzcl
1152	C₆H₅Br	bromobenzene	bzbr
1153	C₈H₆	Calicene	calicene
1154	C₆H₅CCH	phenylacetylene	phac
1155	C₈H₆	benzocyclobutadiene	bcbd
1156	C₈H₆	Pentalene	pentalene
1157	C₆H₅CHCH₂	Styrene	styrene
1158	C₈H₈	cyclooctatetraene	cot
1159	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1160	CH₃C₆H₄CH₃	meta-xylene	mxylene
1161	CH₃C₆H₄CH₃	paraxylene	pxylene
1162	C₈H₁₆	cyclooctane	cyclooct
1163	C₈H₁₈	Octane	c8h18
1164	C₆H₅CN	phenyl cyanide	phcn
1165	C₆H₁₂N₂	Triethylenediamine	ted
1166	C₄O₄^--	squarate dianion	c4o4--
1167	S₈	Octasulfur	s8
1168	C₆H₄O₂	parabenzoquinone	pbq
1169	C₄H₄N₂O₂	Uracil	uracil
1170	C₆H₅OCH₃	Anisole	anisole
1171	C₆H₁₂O₂	Methyl pivalate	c598981
1172	C₆H₁₂O₂	Hexanoic acid	hexa
1173	C₄F₄	tetrafluorcyclobutadiene	c4f4
1174	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1175	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1176	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1177	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1178	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1179	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1180	C₂F₆	hexafluoroethane	c2f6
1181	IF₇	Iodine heptafluoride	if7
1182	C₆H₄F₂	metadifluorobenzene	mdfb
1183	C₆H₄F₂	orthodifluorobenzene	odfb
1184	C₉H₈	Indene	indene
1185	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1186	C₉H₁₂	n-propyl benzene	prbz
1187	C(CN)₄	tetracyanomethane	c5n4
1188	C₅H₄N₄	purine	purine
1189	C₈H₇N	Indole	indole
1190	C₆H₅NO₂	Nitrobenzene	c6h5no2
1191	C₆H₅COOH	benzoic acid	benzo
1192	CH₃COC₆H₅	acetophenone	acph
1193	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1194	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1195	C₁₀H₁₆	adamantane	adamantane
1196	C₆N₄	Tetracyanoethylene	tcne
1197	C₆N₄^-	tetracyanoethylene anion	tcne-
1198	C₄F₆	perfluorobutadiene	c4f6
1199	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1200	C₃F₈	perfluoropropane	c3f8
1201	Fe(CO)₅	Iron pentacarbonyl	ipc
1202	Fe(C₅H₅)₂	ferrocene	fecp2
1203	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1204	C₁₂H₈	Acenaphthylene	acenaph
1205	C₁₂H₁₀	biphenyl	biphenyl
1206	C₁₂H₁₀	Heptalene	heptalene
1207	C₆F₆	hexafluorobenzene	c6f6
1208	C₁₄H₁₀	Anthracene	anth
1209	C₁₄H₁₀	Phenanthrene	phenanthrene
1210	C₁₂H₁₀N₂	azobenzene	azobenzene
1211	C₁₆H₁₀	Pyrene	pyrene
1212	C₁₈H₁₂	Tetracene	tetracene
1213	C₂₄H₁₂	Coronene	coronene

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