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

List of which calculations are completed at PBEPBEultrafine /6-31+G**

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	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Sc	Scandium atom	²D	K_h
41	Sc⁺	Scandium cation	³D	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	ScH	Scandium monohydride	¹Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH	Gallium monohydride	¹Σ	C_∞v
50	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
51	BH₃⁺	boron trihydride cation	²B₂	C_2v
52	BH₃⁺	boron trihydride cation		C_2v
53	AlH₃	aluminum trihydride	¹A₁^'	D_3h
54	AlH₃^-	aluminum trihydride anion		C_3v
55	ScH₃	Scandium trihydride	¹A₁^'	D_3h
56	ScH₃	Scandium trihydride	¹A₁	C_3v
57	BH₄	borohydride	²B₂	C_2v
58	BH₄^-	borohydride anion	¹A₁	T_d
59	C	Carbon atom	³P₀	K_h
60	C	Carbon atom	³P₁	K_h
61	C^-	Carbon atom anion	²D	K_h
62	C⁺	Carbon atom cation	²P	K_h
63	Si	Silicon atom	³P	K_h
64	Si	Silicon atom	¹S	K_h
65	Si^-	Silicon atom anion	⁴S	K_h
66	Si⁺	Silicon atom cation	²P	K_h
67	Ti	Titanium atom	³F	K_h
68	Ge	Germanium atom	³P	K_h
69	Ge^-	Germanium anion	⁴S	K_h
70	Ge⁺	Germanium cation	²P	K_h
71	CH	Methylidyne	²Π_1/2	C_∞v
72	SiH	Silylidyne	²Π	C_∞v
73	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
74	GeH	germylidene	²Π	C_∞v
75	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
76	CH₂	Methylene	³B₁	C_2v
77	CH₂	Methylene	³Σ_G	D_∞h
78	CH₂	Methylene	¹A₁	C_2v
79	CH₂^-	methylene anion	²B₁	C_2v
80	CH₂⁺	methylene cation	²A₁	C_2v
81	CH₂⁺	methylene cation	²Π	D_∞h
82	GeH₂	germylene	¹A₁	C_2v
83	CH₃	Methyl radical	²A₁	D_3h
84	CH₃^-	methyl anion	¹A₁	C_3v
85	CH₃⁺	methyl cation	¹A₁^'	D_3h
86	SiH₃	Silyl radical	²A₁	C_3v
87	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
88	GeH₃	Germyl radical	²A₁	C_3v
89	GeH₃⁺	germyl cation	¹A₁^'	D_3h
90	CH₄	Methane	¹A₁	T_d
91	CH₄^-	Methane anion	²A₁	T_d
92	SiH₂D₂	silane-d2
93	SiH₄	Silane	¹A₁	T_d
94	GeH₄	Germane	¹A₁	T_d
95	SiH₅⁺	Silane, protonated
96	N	Nitrogen atom	⁴S	K_h
97	N⁺	Nitrogen atom cation	³P	K_h
98	P	Phosphorus atom	⁴S	K_h
99	V	Vanadium atom	⁴F	K_h
100	V⁺	Vanadium atom cation	⁵D	K_h
101	As	Arsenic atomic	⁴S	K_h
102	As^-	Arsenic anion	³P	K_h
103	As⁺	Arsenic cation	³P	K_h
104	PH	phosphorus monohydride	³Σ^-	C_∞v
105	AsH	Arsenic monohydride	³Σ	C_∞v
106	NH₂	Amino radical	²B₁	C_2v
107	NH₂⁺	Amino cation	³B₁	C_2v
108	NH₂⁺	Amino cation	¹A₁	C_2v
109	NH₃	Ammonia	¹A₁	C_3v
110	NH₃^-	Ammonia anion	²A₁	C_3v
111	NH₃⁺	ammonia cation	²A₂^"	D_3h
112	PH₃	Phosphine	¹A₁	C_3v
113	PH₃⁺	Phosphine cation	²A₁	C_3v
114	AsH₃	Arsine	¹A₁	C_3v
115	AsH₃⁺	Arsine cation	²A₁	C_3v
116	AsH₄⁺	Arsonium
117	NH₄	Ammonium radical
118	NH₄⁺	ammonium cation	¹A₁	T_d
119	PH₄	Phosphoranyl radical
120	PH₄⁺	phosphonium cation
121	O	Oxygen atom	³S	K_h
122	O⁺	Oxygen atom cation	⁴S	K_h
123	S	Sulfur atom	³P	K_h
124	S	Sulfur atom
125	S^-	Sulfur atom anion	²P	K_h
126	S⁺	Sulfur atom cation	⁴S	K_h
127	Se	Selenium atom	³P	K_h
128	Se^-	Selenium atom anion	²P	K_h
129	Se⁺	Selenium atom cation	⁴S	K_h
130	OH	Hydroxyl radical	²Π	C_∞v
131	OH^-	hydroxide anion	¹Σ	C_∞v
132	OH⁺	hydoxyl cation	³Σ	C_∞v
133	HS	Mercapto radical	²Π	C_∞v
134	HS^-	mercapto anion	¹Σ	C_∞v
135	HS⁺	sulfur monohydride cation	³Σ	C_∞v
136	CrH	Chromium hydride	⁶Σ	C_∞v
137	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
138	HSe	Selenium monohydride	²Π	C_∞v
139	HSe^-	selenium monohydride anion	¹Σ	C_∞v
140	HSe⁺	selenium monohydride cation	³Σ	C_∞v
141	H₂O	Water	¹A₁	C_2v
142	H₂O^-	water anion	²A₁	C_2v
143	H₂O^-	water anion	²A^'	C_s
144	H₂O⁺	water cation	²B₁	C_2v
145	HDO	Water-d1	¹A₁	C_2v
146	H₂S	Hydrogen sulfide	¹A₁	C_2v
147	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
148	H₂Se	Hydrogen selenide	¹A₁	C_2v
149	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
150	H₃O⁺	hydronium cation	¹A₁	C_3v
151	H₃S⁺	Sulfonium cation	¹A₁	C_3v
152	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
153	F	Fluorine atom	²P	K_h
154	F^-	Fluorine atom anion	¹S	K_h
155	F⁺	Fluorine atom cation	³S	K_h
156	F⁺	Fluorine atom cation	¹D	K_h
157	Cl	Chlorine atom	²P	K_h
158	Cl^-	Chlorine atom anion	¹S	K_h
159	Cl⁺	Chlorine atom cation	³P	K_h
160	Cl⁺	Chlorine atom cation	¹D	K_h
161	Br	Bromine atom	²P	K_h
162	Br^-	Bromine atom anion	¹S	K_h
163	Br⁺	Bromine atom cation	³P	K_h
164	HF	Hydrogen fluoride	¹Σ	C_∞v
165	HF^-	hydrogen fluoride anion	²Σ	C_∞v
166	HF⁺	hydrogen fluoride cation	²Π	C_∞v
167	HCl	Hydrogen chloride	¹Σ	C_∞v
168	HCl^-	hydrogen chloride anion	²Σ	C_∞v
169	HCl⁺	hydrogen chloride cation	²Π	C_∞v
170	HBr	hydrogen bromide	¹Σ	C_∞v
171	HBr^-	hydrogen bromide anion	²Σ	C_∞v
172	HBr⁺	hydrogen bromide cation	²Π	C_∞v
173	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
174	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
175	Ne	Neon atom	¹S	K_h
176	Ne	Neon atom
177	Ne⁺	Neon atom cation	²P	K_h
178	Ar	Argon atom	¹S	K_h
179	Kr	Krypton atom	¹S	K_h
180	Kr⁺	Krypton cation	²P	K_h
181	HeLi⁺	Helium Lithium cation
182	NeH	neon hydrogen	²Σ	C_∞v
183	ArH⁺	Argon hydride cation	¹Σ	C_∞v
184	KrH⁺	Protonated Krypton	¹Σ	C_∞v
185	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
186	NaLi	lithium sodium	¹Σ	C_∞v
187	Na₂	Sodium diatomic	¹Σ_g	D_∞h
188	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
189	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
190	NaK⁺	Sodium Potassium diatomic cation		1
191	BeMg	Beryllium Magnesium	¹Σ	C_∞v
192	LiB	Lithium boride	³Π	C_∞v
193	LiAl	Lithium Aluminum
194	NaAl	Sodium aluminum	¹Σ	C_∞v
195	BeB	Beryllium monoboride	²Π	C_∞v
196	B₂	Boron diatomic	³Σ_g	D_∞h
197	B₂	Boron diatomic	¹Σ_g	D_∞h
198	B₂	Boron diatomic	⁵Σ_u	D_∞h
199	B₂⁺	Boron diatomic cation	²Π	D_∞h
200	BAl	Boron Aluminum	³Σ	C_∞v
201	BGa	Boron Gallium	³Σ	C_∞v
202	AlGa	Aluminum Gallium	³Σ	C_∞v
203	AlGa	Aluminum Gallium	¹Σ	C_∞v
204	Ga₂	Gallium diatomic	³P_iu
205	HBBH	Diborane(2)	³Σ_G	D_∞h
206	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
207	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
208	B₂H₆	Diborane	¹A_g	D_2h
209	B₂H₆⁺	Diborane cation
210	Ga₂H₆	digallane	¹A_G	D_2h
211	BeC	Beryllium Carbide	³Σ^-	C_∞v
212	BeC	Beryllium Carbide
213	CaC	Calcium monocarbide
214	AlC	Aluminum carbide	⁴Σ	C_∞v
215	BSi	Boron silicide	⁴Σ	C_∞v
216	BSi	Boron silicide	²Σ	C_∞v
217	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
218	C₂	Carbon diatomic	³Σ_g^-
219	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
220	SiC	silicon monocarbide	¹Σ	C_∞v
221	GeC	Germanium monocarbide	¹Σ	C_∞v
222	SiGe	Silicon Germanium
223	C₂H	Ethynyl radical	²Σ	C_∞v
224	C₂H^-	Ethynyl anion	¹Σ	C_∞v
225	C₂H₂	Acetylene	¹Σ_g	D_∞h
226	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
227	C₂H₂⁺	acetylene cation
228	H₂CC^-	vinylidene anion
229	HCCH^-	acetylene anion
230	HCCH^-	acetylene anion
231	Si₂H₂	disilyne
232	Si₂H₂	disilyne
233	Si₂H₂	disilyne
234	Si₂H₂	disilyne
235	CH₃Li	methyl lithium	¹A₁	C_3v
236	CH₂BH	methyleneborane	¹A₁	C_2v
237	C₂H₃	vinyl	²A^'	C_s
238	C₂H₃^-	vinyl anion	¹A^'	C_s
239	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
240	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
241	C₂H₄	Ethylene	¹A_g	D_2h
242	C₂H₄^-	Ethylene anion	²A_g	C_2h
243	C₂H₄⁺	Ethylene cation	²B₃	D₂
244	Si₂H₄	Disilene
245	Si₂H₄	Disilene
246	Si₂H₄	Disilene
247	CH₃BH₂	methylborane	¹A^'	C_s
248	C₂H₅	Ethyl radical	²A^'	C_s
249	C₂H₆	Ethane	¹A_1g	D_3d
250	Si₂H₆	disilane	¹E_u	D_3d
251	LiN	Lithium Nitride	³Σ	C_∞v
252	LiP	Lithium monophosphide
253	LiP	Lithium monophosphide
254	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
255	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
256	MgN	Magnesium Nitride
257	MgN	Magnesium Nitride
258	BP	Boron monophosphide	³Π	C_∞v
259	BP	Boron monophosphide	¹Σ	C_∞v
260	AlP	Aluminum monophosphide	³Σ	C_∞v
261	AlP	Aluminum monophosphide	³Π	C_∞v
262	AlP	Aluminum monophosphide	¹Σ	C_∞v
263	GaP	Gallium monophosphide	³Σ	C_∞v
264	GaP	Gallium monophosphide	¹Σ	C_∞v
265	GaAs	Gallium arsenide	³Π
266	GaAs	Gallium arsenide	¹Σ
267	BN	boron nitride	³Π	C_∞v
268	BN	boron nitride	¹Σ	C_∞v
269	CN	Cyano radical	²Σ	C_∞v
270	CN^-	cyanide anion	¹Σ	C_∞v
271	SiP	Silicon monophosphide	²Π	C_∞v
272	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
273	N₂	Nitrogen diatomic
274	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
275	PN	Phosphorus mononitride	¹Σ	C_∞v
276	HCN	Hydrogen cyanide	¹Σ	C_∞v
277	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
278	HNC⁺	hydrogen isocyanide cation
279	HCP⁺	Phosphaethyne cation
280	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
281	LiNH₂	lithium amide
282	HBNH	Boranimine	¹Σ	C_∞v
283	H₂NN	Isodiazene
284	N₂H₂	(E)-diazene	¹A_g	C_2h
285	N₂H₂	(Z)-Diazene	¹A₁	C_2v
286	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
287	CH₂NH	Methanimine	¹A^'	C_s
288	CH₂NH⁺	Methanimine cation
289	CHNH₂	aminomethylene
290	CHNH₂⁺	Aminocarbene cation
291	BH₂NH₂	Boranamine
292	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
293	N₂H₄	Hydrazine	¹A	C₂
294	N₂H₄⁺	hydrazine cation	²A_G	C_2h
295	CH₃NH₂	methyl amine	¹A^'	C_s
296	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
297	SiH₃NH₂	Silane, amino
298	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
299	BH₃PH₃	borane phosphine
300	BH₃NH₃	borane ammonia	¹A₁	C_3v
301	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
302	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
303	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
304	N₂H₇⁺	ammonia ammonium dimer
305	LiO	lithium oxide	²Σ	C_∞v
306	LiS	Lithium monosulfide	²Π	C_∞v
307	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
308	NaO	sodium monoxide	²Σ	C_∞v
309	KO	Potassium monoxide	²Σ	C_∞v
310	KO⁺	Potassium monoxide cation	³Σ	C_∞v
311	NaS	Sodium sulfide	²Π	C_∞v
312	LiSe	Lithium monoselenide
313	CaO	Calcium monoxide	¹Σ	C_∞v
314	CaS	Calcium sulfide	¹Σ	C_∞v
315	BO	boron monoxide	²Σ	C_∞v
316	ScO	Scandium monoxide	²Σ	C_∞v
317	GaO	Gallium monoxide	²Σ	C_∞v
318	GaS	Gallium monosulfide
319	CO	Carbon monoxide	¹Σ	C_∞v
320	CO^-	carbon monoxide anion	²Π	C_∞v
321	CO⁺	carbon monoxide cation	²Σ	C_∞v
322	SiO	Silicon monoxide	¹Σ	C_∞v
323	SiS	silicon monosulfide	¹Σ	C_∞v
324	TiO	Titanium monoxide	³Δ	C_∞v
325	CSe	Carbon monoselenide	¹Σ	C_∞v
326	GeO	Germanium monoxide	¹Σ	C_∞v
327	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
328	GeS	Germanium monosulfide	¹Σ	C_∞v
329	SiSe	Silicon Monoselenide
330	SiSe⁺	Silicon Monoselenide cation
331	GeSe	Germanium monoselenide
332	NO	Nitric oxide	²Π	C_∞v
333	NO^-	nitric oxide anion	³Σ	C_∞v
334	NO⁺	nitric oxide cation	¹Σ	C_∞v
335	NS	Mononitrogen monosulfide	²Π	C_∞v
336	PO	Phosphorus monoxide	²Π	C_∞v
337	PS	phosphorus sulfide	²Σ	C_∞v
338	VO	Vanadium monoxide	⁴Σ^-
339	NSe	Nitrogen monoselenide	²Π	C_∞v
340	AsS	Arsenic monosulfide	²Π	C_∞v
341	PSe	Phosphorus monoselenide	²Π	C_∞v
342	AsSe	Arsenic monoselenide	²Π	C_∞v
343	O₂	Oxygen diatomic	³Σ_g	D_∞h
344	O₂^-	oxygen diatomic anion	²Π	D_∞h
345	O₂^--	dioxygen dianion
346	SO	Sulfur monoxide	³Σ	C_∞v
347	SO	Sulfur monoxide	¹Σ	C_∞v
348	SO⁺	sulfur monoxide cation	²Π	C_∞v
349	S₂	Sulfur diatomic	³Σ_g	D_∞h
350	SeO	Selenium monoxide	³Σ	C_∞v
351	Se₂	Selenium diatomic	³Σ_g	D_∞h
352	LiOH	lithium hydroxide	¹Σ	C_∞v
353	KOH	Potassium hydroxide	¹Σ	C_∞v
354	BeOH	beryllium monohydroxide	²A^'	C_s
355	BeOH	beryllium monohydroxide	²Σ	C_∞v
356	HBO	Boron hydride oxide	¹Σ	C_∞v
357	HBS	hydrogen boron sulfide	¹Σ	C_∞v
358	COH	Hydroxymethylidyne
359	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
360	HCO	Formyl radical	²A^'	C_s
361	HCO^-	formyl anion	¹A^'	C_s
362	HCO⁺	Formyl cation	¹Σ	C_∞v
363	HNO	Nitrosyl hydride	¹A^'	C_s
364	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
365	NOH	Hydroxyimidogen	³A^"	C_s
366	NOH⁺	O-protonated nitric oxide	²A^'	C_s
367	HO₂	Hydroperoxy radical	²A^"	C_s
368	HO₂⁺	Hydroperoxy cation	³A^"	C_s
369	HSO⁺	Sulfur Monoxide, S-protonated
370	SOH	Sulfur Hydroxide
371	SOH⁺	Sulfur Monoxide, protonated
372	H₂CO	Formaldehyde	¹A₁	C_2v
373	H₂CO^-	formaldehyde anion	²A^'	C_s
374	H₂CO^-	formaldehyde anion
375	H₂CO⁺	formaldehyde cation	²B₂	C_2v
376	H₂CS	Thioformaldehyde	¹A₁	C_2v
377	H₂CS^-	thioformaldehyde anion
378	H₂CS^-	thioformaldehyde anion
379	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
380	H₂CSe	Selenoformaldehyde
381	H₂NO	nitroxide	²B₁	C_2v
382	H₂NO	nitroxide	²A^'	C_s
383	H₂O₂	Hydrogen peroxide	¹A	C₂
384	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
385	H₂OO	water oxide
386	HOSH	hydrogen thioperoxide
387	H₂S₂	Disulfane	¹A	C₂
388	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
389	H₂Se₂	hydrogen diselenide
390	CH₂OH	Hydroxymethyl radical	²A	C₁
391	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
392	CH₃O^-	methoxy anion	¹A₁	C_3v
393	CH₃O⁺	Methoxy cation	³A₁	C_3v
394	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
395	NH₂OH	hydroxylamine	¹A^'	C_s
396	NH₂OH⁺	Hydroxylamine cation
397	NH₂SH	Thiohydroxylamine
398	NH₂SH	Thiohydroxylamine
399	NH₃S	sulfidoazane
400	CH₃OH	Methyl alcohol	¹A^'	C_s
401	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
402	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
403	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
404	CH₃SH	Methanethiol	¹A^'	C_s
405	CH₃SH⁺	Methanethiol cation	²A^"	C_s
406	SiH₃OH	silanol
407	NH₂OH₂⁺	protonated hydroxylamine
408	NH₃OH⁺	N-protonated hydroxylamine
409	H₂OH₂O	water dimer	¹A^'	C_s
410	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
411	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
412	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
413	LiF	lithium fluoride	¹Σ	C_∞v
414	LiCl	lithium chloride	¹Σ	C_∞v
415	NaF	sodium fluoride	¹Σ	C_∞v
416	NaF⁺	sodium fluoride cation	²Σ	C_∞v
417	NaCl	Sodium Chloride	¹Σ	C_∞v
418	LiBr	Lithium Bromide	¹Σ	C_∞v
419	LiF⁺	lithium fluoride cation	²Π	C_∞v
420	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
421	TiCl	Titanium Monochloride	⁴Σ	C_∞v
422	ZnF	Zinc monofluoride	²Σ	C_∞v
423	CaBr	Calcium monobromide
424	BF	Boron monofluoride	¹Σ	C_∞v
425	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
426	ScF	Scandium monofluoride	¹Σ	C_∞v
427	GaF	Gallium monofluoride	¹Σ	C_∞v
428	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
429	AlBr	Aluminum monobromide
430	GaCl	Gallium monochloride	¹Σ_G	C_∞v
431	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
432	GaBr	Gallium monobromide
433	CF	Fluoromethylidyne	²Π	C_∞v
434	SiF	silicon monofluoride	²Π	C_∞v
435	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
436	SiCl	Clorosilylidyne	²Π	C_∞v
437	CBr	Carbon monobromide	²Π	C_∞v
438	GeF	Germanium monofluoride	²Π	C_∞v
439	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
440	GeCl	Germanium monochloride	²Π	C_∞v
441	GeCl⁺	Germanium monochloride cation
442	SiBr	Silicon monobromide	²Π	C_∞v
443	SiBr⁺	Silicon monobromide cation
444	NCl	nitrogen monochloride	³Σ	C_∞v
445	AsF	Arsenic monofluoride	³Σ	C_∞v
446	AsCl	Arsenic monochloride	³Σ	C_∞v
447	PBr	Phosphorus monobromide
448	FO	Oxygen monofluoride	²Π	C_∞v
449	ClO	Monochlorine monoxide	²Π	C_∞v
450	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
451	SF	Monosulfur monofluoride	²Π	C_∞v
452	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
453	SCl	sulfur monochloride	²Π	C_∞v
454	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
455	BrO	Bromine monoxide	²Π	C_∞v
456	BrO⁺	Bromine monoxide cation
457	SeF	Selenium monofluoride	²Π	C_∞v
458	SBr	Sulfur monobromide radical
459	SBr⁺	Sulfur monobromide cation
460	SeCl	Selenium monochloride	²Π	C_∞v
461	SeBr	Selenium monobromide
462	BrCl	Bromine monochloride	¹Σ	C_∞v
463	F₂	Fluorine diatomic	¹Σ_g	D_∞h
464	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
465	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
466	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
467	ClF⁺	clorine monofluoride cation	²Π	C_∞v
468	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
469	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
470	BrF	Bromine monofluoride	¹Σ	C_∞v
471	Br₂	Bromine diatomic	¹Σ_g	D_∞h
472	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
473	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
474	HCF	Fluoromethylene	¹A^'	C_s
475	HCF	Fluoromethylene	³A^"	C_s
476	HSiF	fluorosilylene
477	HSiCl	Chlorosilylene
478	HSiBr	monobromosilylene
479	HOF	Hypofluorous acid	¹A^'	C_s
480	HOCl	hypochlorous acid	¹A^'	C_s
481	HOCl⁺	hypochlorous acid cation
482	F₂H⁺	Fluorine, protonated	¹A^'	C_s
483	ClFH⁺	Chlorine fluoride, F-protonated
484	FClH⁺	Chlorine fluoride, Cl-protonated
485	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
486	CH₂Br	bromomethyl radical
487	CH₂F	fluoromethyl radical	²A	C_s
488	CH₂F⁺	fluoromethyl cation
489	CH₂Cl⁺	chloromethyl cation
490	CH₂Cl	chloromethyl radical	²A^'	C_s
491	CH₂Cl	chloromethyl radical	²B₁	C_2v
492	NH₂Cl	chloramine	¹A^'	C_s
493	CH₃F⁺	methyl fluoride cation
494	CH₃F	Methyl fluoride	¹A₁	C_3v
495	CH₃Cl	Methyl chloride	¹A₁	C_3v
496	CH₃Cl⁺	Methyl chloride cation
497	SiH₃F	monofluorosilane	¹A₁	C_3v
498	SiH₃Cl	chlorosilane	¹A₁	C₁
499	CH₃Br	methyl bromide	¹A₁	C_3v
500	GeH₃F	monofluorogermane
501	GeH₃Cl	monochlorogermane
502	SiH₃Br	bromosilane	¹A₁	C_3v
503	NH₃Cl⁺	protonated monochloroammonia
504	CH₃ClH⁺	methyl chloride, protonated
505	NH₄Cl	Ammonium chloride
506	LiNe⁺	Lithium Neon cation
507	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
508	Ar₂	Argon diatomic	¹S_g	D_∞h
509	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
510	Li₃	Lithium trimer	²B₂	C_2v
511	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
512	C₃	carbon trimer	¹Σ_g	D_∞h
513	C₃	carbon trimer	¹A₁	C_2v
514	SiC₂	Silicon dicarbide
515	C₃H₃	cyclopropenyl radical	²A^'	C_s
516	C₃H₄	cyclopropene	¹A₁	C_2v
517	CH₂CCH₂	allene	¹A₁	D_2d
518	CH₃CCH	propyne	¹A^'	C_3v
519	C₃H₅	Allyl radical	²A₂	C_2v
520	C₃H₅	Allyl radical	²A^"	C_s
521	C₃H₆	Cyclopropane	¹A₁^'	D_3h
522	CH₂CHCH₃	Propene	¹A^'	C_s
523	C₃H₇	n-Propyl radical	²A^"	C₁
524	C₃H₇⁺	cyclopropane, protonated
525	CH₃CHCH₃	Isopropyl radical	²A	C₂
526	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
527	C₃H₈	Propane	¹A₁	C_2v
528	Si₃H₈	trisilane
529	LiCN	lithium cyanide	¹Σ	C*V LiCN
530	LiCN	lithium cyanide	¹A^'	C_s
531	LiCN	lithium cyanide	¹Σ	C*V LiNC
532	NaCN	Sodium Cyanide	¹Σ	C_∞v
533	NaCN	Sodium Cyanide	¹A	C_s
534	NaCN	Sodium Cyanide	¹Σ	C_∞v
535	KCN	Potassium cyanide	¹Σ	C_∞v
536	KCN	Potassium cyanide	¹Σ	C_∞v
537	KCN	Potassium cyanide	¹A^'	C_s
538	ZnCN	Zinc monocyanide	²Σ	C_∞v
539	ZnNC	Zinc isocyanide	²Σ	C_∞v
540	AlCN	Aluminum monocyanide
541	AlNC	Aluminum isocyanide
542	CNN	Diazocarbene
543	N₃	azide radical	²Π_g	D_∞h
544	N₃⁺	azide cation	³Σ_g	D_∞h
545	N₃⁺	azide cation	³Σ	C_∞v
546	HCCN	cyanomethylene	³A^"	C_s
547	HCCN	cyanomethylene	³Σ	C_∞v
548	HCCN	cyanomethylene
549	HN₃	hydrogen azide	¹A^'	C_s
550	HN₃⁺	Hydrazoic acid cation
551	HNCNH	diiminomethane	¹A	C₂
552	NH₂CN	cyanamide	¹A₁	C_2v
553	HNNNH⁺	1,2-Triazadienium
554	NH₂NN⁺	hydrazoic acid, protonated
555	CH₃CN	Acetonitrile	¹A₁	C_3v
556	CH₃CN^-	acetonitrile anion	²E	C_3v
557	CH₃CN^-	acetonitrile anion	²A^'	C_s
558	CHNCH₂	2H-Azirine
559	CHNHCH	1H-Azirine
560	H₂CCNH	Ethenimine
561	H₂CNCH	methyleneaminomethylene
562	HCCNH₂	Ethynamine
563	HCNCH₂⁺	2H-Azirine cation
564	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
565	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
566	NH₂CNH⁺	cyanamide, cn protonated
567	NH₃CN⁺	cyanamide, amine protonated
568	CH₂CHNH	vinylazine	²A^"	CS cis
569	CH₂CHNH	vinylazine	²A^"	CS trans
570	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
571	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
572	CH₃CH₂NH₂	Ethylamine
573	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
574	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
575	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
576	Li₂O	dilithium oxide	¹Σ_g	D_∞h
577	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
578	Li₂S	dilithium sulfide	¹A₁	C_2v
579	Na₂O	disodium monoxide	¹Σ_g	Linear
580	Na₂O	disodium monoxide	¹A₁	C_2v
581	Na₂S	Sodium sulfide
582	Na₂S	Sodium sulfide
583	LiO₂	Lithium dioxide
584	NaO₂	Sodium superoxide
585	CCO	Dicarbon monoxide	³Σ	C_∞v
586	CCO	Dicarbon monoxide	¹Π	C_∞v
587	NCO	isocyanato radical	²Π	C_∞v
588	N₂O	Nitrous oxide	¹Σ	C_∞v
589	N₂O^-	Nitrous oxide anion	²A^'	C_s
590	CO₂	Carbon dioxide	¹Σ_g	D_∞h
591	OCS	Carbonyl sulfide	¹Σ	C_∞v
592	CS₂	Carbon disulfide	¹Σ_g	D_∞h
593	TiO₂	Titanium dioxide	¹A₁	C_2v
594	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
595	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
596	OCSe	Carbonyl selenide	¹Σ	C_∞v
597	SCSe	Carbon sulfide selenide
598	CSe₂	Carbon diselenide	¹A₁	D_∞h
599	NO₂	Nitrogen dioxide	²A₁	C_2v
600	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
601	NSO	sulfinyl amidogen
602	SNO	Nitrogen oxide sulfide
603	O₃	Ozone	¹A₁	C_s
604	SO₂	Sulfur dioxide	¹A₁	C_2v
605	SSO	Disulfur monoxide	¹A^'	C_s
606	S₃	Sulfur trimer	¹A₁	C_2v
607	S₃	Sulfur trimer
608	S₃⁺	Sulfur trimer cation	²B₂	C_2v
609	SeO₂	Selenium dioxide	¹A₁	C_2v
610	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
611	HCCO	ketenyl radical	²Π	C_∞v
612	HCCO	ketenyl radical	²A^"	C_s
613	HCNO	fulminic acid	¹Σ	C_∞v
614	HCNO	fulminic acid	¹A^'	C_s
615	HNCS	Isothiocyanic acid
616	HSCN	thiocyanic acid	¹A^'	C_s
617	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
618	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
619	HOCO	Hydrocarboxyl radical	¹A^'	cis
620	HOCO	Hydrocarboxyl radical	¹A^'	trans
621	O₃H⁺	protonated ozone	¹A^'	C_s
622	O₃H⁺	protonated ozone
623	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
624	C₂H₂O	Oxirene	¹A₁	C_2v
625	CH₂CO	Ketene	¹A₁	C_2v
626	CH₂CS	Thioketene
627	Be(OH)₂	Beryllium hydroxide
628	Be(OH)₂	Beryllium hydroxide
629	NH₂NO	Nitrosamide	¹A	C₁
630	H₂COO	Dioxymethyl radical	²A^'	C_s
631	H₂COO⁺	dioxymethyl cation	²A^'	C_s
632	HCOOH	Formic acid	¹A^'	C_s
633	HCOOH	Formic acid
634	HSSSH	trisulfane	¹A^'	C_s
635	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
636	BH₃CO	Borane carbonyl	¹A₁	C_3v
637	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
638	CH₂COH⁺	ketene, protonated
639	CH₂NOH	formaldoxime	¹A^'	C_s
640	CH₃NO	nitrosomethane	¹A^'	C_s
641	CNOH₃	1,2-oxaziridine	¹A	C₁
642	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
643	CHSNH₂	thioformamide
644	NHCHSH	Methanimidothioic acid
645	C₂H₄O	Ethylene oxide	¹A₁	C_2v
646	C₂H₄O⁺	ethylene oxide cation
647	CH₃CHO	Acetaldehyde	¹A^'	C_s
648	CH₃CHO⁺	acetaldehyde cation
649	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
650	C₂H₄S	Thiirane	¹A₁	C_2v
651	CH₂CHSH	Ethenethiol
652	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
653	NH₂CHOH⁺	Formamide, O-protonated
654	CH₃SSH	Hydrogen methyl disulfide
655	HSCH₂SH	Methanedithiol
656	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
657	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
658	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
659	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
660	NH₂CH₂OH	aminomethanol
661	CH₃CH₂OH	Ethanol	¹A^'	C_s
662	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
663	CH₃CH₂SH	ethanethiol	¹A^'	C_s
664	CH₃CH₂SH	ethanethiol	¹A	C₁
665	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
666	CH₃SCH₃⁺	dimethyl sulfide cation
667	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
668	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
669	H₂OCH₃OH	water methanol dimer	¹A	C₁
670	CuF₂	Copper difluoride	²Π_g	D_∞h
671	CNF	iso cyanogen fluoride	¹Σ	C_∞v
672	BrCN	Cyanogen bromide	¹Σ	C_∞v
673	FBO	Boron monofluoride monoxide
674	BeBr₂	Beryllium bromide
675	CaBr₂	Calcium dibromide
676	FCO	Carbonyl fluoride	²A^'	C_s
677	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
678	ClCO	carbonyl monochloride	²A^'	C_s
679	BF₂	Boron difluoride radical	²A₁	C_2v
680	FNO	Nitrosyl fluoride	¹A^'	C_s
681	ClNO	Nitrosyl chloride	¹A^'	C_s
682	FNS	Thionitrosyl fluoride	¹A^'	C_s
683	FSN	Thiazyl fluoride	¹A^'	C_s
684	OPCl	Phosphorus oxychloride
685	CF₂	Difluoromethylene	¹A₁	D_∞h
686	CFCl	chlorofluoromethylene	¹A^'	C_s
687	SiF₂	Silicon difluoride	¹A₁	C_2v
688	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
689	GeCl₂	Germanium dichloride	¹A₁	C_2v
690	CBr₂	dibromomethylene	¹A₁	C_2v
691	CBr₂	dibromomethylene	³B₁	C_2v
692	FOO⁺	Fluorine dioxide cation
693	OClO	Chlorine dioxide	²B₁	D_∞h
694	OClO^-	Chlorine dioxide anion	¹A^'	C_s
695	ClSO	Sulfur chloride oxide	²A^"	C_s
696	BrOO	Bromine dioxide
697	OBrO	Bromine dioxide radical	²B₁	C_2v
698	PF₂	Phosphorus difluoride
699	PF₂⁺	Phosphorus difluoride cation
700	FClO	chlorosyl fluoride	¹A^'	C_s
701	ClOF	Chlorine hypofluorite	¹A^'	C_s
702	SF₂	sulfur difluoride	¹A₁	C_2v
703	SeF₂	Selenium difluoride
704	SeCl₂	Selenium Dichloride
705	SBr₂	Sulfur dibromide
706	SeBr₂	Selenium dibromide
707	Br₃^-	tribromide anion
708	SFCl	Sulfur chloride fluoride
709	HCCF	Fluoroacetylene	¹Σ	C_∞v
710	HCCCl	Chloroacetylene	¹Σ	C_∞v
711	HCCBr	bromoacetylene	¹Σ	C_∞v
712	HFCO⁺	formyl fluoride cation	²A^'	C_s
713	CHCl₂	dichloromethyl radical	²B₁	C_2v
714	CHCl₂	dichloromethyl radical	²A^'	C_s
715	CHF₂	difluoromethyl radical	²A	C_s
716	CHF₂⁺	difluoromethyl cation
717	CHFCl	Chlorofluoromethyl radical
718	CHFCl⁺	Chlorofluoromethyl cation
719	CHCl₂⁺	dichloromethyl cation
720	CHBr₂	dibromomethyl radical
721	NHF₂	difluoramine
722	NHCl₂	dichloroamine
723	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
724	SiH₂F₂	difluorosilane
725	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
726	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
727	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
728	CH₂Br₂	dibromomethane	¹A₁	C_2v
729	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
730	CH₃MgBr	Methyl Magnesium Bromide
731	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
732	CH₂FOH	fluoromethanol
733	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
734	CHClCH₃	1-chloroethyl radical	²A	C₁
735	C₂H₅Br	Ethyl bromide	¹A^'	C_s
736	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
737	C₄	Carbon tetramer	³Σ_g	D_∞h
738	C₄	Carbon tetramer
739	C₄H₂	Diacetylene	¹Σ_g	D_∞h
740	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
741	C₄H₄	Tetrahedrane
742	C₄H₆	1-Methylcyclopropene	¹A	C₁
743	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
744	C₄H₈	methylcyclopropane	¹A^'	C_s
745	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
746	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
747	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
748	Li₃N	trilithium nitride	¹A^'	D_3h
749	Li₃N	trilithium nitride	¹A₁	C_3v
750	C₂N₂	Cyanogen	¹Σ_g	D_∞h
751	As₄	Arsenic tetramer	¹A₁	T_d
752	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
753	H₂CNCN	cyanamide, methylene
754	HNCCNH	Ethenediimine
755	CH₃N₃	methyl azide	¹A^'	C_s
756	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
757	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
758	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
759	C₂H₅CN	ethyl cyanide	¹A^'	C_s
760	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
761	H₂NCHCHNH₂	diaminoethylene
762	CH₇N₃	triaminomethane
763	C₄H₈	cyclobutane	¹A₁	D_2d
764	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
765	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
766	N(SiH₃)₃	trisilylamine
767	(CH₃)₃NH⁺	protonated trimethyl amine
768	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
769	K₂O₂	dipotassium dioxide
770	C₃O	Tricarbon monoxide	¹Σ	C_∞v
771	ONNO	NO dimer	¹A_g	trans C2H
772	ONNO	NO dimer	¹A₁	cis C2V
773	S₂N₂	Disulfur dinitride	¹A_G	D_2h
774	CS₃^--	Carbonotrithioate
775	NO₃^-	nitrate anion	¹A₁^'	D_3h
776	SO₃	Sulfur trioxide	¹A₁^'	D_3h
777	SO₃^--	Sulfate dianion
778	S₄	Sulfur tetramer
779	S₄	Sulfur tetramer
780	S₄	Sulfur tetramer
781	HNO₃	Nitric acid	¹A^'	C_s
782	NH₂NO₂	nitramide	¹A^'	C_s
783	C₃H₂O	Propadienal
784	C₃H₂O	Propadienal
785	C₂H₂O₂	Ethanedial	¹A_g	C_2h
786	H₂SO₃	Sulfurous acid	¹A^'	C_s
787	C₂H₃NO	Nitrosoethylene
788	CH₃NCO	methylisocyante
789	HOCH₂CN	cyanomethanol
790	CH₃NO₂	Methane, nitro-	¹A^'	C_s
791	NH₂COOH	Carbamic acid	¹A^'	C_s
792	NH₂COOH	Carbamic acid	¹A	C₁
793	H₃AlO₃	Aluminum hydroxide
794	CH₂CHCHO	Acrolein	¹A^'	C_s
795	CH₂CHCHO	Acrolein
796	NH₂CONH₂	Urea	¹A₁	C_2v
797	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
798	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
799	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
800	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
801	HCOOHH₂O	Formic acid water dimer	¹A	C₁
802	CH₃COCH₂	Acetonyl radical	²A^"	C_s
803	CH₂C(OH)NH₂	1-amino vinyl alchohol
804	CH₃C(OH)=NH	Ethaninidic acid
805	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
806	HCONHCH₃	N-methylformamide	¹A^'	CS cis
807	HCONHCH₃	N-methylformamide	¹A^'	CS trans
808	CH₃CSNH₂	Ethanethioamide
809	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
810	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
811	C₃H₅OH	Cyclopropanol	¹A	C₁
812	C₃H₆O	2-Propen-1-ol	¹A	C₁
813	C₃H₆O	Acetone enol	¹A^'	C_s
814	C₃H₆O	Oxetane	¹A₁	C_2v
815	C₃H₆O	Oxetane	¹A^'	C_s
816	CH₃CH₂CHO	Propanal	¹A^'	C_s
817	CH₃COCH₃	Acetone	¹A₁	C_2v
818	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
819	C₃H₇OH	1-Propanol
820	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
821	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
822	Li₂F₂	Lithium fluoride dimer
823	FNO₂	Nitryl fluoride	¹A₁	C_2v
824	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
825	ClONO	chlorine nitrite	¹A^'	CS cis
826	CF₂O	Carbonic difluoride	¹A₁	C_2v
827	CF₂O⁺	Carbonic difluoride cation
828	BF₃	Borane, trifluoro-	¹A^'	D_3h
829	BF₃⁺	boron trifluoride cation
830	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
831	BClF₂	Chlorodifluoroborane
832	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
833	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
834	BCl₃⁺	Boron Trichloride cation
835	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
836	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
837	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
838	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
839	CF₂Cl	difluorochloromethyl radical
840	SiF₃	Silicon trifluoride radical	²A₁	C_3v
841	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
842	CFCl₂	dichlorofluoromethyl radical
843	CBr₃	tribromomethyl radical
844	ClO₂F	Chloryl fluoride	¹A^'	C_s
845	ClOOCl	Dichlorine dioxide	¹A	C₂
846	SSCl₂	Thiothionyl chloride
847	NF₃	Nitrogen trifluoride	¹A₁	C_3v
848	NCl₃	nitrogen trichloride	¹A₁	C_3v
849	AsCl₃	Arsenous trichloride	¹A₁	C_3v
850	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
851	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
852	ClF₃	Chlorine trifluoride	¹A₁	C_2v
853	HClO₃	Chloric Acid	¹A^'	C_s
854	HClO₃	Chloric Acid	¹A	C₁
855	CHF₃	Methane, trifluoro-	¹A₁	C_3v
856	SiHF₃	trifluorosilane
857	CHCl₃	Chloroform	¹A₁	C_3v
858	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
859	CHFClBr	fluorochlorobromomethane	¹A	C₁
860	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
861	CHBr₂F	dibromofluoromethane
862	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
863	AsF₃H⁺	Arsenic trifluoride, protonated
864	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
865	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
866	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
867	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
868	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
869	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
870	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
871	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
872	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
873	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
874	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
875	CH₂BrCH₂Cl	1-bromo-2-chloroethane
876	CH₂BrCH₂Cl	1-bromo-2-chloroethane
877	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
878	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
879	CH₂CHCH₂F	Allyl Fluoride
880	CH₂CHCH₂F	Allyl Fluoride
881	CH₃CHCHF	trans-1-Fluoro-1-propene
882	CH₂FCH₂OH	2-fluoroethanol
883	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
884	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
885	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
886	CH₂FCH₂CH₃	1-Fluoropropane
887	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
888	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
889	B₅H₉	pentaborane9
890	C₅H₄	pentatetraene
891	C₅H₆	Propellane	¹A₁	D_3h
892	C₅H₈	Bicyclo[1.1.1]pentane
893	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
894	CH₂N₄	1H-Tetrazole	¹A^'	C_s
895	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
896	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
897	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
898	C₄H₅N	Pyrrole	¹A₁	C_2v
899	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
900	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
901	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
902	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
903	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
904	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
905	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
906	B₂O₃	diboron trioxide
907	B₂O₃	diboron trioxide
908	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
909	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
910	CHOOCHO	diformyl ether
911	C₃H₃NO	Isoxazole	¹A^'	C_s
912	C₃H₃NO	Oxazole	¹A^'	C_s
913	C₃H₃NS	Thiazole
914	C₄H₄O	Furan	¹A₁	C₂
915	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
916	C₄H₄Se	selenophene
917	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
918	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
919	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
920	CH₂CHSCHCH₂	Divinyl sulfide
921	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
922	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
923	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
924	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
925	C₄H₁₀O	Methyl propyl ether	¹A	C₁
926	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
927	C₄H₉SH	1-Butanethiol
928	BrONO₂	Bromine nitrate	¹A^'	C_s
929	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
930	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
931	TiF₄	Titanium tetrafluoride	¹A₁	T_d
932	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
933	GeF₄	Germanium tetrafluoride	¹A₁	T_d
934	CCl₄	Carbon tetrachloride	¹A₁	T_d
935	CBrCl₂F	bromodichlorofluoromethane
936	CBr₂ClF	dibromochlorofluoromethane
937	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
938	CFBr₃	fluorotribromomethane	¹A₁	C_3v
939	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
940	CBr₄	Carbon tetrabromide	¹A₁	T_d
941	SiBr₄	Silicon tetrabromide	¹A₁	T_d
942	GeBr₄	Germanium tetrabromide
943	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
944	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
945	SeF₄	Selenium tetrafluoride
946	SCl₄	Sulfur tetrachloride
947	CH₂ClCCCl	1,3-dichloropropyne
948	CHCl₂CCH	3,3-dichloropropyne
949	CHCl₂CHO	dichloroacetaldehyde
950	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
951	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
952	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
953	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
954	CH₂FCH₂CH₂F	1,3-difluoropropane
955	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
956	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
957	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
958	C₂H₂N₂O	Furazan
959	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
960	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
961	C₆H₂	hexatriyne	¹Σ_g	D_∞h
962	C₆H₆	Prismane
963	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
964	C₆H₆	Benzene	¹A_1g	D_6h
965	C₆H₆	Benzvalene	¹A₁	C_2v
966	C₆H₆	Dewar Benzene
967	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
968	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
969	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
970	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
971	C₆H₁₀	3-Hexyne	¹A₁	C_2v
972	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
973	C₆H₁₂	hex-1-ene	¹A^'	C_s
974	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
975	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
976	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
977	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
978	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
979	C₃H₂O₃	vinylene carbonate
980	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
981	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
982	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
983	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
984	C₅H₆O	2H-Pyran
985	C₅H₆O	Pentadienal
986	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
987	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
988	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
989	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
990	C₅H₈O	Cyclopentanone	¹A	C₂
991	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
992	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
993	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
994	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
995	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
996	C₄F₂	difluorobutadiyne
997	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
998	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
999	C₂ClF₃	Ethene, chlorotrifluoro-
1000	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1001	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1002	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1003	C₂Br₄	tetrabromoethene
1004	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1005	SiF₅^-	silicon pentafluoride anion
1006	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1007	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1008	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1009	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1010	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1011	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1012	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1013	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1014	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1015	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1016	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1017	C₄H₈O₂	Butanoic acid	¹A	C₁
1018	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1019	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1020	CH(CN)₃	tricyanomethane
1021	HN=C=C(CN)₂	Dicyanoketenimine
1022	C₅H₄O₂	furfural	¹A^'	OCCO cis
1023	C₅H₄O₂	furfural	¹A^'	OCCO trans
1024	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1025	C₅H₈O₂	Acetylacetone	¹A	C₂
1026	C₇H₁₀	Norbornene
1027	C₆H₁₂O	Oxepane
1028	F₂CCCF₂	tetrafluoroallene
1029	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1030	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1031	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1032	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1033	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1034	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1035	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1036	C₈H₈	cubane	¹A_1G	O_h
1037	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1038	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1039	S₄N₄	Tetrasulfur tetranitride
1040	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1041	C₅H₉NO₂	Proline	¹A	C₁
1042	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1043	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1044	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1045	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1046	C₆H₄Cl₂	1,4-dichlorobenzene
1047	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1048	C₉H₂₀	Nonane	¹A₁	C_2v
1049	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1050	C₃F₆	hexafluoropropene
1051	C₈H₁₈O	1-Octanol
1052	C₁₀H₈	Azulene	¹A₁	C_2v
1053	C₁₀H₈	naphthalene	¹A_g	D_2h
1054	C₁₀H₁₀	bullvalene
1055	C₁₀H₂₂	Decane	¹A_G	C_2h
1056	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1057	C₁₂H₈	biphenylene	¹A_g	D_2h
1058	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1059	S₂F₁₀	disulphur decafluoride
1060	C₁₃H₁₀	Fluorene
1061	C₁₄H₁₄	Bibenzyl	¹A	C₂
1062	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1063	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1064	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	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂	boron dihydride	bh2
43	BH₂^-	boron dihydride anion	bh2-
44	BH₂⁺	Boron dihydride cation	bh2+
45	AlH₂	aluminum dihydride	alh2
46	AlH₂^-	aluminum dihydride anion	alh2-
47	AlH₂⁺	aluminum dihydride cation	alh2+
48	BH₃	boron trihydride	bh3
49	BH₃^-	boron trihydride anion	bh3-
50	AlH₃⁺	aluminum trihydride cation	alh3+
51	GaH₃	Gallium trihydride	gah3
52	AlH₄^-	Aluminum tetrahydride anion	alh4-
53	C^-	Carbon atom anion	c-
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Sn	Tin atom	sn
57	Sn⁺	Tin cation	sn+
58	CH^-	methylidyne anion	ch-
59	CH⁺	Methylidyne cation	ch+
60	SiH^-	silicon monohydride anion	sih-
61	SiH₂	silicon dihydride	sih2
62	SiH₂^-	silicon dihydride anion	sih2-
63	SiH₂⁺	silicon dihydride cation	sih2+
64	GeH₂^-	germylene anion	geh2-
65	SiH₃^-	Silyl anion	sih3-
66	CD₄	methane-d4	cd4
67	CH₂D₂	methane-d2	ch2d2
68	CH₃D	methane-d	ch3d
69	CH₄⁺	Methane cation	ch4+
70	CHD₃	methane-d3	chd3
71	SiH₄⁺	Silane cation	sih4+
72	SnH₄	Stannane	snh4
73	N^-	Nitrogen atom anion	n-
74	P^-	Phosphorus atom anion	p-
75	P⁺	Phosphorus atom cation	p+
76	Sb	Antimony atom	sb
77	NH	Imidogen	nh
78	NH^-	Imidogen anion	nh-
79	NH⁺	imidogen cation	nh+
80	PH^-	phosphorus monohydride anion	ph-
81	PH⁺	phosphorus monohydride cation	ph+
82	AsH⁺	Arsenic monohydride cation	ash+
83	SbH	Antimony monohydride	sbh
84	ND₂	Amidogen-d2	nd2
85	NH₂^-	amino anion	nh2-
86	PH₂	Phosphino radical	ph2
87	PH₂^-	Phosphino anion	ph2-
88	PH₂⁺	Phosphino cation	ph2+
89	AsH₂	Arsenic dihydride	ash2
90	AsH₂⁺	Arsenic dihydride cation	ash2+
91	ND₃	Ammonia-d3	nd3
92	SbH₃	Stibine	sbh3
93	O^-	Oxygen atom anion	o-
94	Cr	Chromium atom	cr
95	Te	Tellurium atom	te
96	Te⁺	Tellurium atom cation	te+
97	DO	Hydroxyl-d	od
98	DS	Mercapto-d	ds
99	TeH	Telluryl radical	teh
100	D₂O	Deuterium oxide	d2o
101	D₂S	Hydrogen sulfide-d2	d2s
102	H₂S^-	Hydrogen sulfide anion	h2s-
103	H₂Te	Hydrogen Telluride	h2te
104	Mn	Manganese atom	mn
105	I	Iodine atom	iodine
106	I^-	Iodine atom anion	iodine-
107	I⁺	Iodine atom cation	iodine+
108	DF	Hydrofluoric acid-d	df
109	DCl	Hydrochloric acid-d	dcl
110	HI	Hydrogen iodide	hi
111	HI⁺	Hydrogen iodide cation	hi+
112	H₂F⁺	dihydrogen fluoride cation	h2f+
113	H₂I⁺	Iodonium	h2i+
114	Ne^-	Neon atom anion	ne-
115	Ar^-	Argon atom anion	ar-
116	Ar⁺	Argon atom cation	ar+
117	Fe	Iron atom	fe
118	Xe	Xenon atom	xe
119	NeH⁺	neon hydrogen cation	neh+
120	XeH⁺	Xenon, protonated	xeh+
121	Co	Cobalt atom	cobalt
122	Ni	Nickel atom	ni
123	Li₂	Lithium diatomic	li2
124	Li₂^-	lithium diatomic anion	li2-
125	Li₂⁺	lithium diatomic cation	li2+
126	NaLi^-	lithium sodium anion	lina-
127	NaLi⁺	lithium sodium cation	lina+
128	LiK	Lithium Potassium	lik
129	NaK	Sodium Potassium	nak
130	K₂	Potassium diatomic	k2
131	Cu₂	Copper diatomic	cu2
132	LiBe	Lithium Beryllium	libe
133	LiMg	Lithium magnesium	limg
134	NaBe	Sodium Beryllium	nabe
135	NaMg	Sodium Magnesium	namg
136	Be₂	Beryllium diatomic	be2
137	Be₂^-	Beryllium diatomic anion	be2-
138	Be₂⁺	Beryllium diatomic cation	be2+
139	Mg₂	Magnesium diatomic	mg2
140	Mg₂^-	magnesium diatomic anion	mg2-
141	Mg₂⁺	magnesium diatomic cation	mg2+
142	Ca₂	Calcium diatomic	ca2
143	B₂^-	Boron diatomic anion	b2-
144	Al₂	Aluminum diatomic	al2
145	Al₂^-	aluminum diatomic anion	al2-
146	Al₂⁺	aluminum diatomic cation	al2+
147	LiBH₄	Lithium borohydride	libh4
148	Al₂H₆	dialane	al2h6
149	LiC	Lithium Carbide	lic
150	BC	boron monocarbide	bc
151	BC^-	boron monocarbide anion	bc-
152	BC⁺	boron monocarbide cation	bc+
153	C₂^-	carbon diatomic anion	c2-
154	SiC	silicon monocarbide	sic
155	SiC^-	silicon monocarbide anion	sic-
156	SiC⁺	silicon monocarbide cation	sic+
157	Si₂	Silicon diatomic	si2
158	Si₂^-	silcon diatomic anion	si2-
159	Si₂⁺	silcon diatomic cation	si2+
160	Ge₂	Germanium diatomic	ge2
161	C₂H⁺	Ethynyl cation	c2h+
162	ZnCH₂	Zinc methylene	znch2
163	CCH₂	vinylidene	vinylidene
164	CuCH₃	monomethyl copper	cuch3
165	ZnCH₃	Zinc monomethyl	znch3
166	CH₃CH	methylmethylene	ch3ch
167	CH₂SiH₂	silaethylene	ch2sih2
168	C₂H₅^-	Ethyl anion	c2h5-
169	C₂H₅⁺	Ethyl cation	c2h5+
170	C₂H₆⁺	ethane cation	c2h6+
171	CH₃SiH₃	methyl silane	ch3sih3
172	GeH₃CH₃	methyl germane	geh3ch3
173	C₂H₇⁺	Ethane, protonated	c2h7+
174	LiN⁺	Lithium Nitride cation	lin+
175	BeN	Beryllium mononitride	ben
176	BeN^-	Beryllium mononitride anion	ben-
177	BN^-	boron nitride anion	bn-
178	AlN^-	aluminum mononitride anion	aln-
179	AlN⁺	aluminum mononitride cation	aln+
180	GaN	Gallium mononitride	gan
181	BN⁺	boron nitride cation	bn+
182	AlN	Aluminum nitride	aln
183	CN⁺	Cyano cation	cn+
184	CP	Carbon monophosphide	cp
185	CP^-	carbon monophosphide anion	cp-
186	CP⁺	carbon monophosphide cation	cp+
187	SiN	Silicon nitride	sin
188	SiN^-	silicon mononitride anion	sin-
189	SiN⁺	silicon mononitride cation	sin+
190	SiP^-	Silicon monophosphide anion	sip-
191	SiP⁺	Silicon monophosphide cation	sip+
192	TiN	Titanium mononitride	tin
193	N₂⁺	diatomic nitrogen cation	n2+
194	PN^-	phosphorus nitride anion	pn-
195	PN⁺	phosphorus nitride cation	pn+
196	P₂	Phosphorus diatomic	p2
197	P₂^-	phosphorus diatomic anion	p2-
198	P₂⁺	phosphorus diatomic cation	p2+
199	AsN	Arsenic mononitride	asn
200	AsP	Arsenic monophosphide	asp
201	SbN	Antimony nitride	sbn
202	As₂	Arsenic diatomic	as2
203	HNB	hydrogen nitrogen boron	hnb
204	HNC	hydrogen isocyanide	hnc
205	HCN^-	Hydrogen cyanide anion	hcn-
206	HCP	Phosphaethyne	hcp
207	NNH	Dinitrogen monohydride	nnh
208	HPO	Hydrogen phosphorus oxide	hpo
209	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
210	CNH₂	Aminomethylidyne radical	cnh2
211	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
212	H₂CN	Dihydrogen cyanide radical	h2cn
213	H₂CN⁺	hydrocyanonium cation	h2cn+
214	HCNH	methyleneazane	hcnh
215	HCNH⁺	N-protonated HCN	hcnh+
216	CH₂PH	Phosphaethene	ch3p
217	P₂H₄	Diphosphine	p2h4
218	CH₃PH₂	Methyl phosphine	ch3ph2
219	CH₃NH₃⁺	protonated methylamine	ch3nh3+
220	LiO^-	lithium oxide anion	lio-
221	LiO⁺	lithium oxide cation	lio+
222	NaO^-	sodium oxide anion	nao-
223	NaO⁺	sodium oxide cation	nao+
224	CuO	Copper Monoxide	cuo
225	BeO	beryllium oxide	beo
226	BeO^-	Beryllium monoxide anion	beo-
227	BeO⁺	Beryllium monoxide cation	beo+
228	BeS	beryllium sulfide	bes
229	MgO	magnesium oxide	mgo
230	MgO^-	magnesium oxide anion	mgo-
231	MgO⁺	magnesium oxide cation	mgo+
232	MgS	magnesium sulfide	mgs
233	MgS^-	magnesium sulfide anion	mgs-
234	MgS⁺	magnesium sulfide cation	mgs+
235	ZnO	zinc monoxide	zno
236	ZnS	Zinc sulfide	zns
237	BeS^-	Beryllium monosulfide anion	bes-
238	BeS⁺	Beryllium monosulfide cation	bes+
239	BO^-	boron monoxide anion	bo-
240	AlO	Aluminum monoxide	alo
241	AlO^-	Aluminum monoxide anion	alo-
242	AlO⁺	aluminum monoxide cation	alo+
243	BS	boron sulfide	bs
244	BS^-	boron monosulfide anion	bs-
245	BS⁺	boron monosulfide cation	bs+
246	AlS	Aluminum sulfide	als
247	AlS^-	aluminum monosulfide anion	als-
248	AlS⁺	aluminum monosulfide cation	als+
249	BO⁺	boron monoxide cation	bo+
250	CS	carbon monosulfide	cs
251	CS^-	carbon monosulfide anion	cs-
252	CS⁺	carbon monosulfide cation	cs+
253	SiO^-	silicon monoxide anion	sio-
254	SiO⁺	silicon monoxide cation	sio+
255	SiS^-	silicon monosulfide anion	sis-
256	SiS⁺	silicon monosulfide cation	sis+
257	CSe^-	Carbon monoselenide anion	cse-
258	CSe⁺	Carbon monoselenide cation	cse+
259	NS^-	nitrogen sulfide anion	ns-
260	NS⁺	nitrogen sulfide cation	ns+
261	PO^-	phosphorus monoxide anion	po-
262	PO⁺	phosphorus monoxide cation	po+
263	PS^-	phosphorus monosulfide anion	ps-
264	PS⁺	phosphorus monosulfide cation	ps+
265	AsO	Arsenic monoxide	aso
266	O₂⁺	diatomic oxygen cation	o2+
267	SO^-	sulfur monoxide anion	so-
268	S₂^-	sulfur diatomic anion	s2-
269	S₂⁺	sulfur diatomic cation	s2+
270	SeO^-	selenium monoxide anion	seo-
271	SeO⁺	selenium monoxide cation	seo+
272	SeS	Selenium monosulfide	ses
273	SeS^-	selenium monosulfide anion	ses-
274	SeS⁺	selenium monosulfide cation	ses+
275	TeO	Tellurium monoxide	teo
276	Se₂^-	selenium diatomic anion	se2-
277	Se₂⁺	selenium diatomic cation	se2+
278	Te₂	Tellurium diatomic	te2
279	NaOH	sodium hydroxide	naoh
280	MgOH	magnesium hydroxide	mgoh
281	CaOH	Calcium monohydroxide	caoh
282	HCS	Thioformyl radical	hcs
283	HCS^-	Thioformyl anion	hcs-
284	HCS⁺	Thioformyl cation	hcs+
285	HNO^-	Nitrosyl hydride anion	hno-
286	HNS	Sulfur imide	hns
287	HNS^-	Sulfur imide anion	hns-
288	HO₂^-	Hydroperoxy anion	ho2-
289	HS₂	Thiosulfeno radical	hs2
290	HOCH	hydroxycarbene	hoch
291	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
292	CH₃O	Methoxy radical	ch3o
293	CH₃S	thiomethoxy	ch3s
294	NH₃O	Ammonia Oxide	nh3o
295	H₂POH	Phosphinous acid	h2poh
296	H₃PO	Phosphine oxide	h3po
297	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
298	CH₃SeH	Methane selenol	ch3seh
299	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
300	LiCl^-	lithium chloride anion	licl-
301	LiCl⁺	lithium chloride cation	licl+
302	NaF^-	sodium fluoride anion	naf-
303	KF	Potassium Fluoride	kf
304	NaCl^-	sodium chloride anion	nacl-
305	NaCl⁺	sodium chloride cation	nacl+
306	KCl	Potassium Chloride	kcl
307	CuF	Copper monofluoride	cuf
308	LiBr^-	lithium bromide anion	libr-
309	LiBr⁺	lithium bromide cation	libr+
310	CuCl	Copper monochloride	cucl
311	NaBr	Sodium Bromide	nabr
312	NaBr^-	sodium bromide anion	nabr-
313	NaBr⁺	sodium bromide cation	nabr+
314	KBr	Potassium Bromide	kbr
315	LiI	Lithium Iodide	lii
316	NaI	Sodium Iodide	nai
317	KI	Potassium Iodide	ki
318	LiF^-	lithium fluoride anion	lif-
319	BeF	Beryllium monofluoride	bef
320	BeF^-	Beryllium monofluoride anion	bef-
321	BeF⁺	Beryllium monofluoride cation	bef+
322	BeCl	beryllium monochloride	becl
323	MgF	Magnesium monofluoride	mgf
324	MgF^-	magnesium fluoride anion	mgf-
325	CaF	Calcium monofluoride	caf
326	MgCl	magnesium monochloride	mgcl
327	MgCl^-	magnesium monochloride anion	mgcl-
328	MgCl⁺	magnesium monochloride cation	mgcl+
329	CaCl	calcium monochloride	cacl
330	ZnF^-	Zinc monofluoride anion	znf-
331	ZnF⁺	Zinc monofluoride cation	znf+
332	ZnCl	Zinc monochloride	zncl
333	BeCl^-	beryllium monochloride anion	becl-
334	BeCl⁺	beryllium monochloride cation	becl+
335	BF^-	Boron monofluoride anion	bf-
336	BF⁺	Boron monofluoride cation	bf+
337	AlF^-	Aluminum monofluoride anion	alf-
338	AlF⁺	Aluminum monofluoride cation	alf+
339	BCl	boron monochloride	bcl
340	BCl^-	boron monochloride anion	bcl-
341	BCl⁺	boron monochloride cation	bcl+
342	AlCl	Aluminum monochloride	alcl
343	AlCl^-	aluminum monochloride anion	alcl-
344	AlCl⁺	aluminum monochloride cation	alcl+
345	BBr	Boron monobromide	bbr
346	AlI	Aluminum monoiodide	ali
347	CF^-	carbon monofluoride anion	cf-
348	CF⁺	carbon monofluoride cation	cf+
349	CCl	carbon monochloride	ccl
350	CCl^-	carbon monochloride anion	ccl-
351	CCl⁺	carbon monochloride cation	ccl+
352	SiF^-	silicon monofluoride anion	sif-
353	SiCl^-	silicon monochloride anion	sicl-
354	SiCl⁺	silicon monochloride cation	sicl+
355	NF	nitrogen fluoride	nf
356	NF^-	nitrogen monofluorine anion	nf-
357	NF⁺	nitrogen monofluoirde cation	nf+
358	NCl^-	nitrogen monochloride anion	ncl-
359	NCl⁺	nitrogen monochloride cation	ncl+
360	PF	phosphorus monofluoride	pf
361	PF^-	phosphorus monofluoride anion	pf-
362	PF⁺	phosphorus monofluoride cation	pf+
363	PCl	phosphorus chloride	pcl
364	PCl^-	phosphorus monochloride anion	pcl-
365	PCl⁺	phosphorus monochloride cation	pcl+
366	NBr	nitrogen monobromide	nbr
367	SbF	Antimony monofluoride	sbf
368	SbCl	Antimony monochloride	sbcl
369	FO^-	flourine oxide anion	fo-
370	FO⁺	fluorine monoxide cation	fo+
371	ClO^-	chlorine monoxide anion	clo-
372	SF^-	sulfur monofluoride anion	sf-
373	SCl^-	sulfur monochloride anion	scl-
374	BrO^-	Bromine monoxide anion	bro-
375	IO	Iodine monoxide	io
376	ClF^-	clorine monofluoride anion	clf-
377	Cl₂^-	chlorine diatomic anion	cl2-
378	BrF^-	bromine fluoride anion	brf-
379	BrF⁺	bromine fluoride cation	brf+
380	BrCl^-	bromine chloride anion	brcl-
381	BrCl⁺	bromine chloride cation	brcl+
382	IF	Iodine monofluoride	if
383	ICl	Iodine monochloride	icl
384	IBr	Iodine monobromide	ibr
385	I₂	Iodine diatomic	i2
386	I₂⁺	Iodine diatomic cation	i2+
387	HCCl	Chloromethylene	hccl
388	CHBr	bromomethylene	chbr
389	DOCl	Hypochlorous acid-d	docl
390	HOBr	Hypobromous acid	hobr
391	HOBr⁺	Hypobromous acid cation	hobr+
392	HOI	Hypoiodous acid	hoi
393	FHF	Hydrogen difluoride	fhf
394	FHF^-	Hydrogen difluoride anion	fhf-
395	NH₂F	monofluoroamine	nh2f
396	H₂F₂	Hydrogen fluoride dimer	h2f2
397	CD₃F	methylfluoride-d3	cd3f
398	CD₃Cl	methyl chloride d3	cd3cl
399	CH₃I	methyl iodide	ch3i
400	SiH₃I	Silyl Iodide	sih3i
401	Ne₂	Neon diatomic	ne2
402	C₃⁺	carbon trimer cation	c3+
403	C₃H₃	Propargyl radical	propargyl
404	C₃H₃^-	Propargyl anion	c3h3-
405	C₃H₃⁺	cyclopropenyl cation	cpr+
406	C₃H₃⁺	Propargyl cation	c3h3+
407	C₃H₅⁺	Allyl cation	allyl+
408	CH₃CHCH	1-propenyl radical	ch3chch
409	Zn(CH₃)₂	dimethyl zinc	dmz
410	SiH₂(CH₃)₂	dimethylsilane	dms
411	CuCN	Copper cyanide	cucn
412	CN₂	3H-Diazirin-3-ylidene	cn2
413	NCN	Cyanoimidogen	ncn
414	N₃^-	azide anion	n3-
415	HCNN	diazomethyl radical	hcnn
416	CH₂N₂	diazirine	ch2n2
417	CH₂NN	diazomethane	ch2nn
418	CH₃CN⁺	Acetonitrile cation	ch3cn+
419	CH₃NC	methyl isocyanide	ch3nc
420	CH₃CHN	methylmethaniminyl radical	ch3chn
421	NHCHNH₂	aminomethanimine	cn2h4
422	C₂H₅N	Aziridine	c2h5n
423	CH₂CHNH₂	aminoethene	aminoethene
424	CH₂NCH₃	N-methylmethanimine	nmm
425	CH₃CHNH	ethanimine	ethanimine
426	NH₂BHNH₂	diaminoborane	nh2bhnh2
427	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
428	CH₃NHCH₃	Dimethylamine	ch3nhch3
429	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
430	Li₂O⁺	dilithium oxide cation	li2o+
431	CNO^-	fulminate	cno-
432	NCO^-	cyanate	nco-
433	SCN	thiocyanato radical	scn
434	SCN^-	thiocyanide anion	scn-
435	BO₂	Boron dioxide	bo2
436	BO₂^-	Boron dioxide anion	bo2-
437	BO₂⁺	Boron dioxide cation	bo2+
438	N₂O⁺	Nitrous oxide cation	n2o+
439	NNS	Nitrogen sulfide	nns
440	PPO	Phosphorus oxide phosphide	ppo
441	CO₂^-	Carbon dioxide anion	co2-
442	CO₂⁺	Carbon dioxide cation	co2+
443	OCS⁺	Carbonyl sulfide cation	cos+
444	SiO₂	silicon dioxide	sio2
445	CS₂^-	Carbon disulfide anion	cs2-
446	CS₂⁺	Carbon disulfide cation	cs2+
447	GeS₂	Germanium disulfide	ges2
448	SCTe	Carbon sulfide Telluride	scte
449	NO₂^-	Nitrogen dioxide anion	no2-
450	PO₂	Phosphorus dioxide	po2
451	PO₂^-	Phosphorus dioxide anion	po2-
452	PO₂⁺	Phosphorus dioxide cation	po2+
453	AsO₂	Aresenic dioxide	aso2
454	O₃^-	Ozone anion	o3-
455	O₃⁺	Ozone cation	o3+
456	SO₂^-	Sulfur dioxide anion	so2-
457	SO₂⁺	Sulfur dioxide cation	so2+
458	S₃^-	Sulfur trimer anion	s3-
459	TeO₂	Tellurium Dioxide	teo2
460	CS₂H⁺	Carbon disulfide, protonated	cs2h+
461	HNCO	Isocyanic acid	hnco
462	HOCN	cyanic acid	hocn
463	HCO₂^-	formate anion	hco2-
464	HNNO	nitrosoazane	hnno
465	HCOO	formate neutral radical	hcoo
466	HOCO⁺	Hydrocarboxyl cation	hoco+
467	HNO₂	Nitrous acid	hno2
468	HNO₂⁺	nitrous acid cation	hno2+
469	CH₂CO⁺	Ketene cation	ch2co+
470	HCCOH	ethynol	hccoh
471	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
472	CH₂O₂	Dioxirane	diox
473	H₂O₃	Hydrogen trioxide	h2o3
474	NaOCH₃	Sodium methoxide	naoch3
475	CH₂CHO	Vinyloxy radical	ch2cho
476	CH₃CO	Acetyl radical	ch3co
477	CH₃CO^-	Acetyl anion	ch3co-
478	CH₃CO⁺	acetyl cation	ch3co+
479	CHONH₂	formamide	formamide
480	CH₂OOH	CH2OOH radical	ch2ooh
481	CH₃OO	methylperoxy radical	ch3oo
482	CH₃OO^-	methylperoxy anion	ch3oo-
483	CH₃OO⁺	methylperoxy cation	ch3oo+
484	CH₂CHOH	ethenol	ch2choh
485	H₂CONH₂⁺	protonated formamide	h2conh2+
486	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
487	CH₂(OH)₂	methanediol	ch2o2h2
488	CH₃OOH	Methyl peroxide	ch3ooh
489	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
490	CH₃CH₂O	Ethoxy radical	ethoxy
491	CH₃OCH₂	methoxymethyl radical	ch3och2
492	ZnF₂	Zinc difluoride	znf2
493	FCN	Cyanogen fluoride	fcn
494	ClCN	chlorocyanogen	clcn
495	ICN	Cyanogen iodide	icn
496	BeF₂	Beryllium fluoride	bef2
497	MgF₂	Magnesium fluoride	mgf2
498	BeCl₂	Beryllium chloride	becl2
499	MgCl₂	Magnesium dichloride	mgcl2
500	CaCl₂	Calcium Chloride	cacl2
501	ZnCl₂	Zinc dichloride	zncl2
502	CaF₂	Calcium difluoride	caf2
503	BrNO	Nitrosyl bromide	brno
504	INO	Nitrosyl iodide	ino
505	CF₂^-	Difluoromethylene anion	cf2-
506	CF₂⁺	Difluoromethylene cation	cf2+
507	CCl₂	dichloromethylene	ccl2
508	CCl₂^-	dichloromethylene anion	ccl2-
509	CCl₂⁺	dichloromethylene cation	ccl2+
510	SiCl₂	Dichlorosilylene	sicl2
511	GeF₂	Germanium difluoride	gef2
512	FOO	Dioxygen monofluoride radical	foo
513	ClOO	chloroperoxy radical	cloo
514	ClOO⁺	chloroperoxy cation	cloo+
515	OClO⁺	Chlorine dioxide cation	oclo+
516	ClS₂	Sulfur chloride	cls2
517	NF₂	Difluoroamino radical	nf2
518	NF₂⁺	Difluoroamino cation	nf2+
519	F₂O	Difluorine monoxide	f2o
520	SF₂^-	sulfur difluoride anion	sf2-
521	SF₂⁺	sulfur difluoride cation	sf2+
522	Cl₂O	Dichlorine monoxide	cl2o
523	SCl₂	Sulfur dichloride	scl2
524	BrOCl	Bromine hypochlorite	brocl
525	BrOBr	Bromine oxide	brobr
526	F₃^-	trifluoride anion	f3-
527	Cl₃^-	trichloride anion	cl3-
528	I₃^-	triiodide	i3-
529	HCCF⁺	fluoroacetylene cation	hccf+
530	HFCO	formyl fluoride	hfco
531	COHCl	Formyl chloride	cohcl
532	COHBr	Formyl bromide	cohbr
533	BHF₂	Difluoroborane	bhf2
534	BHCl₂	Borane, dichloro-	bhcl2
535	HOClO	Chlorous acid	hoclo
536	CH₂FCl	fluorochloromethane	ch2fcl
537	CH₂FI	fluoroiodomethane	ch2fi
538	CH₂ClI	chloroiodomethane	ch2cli
539	CH₂BrI	bromoiodomethane	ch2bri
540	CH₂I₂	Diiodomethane	ch2i2
541	CH₂CHF⁺	fluoroethene cation	ch2chf+
542	C₂H₃Cl	Ethene, chloro-	ch2chcl
543	C₂H₃Br	vinyl bromide	c2h3br
544	C₂H₃I	Vinyl iodide	c2h3i
545	CH₃OCl	methyl hypochlorite	ch3ocl
546	C₂H₅F	fluoroethane	c2h5f
547	CH₃CH₂Cl	Ethyl chloride	c2h5cl
548	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
549	C₂H₅I	Ethyl iodide	c2h5i
550	KrF₂	Krypton difluoride	krf2
551	XeF₂	Xenon difluoride	xef2
552	C₄⁺	Carbon tetramer cation	c4+
553	C₂H₃CCH	1-Buten-3-yne	c2h3cch
554	C₄H₄	cyclobutadiene	cbd
555	H₂CCCCH₂	Butatriene	h2cccch2
556	C₄H₆	Cyclobutene	c822355
557	C₄H₆	Methylenecyclopropane	c6142730
558	CH₂CCHCH₃	1,2-Butadiene	butad12
559	CH₂CHCHCH₂	1,3-Butadiene	c106990
560	CH₃CCCH₃	2-Butyne	c503173
561	CH₃CHCHCH₂	methylallyl radical	c4h7
562	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
563	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
564	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
565	B(CH₃)₃	trimethylborane	bme3
566	Al(CH₃)₃	trimethyl aluminum	tma
567	C(CH₃)₃	Tert-butyl radical	tbutyl
568	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
569	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
570	CH₃CH(CH₃)CH₃	Isobutane	isobutane
571	SiH(CH₃)₃	trimethylsilane	trimsi
572	C₂N₂⁺	Cyanogen cation	c2n2+
573	P₄	Phosphorus tetramer	p4
574	HCCCN	Cyanoacetylene	hcccn
575	C₃H₃N	acrylonitrile	ch2chcn
576	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
577	CH₅N₃	Guanidine	guanidine
578	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
579	CH₆N₃⁺	guanidinium	ch6n3+
580	C₃H₇N	Cyclopropylamine	cpram
581	C₃H₇N	Azetidine	azet
582	C₂H₈N₂	Ethylenediamine	ethdiam
583	CH₃NHNHCH₃	dimethyl hydrazine	dmh
584	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
585	N(CH₃)₃	Trimethylamine	trimeam
586	As(CH₃)₃	trimethyl arsine	tmas
587	Li₂O₂	dilithium dioxide	li2o2
588	Na₂O₂	disodium dioxide	na2o2
589	B₂O₂	Diboron dioxide	b2o2
590	CO₃	Carbon trioxide	co3
591	CO₃^--	carbonate	co3--
592	NO₃	Nitrogen trioxide	no3
593	NO₃⁺	nitrogen trioxide cation	no3+
594	SO₃^-	Sulfur trioxide anion	so3-
595	SO₃⁺	Sulfur trioxide cation	so3+
596	SeO₃	selenium trioxide	seo3
597	TeO₃	Tellurium trioxide	teo3
598	HCO₃^-	bicarbonate anion	hco3-
599	HSO₃	Hydroxysulfonyl radical	hso3
600	C₂H₂CO	cyclopropenone	c2h2co
601	HCCCHO	2-propynal	hcccho
602	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
603	H₂CO₃	Carbonic acid	h2co3
604	H₂CS₃	thiocarbonic acid	h2cs3
605	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
606	CH₃COO^-	acetate anion	ch3coo-
607	CH₃ONO	Methyl nitrite	ch3ono
608	H₃BO₃	Boric acid	h3bo3
609	H₃CO₃⁺	carbonic acid, protonated	h3co3+
610	C₃H₄O	2-Propyn-1-ol	c107197
611	C₃H₄O	allenol	c9000071
612	C₃H₄O	Cyclopropanone	cpone
613	C₃H₄O	Methylketene	c6004440
614	NH₂CONH₂⁺	Urea cation	urea+
615	NH₂CSNH₂	Thiourea	thiourea
616	C₂H₄O₂	1,3-dioxetane	c2h4o2
617	CH₃COOH	Acetic acid	ch3cooh
618	CH₃OCHO	methyl formate	ch3ocho
619	CHOCH₂OH	hydroxy acetaldehyde	haa
620	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
621	CH₃CONH₂	Acetamide	acetamide
622	C₂H₅OO	ethylperoxy radical	c2h5oo
623	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
624	C₃H₆O	Propylene oxide	prox
625	CH₃COCH₃^-	acetone anion	ch3coch3-
626	C₃H₆S	Thietane	thietane
627	C₃H₆S	Thiirane, methyl-	methiirane
628	CH₃CSCH₃	Thioacetone	ch3csch3
629	C₂H₆O₂	1,2-Ethanediol	ethdiol
630	CH₃OOCH₃	dimethylperoxide	dmp
631	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
632	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
633	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
634	HOCH₂CH₂NH₂	monoethanolamine	mea
635	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
636	C₃H₇SH	1-Propanethiol	prsh
637	CH₃CHSHCH₃	2-Propanethiol	isoprsh
638	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
639	Na₂F₂	Sodium Fluoride Dimer	na2f2
640	Na₂Cl₂	Disodium dichloride	na2cl2
641	C₂F₂	difluoroacetylene	c2f2
642	C₂Cl₂	dichloroacetylene	c2cl2
643	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
644	ClNO₂	Nitryl chloride	clno2
645	BrONO	Bromine nitrite	brono
646	N₂F₂	(Z)-Difluorodiazene	n2f2_z
647	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
648	COFCl	Carbonic chloride fluoride	cofcl
649	CCl₂O	Phosgene	cl2co
650	Cl₂CS	Thiophosgene	cl2cs
651	COBr₂	Carbonic dibromide	cobr2
652	BF₃^-	Borane, trifluoro- anion	bf3-
653	AlF₂Cl	Aluminum chloride difluoride	alclf2
654	AlFCl₂	Aluminum dichloride fluoride	alcl2f
655	AlCl₃	Aluminum trichloride	alcl3
656	BBr₃	Boron tribromide	bbr3
657	AlBr₃	Aluminum Bromide	albr3
658	ClO₃	Chlorine trioxide	clo3
659	ClO₃^-	chlorate anion	clo3-
660	BrO₃^-	Bromate anion	bro3-
661	CF₃	Trifluoromethyl radical	cf3
662	CCl₃	Trichloromethyl radical	ccl3
663	CCl₃^-	Trichloromethyl anion	ccl3-
664	CCl₃⁺	Trichloromethyl cation	ccl3+
665	SiCl₃	trichlorosilyl radical	sicl3
666	SiCl₃⁺	trichlorosilyl cation	sicl3+
667	FOOF	Perfluoroperoxide	foof
668	F₂SO	Thionyl Fluoride	f2so
669	FSSF	Difluorodisulfane	fssf
670	S₂F₂	Thio-thionyl fluoride	s2f2
671	SOCl₂	thionyl chloride	socl2
672	SeOCl₂	selenium oxychloride	seocl2
673	NF₃^-	Nitrogen trifluoride anion	nf3-
674	NF₃⁺	Nitrogen trifluoride cation	nf3+
675	PF₃	Phosphorus trifluoride	pf3
676	AsF₃	Arsenic trifluoride	asf3
677	PCl₃	Phosphorus trichloride	pcl3
678	SbF₃	Antimony Trifluoride	sbf3
679	SbCl₃	Antimony Trichloride	sbcl3
680	PBr₃	Phosphorus tribromide	pbr3
681	AsBr₃	Arsenic tribromide	asbr3
682	NI₃	Nitrogen triiodide	ni3
683	PI₃	Phosphorus triiodide	pi3
684	ClSSCl	Disulfur dichloride	s2cl2
685	SF₃	Sulfur trifluoride	sf3
686	BrF₃	Bromine trifluoride	brf3
687	IF₃	iodone trifluoride	if3
688	CHF₂Cl	difluorochloromethane	chf2cl
689	CHFCl₂	fluorodichloromethane	chfcl2
690	CDCl₃	trichloromethane-d	cdcl3
691	SiHCl₃	Trichlorosilane	sihcl3
692	CHF₂I	difluoroiodomethane	chf2i
693	CHFClI	fluorochloroiodomethane	chfcli
694	CHCl₂I	dichloroiodomethane	chcl2i
695	CHClBr₂	Methane, dibromochloro-	chclbr2
696	CHBr₃	bromoform	chbr3
697	CHI₃	Iodoform	chi3
698	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
699	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
700	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
701	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
702	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
703	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
704	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
705	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
706	CH₃COF	Acetyl fluoride	ch3cof
707	CH₂ClCHO	chloroacetaldehyde	ch2clcho
708	CH₃COCl	Acetyl Chloride	ch3cocl
709	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
710	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
711	CH₂CFCH₃	2-fluoropropene	2fpro
712	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
713	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
714	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
715	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
716	CH₃CH₂CH₂Br	n-propyl bromide	prbr
717	CH₃CHBrCH₃	i-propyl bromide	iprbr
718	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
719	C₅H₅	cyclopentadienyl radical	c5h5
720	C₅H₅^-	cylopentadienyl anion	c5h5-
721	C₅H₆	1,3-Cyclopentadiene	c542927
722	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
723	C₅H₆	3-Penten-1-yne, (E)-	c2004695
724	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
725	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
726	C₅H₆	Cyclopropylacetylene	c6746947
727	C₅H₇	1,3-pentadienyl radical	pdyl
728	C₅H₇	cyclopentenyl radical	cpyl
729	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
730	C₅H₈	1,2-Pentadiene	c591957
731	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
732	C₅H₈	1,3-Pentadiene, (E)-	c2004708
733	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
734	C₅H₈	1,4-Pentadiene	c591935
735	C₅H₈	1-pentyne	a1pentyne
736	C₅H₈	2,3-Pentadiene	c591968
737	C₅H₈	Cyclobutane, methylene-	c1120565
738	C₅H₈	Cyclopentene	c142290
739	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
740	C₅H₁₀	1-Butene, 2-methyl-	c563462
741	C₅H₁₀	2-Butene, 2-methyl-	c513359
742	C₅H₁₀	2-Pentene, (E)-	c646048
743	C₅H₁₀	2-Pentene, (Z)-	c627203
744	C₅H₁₀	Cyclopentane	c287923
745	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
746	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
747	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
748	C₅H₁₂	Butane, 2-methyl-	buta2
749	C₅H₁₂	Pentane	pentane
750	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
751	Si(CH₃)₄	tetramethylsilane	tms
752	N₂O₃	Dinitrogen trioxide	n2o3
753	C₃H₂N₂	Malononitrile	c3h2n2
754	C₃H₃N₂	imidazolyl radical	im
755	C₃H₃N₂^-	imidizolyl anion	im-
756	C₂H₃N₃	1H-1,2,4-Triazole	c288880
757	C₄H₄N	pyrrolide radical	c4h4n
758	C₄H₄N^-	pyrrolide anion	c4h4n-
759	C₃H₄N₂	1H-Pyrazole	1hpyraz
760	C₄H₅N	(E)-2-Butenenitrile	c627269
761	C₄H₅N	(Z)-2-Butenenitrile	c1190767
762	C₄H₅N	2H-pyrrole	pyrrole2
763	C₄H₅N	3H-pyrrole	pyrrole3
764	C₄H₅N	Cyclopropanecarbonitrile	c5500210
765	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
766	C₃H₆N₂	3-Aminopropionitrile	c151188
767	C₅H₈	Bicyclo[2.1.0]pentane	c185944
768	C₅H₈	Spiropentane	c157404
769	C₄H₉N	Cyclobutylamine	cbam
770	C₄H₉N	Pyrrolidine	pyrrolidine
771	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
772	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
773	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
774	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
775	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
776	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
777	C₃O₂⁺	Carbon suboxide cation	c3o2+
778	CaCO₃	Calcium Carbonate	caco3
779	ONONO	Nitrosyl nitrite	onono
780	PO₄^---	phosphate	po4---
781	SO₄^--	sulfate	so4--
782	HOONO₂	peroxy nitric acid	hoono2
783	HSO₄^-	bisulfate anion	hso4-
784	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
785	C₃H₂O₂	Propiolic acid	c3h2o2
786	CHOCOOH	oxo acetic acid	oaa
787	H₂SO₄	Sulfuric acid	h2so4
788	H₂SeO₄	Selenic acid	h2seo4
789	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
790	CH₃NO₃	Methyl nitrate	ch3no3
791	H₃PO₄	Phosphoric Acid	h3po4
792	C₄H₄O⁺	Furan cation	furan+
793	C₄H₄S	Thiophene	furans
794	C₃H₄O₂	β–Propiolactone	beta
795	C₃H₄O₂	2-Propenoic acid	propenoic2
796	C₃H₄O₂	Methyl glyoxal	megly
797	C₃H₄O₂	propanedial	propanedial
798	C₃H₄O₂	propenalol	propenalol
799	HOCHCCHOH	allenediol	aldiol
800	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
801	C₂H₄O₃	trioxolane124	triox
802	HOCH₂COOH	Hydroxyacetic acid	hac
803	CH₂CHCONH₂	Acrylamide	c79061
804	CH₅N₃S	Hydrazinecarbothioamide	c79196
805	H₂NCH₂COOH	Glycine	glycine
806	C₄H₆O	cis-2-butenal	butenal2c
807	C₄H₆O	Cyclobutanone	cbutone
808	C₄H₆O	Furan, 2,3-dihydro-	furan23h
809	C₄H₆O	Furan, 2,5-dihydro-	furan25h
810	CH₂CHOCHCH₂	Vinyl ether	vinylether
811	CHOCHCHCH₃	2-Butenal	butenal2
812	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
813	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
814	C₂H₆N₂O	Urea, methyl-	c598505
815	C₃H₆O₂	1,3-Dioxolane	dioxolane
816	CH₃CH₂COOH	Propanoic Acid	propanoic
817	CH₃COOCH₃	methyl acetate	aame
818	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
819	C₃H₇NO	dimethylformamide	dmf
820	C₃H₇NO	Propanamide	propanam
821	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
822	C₄H₈O	Cyclobutanol	c2919235
823	C₄H₈O	Furan, tetrahydro-	thf
824	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
825	CH₃COCH₂CH₃	2-Butanone	buta2one
826	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
827	CHOCH₂CH₂CH₃	Butanal	butanal
828	C₃H₈O₂	1,3-Propanediol	c504632
829	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
830	C₃H₈O₂	Methane, dimethoxy-	c109875
831	C₃H₈O₂	Propylene glycol	c57556
832	C₃H₈S₂	1,3-Propanedithiol	c109808
833	C₄H₁₀O	1-Butanol	butanol1
834	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
835	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
836	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
837	C₄H₁₀O	Propane, 2-methoxy-	c598538
838	C₄H₁₀O⁺	1-Butanol cation	butanol1+
839	C₂H₅SC₂H₅	Diethyl sulfide	etset
840	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
841	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
842	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
843	FNO₃	Fluorine nitrate	fno3
844	ClONO₂	Chlorine nitrate	clono2
845	TiCl₄	Titanium tetrachloride	ticl4
846	ClO₄^-	perchlorate anion	clo4-
847	BF₄^-	tetrafluoroboron anion	bf4-
848	ClFO₃	Perchloryl fluoride	clfo3
849	SO₂F₂	Sulfuryl fluoride	so2f2
850	SO₂Cl₂	Sulfuryl chloride	so2cl2
851	F₃NO	Nitrogen trifluoride oxide	f3no
852	F₃PO	Phosphoryl fluoride	pf3o
853	Cl₃PO	Phosphoryl chloride	pcl3o
854	CF₄	Carbon tetrafluoride	cf4
855	SiF₄	Silicon tetrafluoride	sif4
856	CFCl₃	Trichloromonofluoromethane	cfcl3
857	CCl₄⁺	Carbon tetrachloride cation	ccl4+
858	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
859	SiCl₄	Silane, tetrachloro-	sicl4
860	CF₃I	trifluoroiodomethane	cf3i
861	CBrCl₃	Methane, bromotrichloro-	cbrcl3
862	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
863	GeCl₄	Germanium Tetrachloride	gecl4
864	CCl₃I	trichloroiodomethane	ccl3i
865	CFClBrI	fluorochlorobromoiodomethane	cfclbri
866	CF₂I₂	difluorodiiodomethane	cf2i2
867	CCl₂I₂	dichlorodiiodomethane	ccl2i2
868	CBr₃I	tribromoiododmethane	cbr3i
869	CI₄	tetraiodomethane	ci4
870	SiI₄	silicon tetraiodide	sii4
871	C₂HF₃	Trifluoroethylene	c2hf3
872	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
873	CHClCCl₂	Trichloroethylene	chclccl2
874	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
875	HClO₄	perchloric acid	hclo4
876	HSO₃F	Fluorosulfonic acid	hso3f
877	CF₃OH	trifluoromethanol	cf3oh
878	CHClCCHCl	1,3-dichloroallene	chclcchcl
879	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
880	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
881	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
882	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
883	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
884	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
885	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
886	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
887	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
888	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
889	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
890	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
891	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
892	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
893	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
894	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
895	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
896	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
897	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
898	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
899	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
900	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
901	C₄H₉F	1-fluorobutane	butaf1
902	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
903	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
904	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
905	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
906	XeF₄	Xenon tetrafluoride	xef4
907	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
908	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
909	C₆H₄	Benzyne	benzyne
910	C₆H₅	phenyl	phenyl
911	C₆H₅^-	phenyl anion	phenyl-
912	C₆H₆	2,4-Hexadiyne	hexadiyne
913	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
914	C₆H₆	Trimethylenecycopropane	tmcp
915	C₆H₆⁺	Benzene cation	c6h6+
916	C₆H₈	(E)-hexa-1,3,5-triene	c821078
917	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
918	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
919	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
920	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
921	C₆H₈	3-Methylenecyclopentene	c930267
922	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
923	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
924	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
925	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
926	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
927	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
928	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
929	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
930	C₆H₁₀	1-Hexyne	hexyne1
931	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
932	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
933	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
934	C₆H₁₀	2-Hexyne	c764352
935	C₆H₁₀	cyclohexene	cyclohexene
936	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
937	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
938	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
939	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
940	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
941	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
942	C₆H₁₂	(E)-2-Hexene	e2hexene
943	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
944	C₆H₁₂	(E)-hex-3-ene	e3hexene
945	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
946	C₆H₁₂	(Z)-hex-2-ene	z2hexene
947	C₆H₁₂	(Z)-hex-3-ene	z3hexene
948	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
949	C₆H₁₂	3-methylenepentane	c760214
950	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
951	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
952	C₆H₁₂	Cyclohexane	cyclohexane
953	C₆H₁₂	Cyclopentane, methyl-	c96377
954	C₆H₁₂	Ethylcyclobutane	c4806615
955	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
956	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
957	C₆H₁₄	Hexane	hexane
958	C₆H₁₄	Pentane, 2-methyl-	penta2
959	C₆H₁₄	Pentane, 3-methyl-	penta3
960	C₄N₂	2-Butynedinitrile	c4n2
961	C₂H₂N₄	sym-tetrazine	ttz
962	C₃H₃N₃	1,3,5-Triazine	triazine135
963	CH₃N₅	5-Aminotetrazole	c4418615
964	C₄H₄N₂	1,3-Diazine	diazine13
965	C₄H₄N₂	Pyrazine	pyrazine
966	C₄H₄N₂	Pyridazine	pyridazine
967	C₄H₄N₂	Succinonitrile	c110612
968	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
969	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
970	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
971	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
972	C₅H₅N	E-2,4-pentadienenitrile	bdcn
973	C₅H₅N	Pyridine	pyridine
974	B₃N₃H₆	borazine	borazine
975	C₆H₆	Fulvene	fulvene
976	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
977	C₅H₇N	(E)-2-Pentenenitrile	c26294984
978	C₅H₇N	(E)-3-Pentenenitrile	c16529661
979	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
980	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
981	C₅H₇N	Cyclobutanecarbonitrile	c4426113
982	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
983	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
984	C₅H₉N	Pentanenitrile	c110598
985	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
986	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
987	C₅H₁₁N	Cyclopentanamine	cypentam
988	C₅H₁₁N	Piperidine	piper
989	C₄H₁₂N₂	1,2-Butanediamine	c4426486
990	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
991	Li₂CO₃	Lithium Carbonate	li2co3
992	Na₂CO₃	Sodium Carbonate	na2co3
993	C₂O₄^--	oxalate anion	c2o4
994	C₂H₃NO₃	Oxamic acid	oxamic
995	C₄H₄O₂	2(5H)-Furanone	furanone
996	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
997	C₂H₄N₂O₂	Oxalamide	oxalamide
998	C₂H₄CO₃	Ethylene carbonate	etco3
999	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1000	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1001	C₄H₅NO	3-Methylisoxazole	isox3m
1002	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1003	C₄H₅NS	4-Methylthiazole	c693958
1004	C₅H₆O	2-methylfuran	furan2m
1005	C₅H₆O	3-Methylfuran	furan3m
1006	C₅H₆S	Thiophene, 2-methyl-	c554143
1007	C₅H₆S	Thiophene, 3-methyl-	c616444
1008	C₄H₆O₂	2,3-Butanedione	c431038
1009	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1010	C₄H₆O₂	Crotonic Acid	crot
1011	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1012	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1013	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1014	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1015	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1016	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1017	C₄H₆OS	Vinyl sulfoxide	c1115157
1018	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1019	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1020	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1021	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1022	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1023	C₄H₇NO	2-Pyrrolidinone	c616455
1024	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1025	C₄H₇NO	Methacrylamide	c79390
1026	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1027	C₃H₇ONO	Propyl nitrite	prono
1028	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1029	CH₃CH(NH₂)COOH	Alanine	alanine
1030	CH₃NHCH₂COOH	Sarcosine	sarcosine
1031	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1032	NH₂COOC₂H₅	Urethane	urethane
1033	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1034	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1035	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1036	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1037	C₄H₈O₂	1,3-Dioxane	dioxan13
1038	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1039	C₄H₈O₂	1,4-Dioxane	dioxan14
1040	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1041	C₄H₈OS	s-Ethyl thioacetate	c625605
1042	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1043	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1044	C₄H₉NO	Butanamide	c541355
1045	C₄H₉NO	Propanamide, 2-methyl-	c563837
1046	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1047	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1048	C₅H₁₀O	2-Pentanone	mpk
1049	C₅H₁₀O	Cyclopentanol	c96413
1050	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1051	C₅H₁₀O	Pentanal	pal
1052	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1053	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1054	C₅H₁₀S	Cyclopentanethiol	c1679078
1055	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1056	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1057	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1058	C₄H₁₀O₂	1,3-Butanediol	budiol13
1059	C₄H₁₀O₂	1,4-Butanediol	budiol14
1060	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1061	C₄H₁₀OS	Diethyl sulfoxide	c70291
1062	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1063	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1064	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1065	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1066	C₅H₁₂O	1-Pentanol	pentanol1
1067	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1068	C₅H₁₂O	2-Pentanol	peol2
1069	C₅H₁₂O	3-Pentanol	pentan3ol
1070	C₅H₁₂O	Butane, 1-methoxy-	meobu
1071	C₅H₁₂O	Propane, 1-ethoxy-	proet
1072	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1073	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1074	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1075	C₅H₁₂S	1-Pentanethiol	c110667
1076	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1077	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1078	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1079	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1080	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1081	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1082	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1083	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1084	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1085	B₂F₄	Diboron tetrafluoride	b2f4
1086	C₂F₄	Tetrafluoroethylene	c2f4
1087	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1088	C₂FCl₃	fluorotrichloroethene	c2fcl3
1089	C₂Cl₄	Tetrachloroethylene	c2cl4
1090	AsF₅	Arsenic pentafluoride	asf5
1091	PCl₅	Phosphorus pentachloride	pcl5
1092	SF₅	Sulfur pentafluoride	sf5
1093	SbCl₅	Antimony pentachloride	sbcl5
1094	BrF₅	bromine pentafluoride	brf5
1095	ClF₅	chlorinepentafluoride	clf5
1096	IF₅	pentafluoroiodine	if5
1097	CF₃CHO	trifluoroacetaldehyde	cf3cho
1098	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1099	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1100	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1101	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1102	CF₃COOH	trifluoroacetic acid	cf3cooh
1103	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1104	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1105	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1106	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1107	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1108	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1109	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1110	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1111	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1112	C₆H₅CH₂	benzyl radical	benzyl
1113	C₆H₅CH₃	toluene	toluene
1114	C₇H₈	cycloheptatriene	cht
1115	C₇H₈	Norbornadiene	norbor
1116	C₇H₈	Quadricyclane	qucy
1117	C₇H₁₂	Norbornane	nor
1118	C₇H₁₄	cycloheptane	c7h14
1119	C₇H₁₆	2-methylhexane	2mhex
1120	C₇H₁₆	3-methylhexane	hex3m
1121	C₇H₁₆	heptane	heptane
1122	C₆H₇N	2-Methylpyridine	mp
1123	C₆H₅NH₂	aniline	aniline
1124	C₆H₁₃N	2-Methylpiperidine	pip2m
1125	C₆H₁₃N	cyclohexanamine	cham
1126	C₆H₁₅N	triethylamine	tea
1127	N₂O₅	Dinitrogen pentoxide	n2o5
1128	C₄H₂O₃	Maleic Anhydride	malan
1129	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1130	C₆H₅O	phenoxy radical	phenoxy
1131	C₅H₅NO	2(1H)-Pyridinone	c72762006
1132	C₅H₅NO	2(3H)-Pyridinone	c9000048
1133	C₅H₅NO	2(5H)-Pyridinone	c9000037
1134	C₅H₅NO	2-Pyridinol	c109104
1135	C₅H₅NO	3(2H)-Pyridinone	c9000004
1136	C₅H₅NO	3(4H)-Pyridinone	c9000026
1137	C₅H₅NO	3(6H)-Pyridinone	c9000015
1138	C₅H₅NO	3-Pyridinol	c109002
1139	C₅H₅NO	4(1H)-Pryidinone	c9000060
1140	C₅H₅NO	4(3H)-Pryidinone	c9000059
1141	C₅H₅NO	4-Pyridinol	c626642
1142	C₆H₅OH	phenol	phenol
1143	C₆H₆O	2,4-Cyclohexadienone	c24599573
1144	C₆H₅SH	Benzenethiol	phsh
1145	HO₂CCHNH₂CH₂OH	Serine	serine
1146	C₄H₈O₂S	Sulfolane	sulfolane
1147	CH(C₂H₃)₃	trivinyl methane	tvm
1148	C₆H₁₀O	cyclohexanone	chexo
1149	C₆H₁₂O	hexanal	c6h12o
1150	C₃H₇OC₃H₇	di-n-propyl ether	propr
1151	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1152	SF₅Cl	sulfur chloropentafluoride	sf5cl
1153	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1154	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1155	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1156	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1157	C₆H₅F	Fluorobenzene	bzf
1158	C₆H₅Cl	chlorobenzene	bzcl
1159	C₆H₅Br	bromobenzene	bzbr
1160	C₈H₆	Calicene	calicene
1161	C₆H₅CCH	phenylacetylene	phac
1162	C₈H₆	benzocyclobutadiene	bcbd
1163	C₈H₆	Pentalene	pentalene
1164	C₆H₅CHCH₂	Styrene	styrene
1165	C₈H₈	cyclooctatetraene	cot
1166	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1167	CH₃C₆H₄CH₃	meta-xylene	mxylene
1168	CH₃C₆H₄CH₃	paraxylene	pxylene
1169	C₈H₁₆	cyclooctane	cyclooct
1170	C₈H₁₈	Octane	c8h18
1171	C₆H₅CN	phenyl cyanide	phcn
1172	C₆H₁₂N₂	Triethylenediamine	ted
1173	C₄O₄^--	squarate dianion	c4o4--
1174	S₈	Octasulfur	s8
1175	C₆H₄O₂	parabenzoquinone	pbq
1176	C₄H₄N₂O₂	Uracil	uracil
1177	C₆H₅OCH₃	Anisole	anisole
1178	C₆H₁₂O₂	Methyl pivalate	c598981
1179	C₆H₁₂O₂	Hexanoic acid	hexa
1180	C₄F₄	tetrafluorcyclobutadiene	c4f4
1181	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1182	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1183	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1184	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1185	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1186	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1187	C₂F₆	hexafluoroethane	c2f6
1188	IF₇	Iodine heptafluoride	if7
1189	C₆H₄F₂	metadifluorobenzene	mdfb
1190	C₆H₄F₂	orthodifluorobenzene	odfb
1191	C₉H₈	Indene	indene
1192	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1193	C₉H₁₂	n-propyl benzene	prbz
1194	C(CN)₄	tetracyanomethane	c5n4
1195	C₅H₄N₄	purine	purine
1196	C₈H₇N	Indole	indole
1197	C₆H₅NO₂	Nitrobenzene	c6h5no2
1198	C₆H₅COOH	benzoic acid	benzo
1199	CH₃COC₆H₅	acetophenone	acph
1200	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1201	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1202	C₁₀H₁₆	adamantane	adamantane
1203	C₆N₄	Tetracyanoethylene	tcne
1204	C₆N₄^-	tetracyanoethylene anion	tcne-
1205	C₄F₆	perfluorobutadiene	c4f6
1206	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1207	C₃F₈	perfluoropropane	c3f8
1208	Fe(CO)₅	Iron pentacarbonyl	ipc
1209	Fe(C₅H₅)₂	ferrocene	fecp2
1210	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1211	C₁₂H₈	Acenaphthylene	acenaph
1212	C₁₂H₁₀	biphenyl	biphenyl
1213	C₁₂H₁₀	Heptalene	heptalene
1214	C₆F₆	hexafluorobenzene	c6f6
1215	C₁₄H₁₀	Anthracene	anth
1216	C₁₄H₁₀	Phenanthrene	phenanthrene
1217	C₁₂H₁₀N₂	azobenzene	azobenzene
1218	C₁₆H₁₀	Pyrene	pyrene
1219	C₁₈H₁₂	Tetracene	tetracene
1220	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