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

List of which calculations are completed at B2PLYP /6-31G

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	K	Potassium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	KH	Potassium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Mg	Magnesium atom	¹S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	TiH	Titanium monohydride	⁴Φ	C_∞v
22	ZnH⁺	Zinc, protonated
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	B	Boron atom	²P	K_h
26	Al	Aluminum atom	²P	K_h
27	Al^-	Aluminum atom anion	³P	K_h
28	Al⁺	Aluminum atom cation	¹S	K_h
29	Sc	Scandium atom	²D	K_h
30	Sc⁺	Scandium cation	³D	K_h
31	Ga	Gallium atom	²P
32	Ga^-	Gallium atom anion	³P	O_h
33	Ga⁺	Gallium atom cation	¹S
34	BH	Boron monohydride	¹Σ	C_∞v
35	BH	Boron monohydride	³Π	C_∞v
36	ScH	Scandium monohydride	¹Σ	C_∞v
37	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
38	GaH	Gallium monohydride	¹Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₃⁺	boron trihydride cation	²B₂	C_2v
41	BH₃⁺	boron trihydride cation		C_2v
42	AlH₃	aluminum trihydride	¹A₁^'	D_3h
43	AlH₃^-	aluminum trihydride anion		C_3v
44	ScH₃	Scandium trihydride	¹A₁^'	D_3h
45	ScH₃	Scandium trihydride	¹A₁	C_3v
46	BH₄	borohydride	²B₂	C_2v
47	BH₄^-	borohydride anion	¹A₁	T_d
48	C	Carbon atom	³P₀	K_h
49	C^-	Carbon atom anion	²D	K_h
50	Si	Silicon atom	³P	K_h
51	Si	Silicon atom	¹S	K_h
52	Si^-	Silicon atom anion	⁴S	K_h
53	Ge	Germanium atom	³P	K_h
54	Ge^-	Germanium anion	⁴S	K_h
55	Ge⁺	Germanium cation	²P	K_h
56	CH	Methylidyne	²Π_1/2	C_∞v
57	SiH	Silylidyne	²Π	C_∞v
58	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
59	GeH	germylidene	²Π	C_∞v
60	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	GeH₂	germylene	¹A₁	C_2v
68	CH₃	Methyl radical	²A₁	D_3h
69	CH₃^-	methyl anion	¹A₁	C_3v
70	CH₃⁺	methyl cation	¹A₁^'	D_3h
71	SiH₃	Silyl radical	²A₁	C_3v
72	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
73	GeH₃	Germyl radical	²A₁	C_3v
74	GeH₃⁺	germyl cation	¹A₁^'	D_3h
75	CH₄	Methane	¹A₁	T_d
76	CH₄^-	Methane anion	²A₁	T_d
77	CH₄^-	Methane anion	²A₁	C_3v
78	SiH₂D₂	silane-d2
79	SiH₄	Silane	¹A₁	T_d
80	GeH₄	Germane	¹A₁	T_d
81	SiH₅⁺	Silane, protonated
82	N	Nitrogen atom	⁴S	K_h
83	P	Phosphorus atom	⁴S	K_h
84	V	Vanadium atom	⁴F	K_h
85	V⁺	Vanadium atom cation	⁵D	K_h
86	As	Arsenic atomic	⁴S	K_h
87	As^-	Arsenic anion	³P	K_h
88	As⁺	Arsenic cation	³P	K_h
89	PH	phosphorus monohydride	³Σ^-	C_∞v
90	AsH	Arsenic monohydride	³Σ	C_∞v
91	NH₂	Amino radical	²B₁	C_2v
92	NH₂⁺	Amino cation	³B₁	C_2v
93	NH₂⁺	Amino cation	¹A₁	C_2v
94	NH₃	Ammonia	¹A₁	C_3v
95	NH₃^-	Ammonia anion	²A₁	C_3v
96	NH₃⁺	ammonia cation	²A₂^"	D_3h
97	PH₃	Phosphine	¹A₁	C_3v
98	PH₃⁺	Phosphine cation	²A₁	C_3v
99	AsH₃	Arsine	¹A₁	C_3v
100	AsH₃⁺	Arsine cation	²A₁	C_3v
101	AsH₄⁺	Arsonium
102	NH₄	Ammonium radical
103	NH₄⁺	ammonium cation	¹A₁	T_d
104	PH₄	Phosphoranyl radical
105	PH₄⁺	phosphonium cation
106	O	Oxygen atom	³S	K_h
107	S	Sulfur atom	³P	K_h
108	S	Sulfur atom
109	S^-	Sulfur atom anion	²P	K_h
110	S⁺	Sulfur atom cation	⁴S	K_h
111	Se	Selenium atom	³P	K_h
112	Se^-	Selenium atom anion	²P	K_h
113	Se⁺	Selenium atom cation	⁴S	K_h
114	OH	Hydroxyl radical	²Π	C_∞v
115	OH^-	hydroxide anion	¹Σ	C_∞v
116	OH⁺	hydoxyl cation	³Σ	C_∞v
117	HS	Mercapto radical	²Π	C_∞v
118	HS^-	mercapto anion	¹Σ	C_∞v
119	HS⁺	sulfur monohydride cation	³Σ	C_∞v
120	CrH	Chromium hydride	⁶Σ	C_∞v
121	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
122	HSe	Selenium monohydride	²Π	C_∞v
123	HSe^-	selenium monohydride anion	¹Σ	C_∞v
124	HSe⁺	selenium monohydride cation	³Σ	C_∞v
125	H₂O	Water	¹A₁	C_2v
126	H₂O^-	water anion	²A₁	C_2v
127	H₂O^-	water anion	²A^'	C_s
128	H₂O⁺	water cation	²B₁	C_2v
129	HDO	Water-d1	¹A₁	C_2v
130	H₂S	Hydrogen sulfide	¹A₁	C_2v
131	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
132	H₂Se	Hydrogen selenide	¹A₁	C_2v
133	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
134	H₃O⁺	hydronium cation	¹A₁	C_3v
135	H₃S⁺	Sulfonium cation	¹A₁	C_3v
136	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
137	F	Fluorine atom	²P	K_h
138	F^-	Fluorine atom anion	¹S	K_h
139	F⁺	Fluorine atom cation	³S	K_h
140	F⁺	Fluorine atom cation	¹D	K_h
141	Cl	Chlorine atom	²P	K_h
142	Cl^-	Chlorine atom anion	¹S	K_h
143	Cl⁺	Chlorine atom cation	³P	K_h
144	Cl⁺	Chlorine atom cation	¹D	K_h
145	Br	Bromine atom	²P	K_h
146	Br^-	Bromine atom anion	¹S	K_h
147	Br⁺	Bromine atom cation	³P	K_h
148	HF	Hydrogen fluoride	¹Σ	C_∞v
149	HF^-	hydrogen fluoride anion	²Σ	C_∞v
150	HF⁺	hydrogen fluoride cation	²Π	C_∞v
151	HCl	Hydrogen chloride	¹Σ	C_∞v
152	HCl^-	hydrogen chloride anion	²Σ	C_∞v
153	HCl⁺	hydrogen chloride cation	²Π	C_∞v
154	HBr	hydrogen bromide	¹Σ	C_∞v
155	HBr^-	hydrogen bromide anion	²Σ	C_∞v
156	HBr⁺	hydrogen bromide cation	²Π	C_∞v
157	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
158	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
159	Ne	Neon atom	¹S	K_h
160	Ne	Neon atom
161	Kr	Krypton atom	¹S	K_h
162	Kr⁺	Krypton cation	²P	K_h
163	HeLi⁺	Helium Lithium cation
164	NeH	neon hydrogen	²Σ	C_∞v
165	ArH⁺	Argon hydride cation	¹Σ	C_∞v
166	KrH⁺	Protonated Krypton	¹Σ	C_∞v
167	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
168	NaLi	lithium sodium	¹Σ	C_∞v
169	Na₂	Sodium diatomic	¹Σ_g	D_∞h
170	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
171	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
172	NaK⁺	Sodium Potassium diatomic cation		1
173	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
174	BeMg	Beryllium Magnesium	¹Σ	C_∞v
175	LiB	Lithium boride	³Π	C_∞v
176	LiAl	Lithium Aluminum
177	NaAl	Sodium aluminum	¹Σ	C_∞v
178	BeB	Beryllium monoboride	²Π	C_∞v
179	B₂	Boron diatomic	³Σ_g	D_∞h
180	B₂	Boron diatomic	¹Σ_g	D_∞h
181	B₂	Boron diatomic	⁵Σ_u	D_∞h
182	B₂⁺	Boron diatomic cation	²Π	D_∞h
183	BAl	Boron Aluminum	³Σ	C_∞v
184	BGa	Boron Gallium	³Σ	C_∞v
185	AlGa	Aluminum Gallium	³Σ	C_∞v
186	AlGa	Aluminum Gallium	¹Σ	C_∞v
187	Ga₂	Gallium diatomic	³P_iu
188	HBBH	Diborane(2)	³Σ_G	D_∞h
189	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
190	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
191	B₂H₆	Diborane	¹A_g	D_2h
192	B₂H₆⁺	Diborane cation
193	Al₂H₆	dialane	¹A_G	D_2h
194	Ga₂H₆	digallane	¹A_G	D_2h
195	BeC	Beryllium Carbide	³Σ^-	C_∞v
196	BeC	Beryllium Carbide
197	CaC	Calcium monocarbide
198	AlC	Aluminum carbide	⁴Σ	C_∞v
199	BSi	Boron silicide	⁴Σ	C_∞v
200	BSi	Boron silicide	²Σ	C_∞v
201	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
202	C₂	Carbon diatomic	³Σ_g^-
203	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
204	SiC	silicon monocarbide	³Σ	C_∞v
205	SiC	silicon monocarbide	¹Σ	C_∞v
206	GeC	Germanium monocarbide	¹Σ	C_∞v
207	SiGe	Silicon Germanium
208	C₂H	Ethynyl radical	²Σ	C_∞v
209	C₂H^-	Ethynyl anion	¹Σ	C_∞v
210	C₂H₂	Acetylene	¹Σ_g	D_∞h
211	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
212	C₂H₂⁺	acetylene cation
213	H₂CC^-	vinylidene anion
214	HCCH^-	acetylene anion
215	HCCH^-	acetylene anion
216	Si₂H₂	disilyne
217	Si₂H₂	disilyne
218	Si₂H₂	disilyne
219	Si₂H₂	disilyne
220	CH₃Li	methyl lithium	¹A₁	C_3v
221	CH₂BH	methyleneborane	¹A₁	C_2v
222	C₂H₃	vinyl	²A^'	C_s
223	C₂H₃^-	vinyl anion	¹A^'	C_s
224	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
225	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
226	C₂H₄	Ethylene	¹A_g	D_2h
227	C₂H₄^-	Ethylene anion	²A_g	C_2h
228	C₂H₄⁺	Ethylene cation	²B₃	D₂
229	Si₂H₄	Disilene
230	Si₂H₄	Disilene
231	Si₂H₄	Disilene
232	CH₃BH₂	methylborane	¹A^'	C_s
233	C₂H₅	Ethyl radical	²A^'	C_s
234	C₂H₅^-	Ethyl anion	¹A^'	C_s
235	C₂H₆	Ethane	¹A_1g	D_3d
236	C₂H₆⁺	ethane cation	²A_g	C_i
237	Si₂H₆	disilane	¹E_u	D_3d
238	LiN	Lithium Nitride	³Σ	C_∞v
239	LiP	Lithium monophosphide
240	LiP	Lithium monophosphide
241	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
242	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
243	MgN	Magnesium Nitride
244	MgN	Magnesium Nitride
245	BP	Boron monophosphide	³Π	C_∞v
246	BP	Boron monophosphide	¹Σ	C_∞v
247	AlP	Aluminum monophosphide	³Σ	C_∞v
248	AlP	Aluminum monophosphide	³Π	C_∞v
249	AlP	Aluminum monophosphide	¹Σ	C_∞v
250	GaP	Gallium monophosphide	³Σ	C_∞v
251	GaP	Gallium monophosphide	¹Σ	C_∞v
252	GaAs	Gallium arsenide	³Π
253	GaAs	Gallium arsenide	¹Σ
254	BN	boron nitride	³Π	C_∞v
255	BN	boron nitride	¹Σ	C_∞v
256	CN	Cyano radical	²Σ	C_∞v
257	CN^-	cyanide anion	¹Σ	C_∞v
258	SiP	Silicon monophosphide	²Π	C_∞v
259	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
260	N₂	Nitrogen diatomic
261	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
262	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
263	PN	Phosphorus mononitride	¹Σ	C_∞v
264	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
265	HCN	Hydrogen cyanide	¹Σ	C_∞v
266	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
267	HNC⁺	hydrogen isocyanide cation
268	HCP⁺	Phosphaethyne cation
269	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
270	LiNH₂	lithium amide
271	HBNH	Boranimine	¹Σ	C_∞v
272	H₂NN	Isodiazene
273	N₂H₂	(E)-diazene	¹A_g	C_2h
274	N₂H₂	(Z)-Diazene	¹A₁	C_2v
275	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
276	CH₂NH	Methanimine	¹A^'	C_s
277	CH₂NH⁺	Methanimine cation
278	CHNH₂	aminomethylene
279	CHNH₂⁺	Aminocarbene cation
280	CH₂PH	Phosphaethene	¹A^'	C_s
281	BH₂NH₂	Boranamine
282	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
283	N₂H₄	Hydrazine	¹A	C₂
284	N₂H₄⁺	hydrazine cation	²A_G	C_2h
285	CH₃NH₂	methyl amine	¹A^'	C_s
286	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
287	SiH₃NH₂	Silane, amino
288	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
289	BH₃PH₃	borane phosphine
290	BH₃NH₃	borane ammonia	¹A₁	C_3v
291	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
292	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
293	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
294	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
295	N₂H₇⁺	ammonia ammonium dimer
296	LiO	lithium oxide	²Σ	C_∞v
297	LiS	Lithium monosulfide	²Π	C_∞v
298	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
299	NaO	sodium monoxide	²Σ	C_∞v
300	KO	Potassium monoxide	²Σ	C_∞v
301	KO⁺	Potassium monoxide cation	³Σ	C_∞v
302	NaS	Sodium sulfide	²Π	C_∞v
303	LiSe	Lithium monoselenide
304	CaO	Calcium monoxide	¹Σ	C_∞v
305	CaS	Calcium sulfide	¹Σ	C_∞v
306	BO	boron monoxide	²Σ	C_∞v
307	ScO	Scandium monoxide	²Σ	C_∞v
308	GaS	Gallium monosulfide
309	CO	Carbon monoxide	¹Σ	C_∞v
310	CO^-	carbon monoxide anion	²Π	C_∞v
311	CO⁺	carbon monoxide cation	²Σ	C_∞v
312	SiO	Silicon monoxide	¹Σ	C_∞v
313	SiS	silicon monosulfide	¹Σ	C_∞v
314	TiO	Titanium monoxide	³Δ	C_∞v
315	CSe	Carbon monoselenide	¹Σ	C_∞v
316	GeO	Germanium monoxide	¹Σ	C_∞v
317	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
318	GeS	Germanium monosulfide	¹Σ	C_∞v
319	SiSe	Silicon Monoselenide
320	SiSe⁺	Silicon Monoselenide cation
321	GeSe	Germanium monoselenide
322	NO	Nitric oxide	²Π	C_∞v
323	NO^-	nitric oxide anion	³Σ	C_∞v
324	NO⁺	nitric oxide cation	¹Σ	C_∞v
325	NS	Mononitrogen monosulfide	²Π	C_∞v
326	PO	Phosphorus monoxide	²Π	C_∞v
327	PS	phosphorus sulfide	²Σ	C_∞v
328	VO	Vanadium monoxide	⁴Σ^-
329	NSe	Nitrogen monoselenide	²Π	C_∞v
330	AsS	Arsenic monosulfide	²Π	C_∞v
331	PSe	Phosphorus monoselenide	²Π	C_∞v
332	AsSe	Arsenic monoselenide	²Π	C_∞v
333	O₂	Oxygen diatomic	³Σ_g	D_∞h
334	O₂^-	oxygen diatomic anion	²Π	D_∞h
335	O₂^--	dioxygen dianion
336	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
337	SO	Sulfur monoxide	³Σ	C_∞v
338	SO	Sulfur monoxide	¹Σ	C_∞v
339	SO⁺	sulfur monoxide cation	²Π	C_∞v
340	S₂	Sulfur diatomic	³Σ_g	D_∞h
341	SeO	Selenium monoxide	³Σ	C_∞v
342	Se₂	Selenium diatomic	³Σ_g	D_∞h
343	LiOH	lithium hydroxide	¹Σ	C_∞v
344	KOH	Potassium hydroxide	¹Σ	C_∞v
345	BeOH	beryllium monohydroxide	²A^'	C_s
346	BeOH	beryllium monohydroxide	²Σ	C_∞v
347	HBO	Boron hydride oxide	¹Σ	C_∞v
348	HBS	hydrogen boron sulfide	¹Σ	C_∞v
349	COH	Hydroxymethylidyne
350	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
351	HCO	Formyl radical	²A^'	C_s
352	HCO^-	formyl anion	¹A^'	C_s
353	HCO⁺	Formyl cation	¹Σ	C_∞v
354	HNO	Nitrosyl hydride	¹A^'	C_s
355	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
356	NOH	Hydroxyimidogen	³A^"	C_s
357	NOH⁺	O-protonated nitric oxide	²A^'	C_s
358	HO₂	Hydroperoxy radical	²A^"	C_s
359	HO₂⁺	Hydroperoxy cation	³A^"	C_s
360	HSO⁺	Sulfur Monoxide, S-protonated
361	SOH	Sulfur Hydroxide
362	SOH⁺	Sulfur Monoxide, protonated
363	H₂CO	Formaldehyde	¹A₁	C_2v
364	H₂CO^-	formaldehyde anion	²A^'	C_s
365	H₂CO^-	formaldehyde anion
366	H₂CO⁺	formaldehyde cation	²B₂	C_2v
367	H₂CS	Thioformaldehyde	¹A₁	C_2v
368	H₂CS^-	thioformaldehyde anion
369	H₂CS^-	thioformaldehyde anion
370	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
371	H₂CSe	Selenoformaldehyde
372	H₂NO	nitroxide	²B₁	C_2v
373	H₂NO	nitroxide	²A^'	C_s
374	H₂O₂	Hydrogen peroxide	¹A	C₂
375	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
376	H₂OO	water oxide
377	HOSH	hydrogen thioperoxide
378	H₂S₂	Disulfane	¹A	C₂
379	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
380	H₂Se₂	hydrogen diselenide
381	CH₂OH	Hydroxymethyl radical	²A	C₁
382	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
383	CH₃O^-	methoxy anion	¹A₁	C_3v
384	CH₃O⁺	Methoxy cation	³A₁	C_3v
385	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
386	NH₂OH	hydroxylamine	¹A^'	C_s
387	NH₂OH⁺	Hydroxylamine cation
388	NH₂SH	Thiohydroxylamine
389	NH₂SH	Thiohydroxylamine
390	NH₃S	sulfidoazane
391	CH₃OH	Methyl alcohol	¹A^'	C_s
392	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
393	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
394	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
395	CH₃SH	Methanethiol	¹A^'	C_s
396	CH₃SH⁺	Methanethiol cation	²A^"	C_s
397	SiH₃OH	silanol
398	NH₂OH₂⁺	protonated hydroxylamine
399	NH₃OH⁺	N-protonated hydroxylamine
400	H₂OH₂O	water dimer	¹A^'	C_s
401	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
402	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
403	LiF	lithium fluoride	¹Σ	C_∞v
404	LiCl	lithium chloride	¹Σ	C_∞v
405	NaF	sodium fluoride	¹Σ	C_∞v
406	NaF⁺	sodium fluoride cation	²Σ	C_∞v
407	NaCl	Sodium Chloride	¹Σ	C_∞v
408	LiBr	Lithium Bromide	¹Σ	C_∞v
409	LiF⁺	lithium fluoride cation	²Π	C_∞v
410	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
411	TiCl	Titanium Monochloride	⁴Σ	C_∞v
412	ZnF	Zinc monofluoride	²Σ	C_∞v
413	CaBr	Calcium monobromide
414	BF	Boron monofluoride	¹Σ	C_∞v
415	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
416	AlCl	Aluminum monochloride	¹Σ	C_∞v
417	ScF	Scandium monofluoride	¹Σ	C_∞v
418	GaF	Gallium monofluoride	¹Σ	C_∞v
419	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
420	AlBr	Aluminum monobromide
421	GaCl	Gallium monochloride	¹Σ_G	C_∞v
422	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
423	GaBr	Gallium monobromide
424	CF	Fluoromethylidyne	²Π	C_∞v
425	SiF	silicon monofluoride	²Π	C_∞v
426	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
427	SiCl	Clorosilylidyne	²Π	C_∞v
428	CBr	Carbon monobromide	²Π	C_∞v
429	GeF	Germanium monofluoride	²Π	C_∞v
430	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
431	GeCl	Germanium monochloride	²Π	C_∞v
432	GeCl⁺	Germanium monochloride cation
433	SiBr	Silicon monobromide	²Π	C_∞v
434	SiBr⁺	Silicon monobromide cation
435	NCl	nitrogen monochloride	³Σ	C_∞v
436	AsF	Arsenic monofluoride	³Σ	C_∞v
437	AsCl	Arsenic monochloride	³Σ	C_∞v
438	PBr	Phosphorus monobromide
439	FO	Oxygen monofluoride	²Π	C_∞v
440	ClO	Monochlorine monoxide	²Π	C_∞v
441	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
442	SF	Monosulfur monofluoride	²Π	C_∞v
443	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
444	SCl	sulfur monochloride	²Π	C_∞v
445	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
446	BrO	Bromine monoxide	²Π	C_∞v
447	BrO⁺	Bromine monoxide cation
448	SeF	Selenium monofluoride	²Π	C_∞v
449	SBr	Sulfur monobromide radical
450	SBr⁺	Sulfur monobromide cation
451	SeCl	Selenium monochloride	²Π	C_∞v
452	SeBr	Selenium monobromide
453	BrCl	Bromine monochloride	¹Σ	C_∞v
454	F₂	Fluorine diatomic	¹Σ_g	D_∞h
455	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
456	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
457	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
458	ClF⁺	clorine monofluoride cation	²Π	C_∞v
459	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
460	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
461	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
462	BrF	Bromine monofluoride	¹Σ	C_∞v
463	Br₂	Bromine diatomic	¹Σ_g	D_∞h
464	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
465	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
466	HCF	Fluoromethylene	¹A^'	C_s
467	HCF	Fluoromethylene	³A^"	C_s
468	HSiF	fluorosilylene
469	HSiCl	Chlorosilylene
470	HSiBr	monobromosilylene
471	HOF	Hypofluorous acid	¹A^'	C_s
472	HOCl	hypochlorous acid	¹A^'	C_s
473	HOCl⁺	hypochlorous acid cation
474	HOBr	Hypobromous acid	¹A^'	C_s
475	F₂H⁺	Fluorine, protonated	¹A^'	C_s
476	ClFH⁺	Chlorine fluoride, F-protonated
477	FClH⁺	Chlorine fluoride, Cl-protonated
478	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
479	CH₂Br	bromomethyl radical
480	CH₂F	fluoromethyl radical	²A	C_s
481	CH₂F⁺	fluoromethyl cation
482	CH₂Cl⁺	chloromethyl cation
483	CH₂Cl	chloromethyl radical	²A^'	C_s
484	CH₂Cl	chloromethyl radical	²B₁	C_2v
485	NH₂Cl	chloramine	¹A^'	C_s
486	CH₃F⁺	methyl fluoride cation
487	CD₃F	methylfluoride-d3	¹A₁	C_3v
488	CH₃F	Methyl fluoride	¹A₁	C_3v
489	CH₃Cl	Methyl chloride	¹A₁	C_3v
490	CH₃Cl⁺	Methyl chloride cation
491	SiH₃F	monofluorosilane	¹A₁	C_3v
492	SiH₃Cl	chlorosilane	¹A₁	C₁
493	CH₃Br	methyl bromide	¹A₁	C_3v
494	GeH₃F	monofluorogermane
495	GeH₃Cl	monochlorogermane
496	SiH₃Br	bromosilane	¹A₁	C_3v
497	NH₃Cl⁺	protonated monochloroammonia
498	CH₃ClH⁺	methyl chloride, protonated
499	NH₄Cl	Ammonium chloride
500	LiNe⁺	Lithium Neon cation
501	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
502	Ar₂	Argon diatomic	¹S_g	D_∞h
503	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
504	Li₃	Lithium trimer	²B₂	C_2v
505	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
506	C₃	carbon trimer	¹Σ_g	D_∞h
507	C₃	carbon trimer	¹A₁	C_2v
508	SiC₂	Silicon dicarbide
509	C₃H₃	cyclopropenyl radical	²A^'	C_s
510	C₃H₄	cyclopropene	¹A₁	C_2v
511	CH₂CCH₂	allene	¹A₁	D_2d
512	CH₃CCH	propyne	¹A^'	C_3v
513	C₃H₅	Allyl radical	²A₂	C_2v
514	C₃H₅	Allyl radical	²A^"	C_s
515	C₃H₆	Cyclopropane	¹A₁^'	D_3h
516	CH₂CHCH₃	Propene	¹A^'	C_s
517	C₃H₇	n-Propyl radical	²A^"	C₁
518	C₃H₇⁺	cyclopropane, protonated
519	CH₃CHCH₃	Isopropyl radical	²A	C₂
520	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
521	C₃H₈	Propane	¹A₁	C_2v
522	Si₃H₈	trisilane
523	LiCN	lithium cyanide	¹Σ	C*V LiCN
524	LiCN	lithium cyanide	¹A^'	C_s
525	LiCN	lithium cyanide	¹Σ	C*V LiNC
526	NaCN	Sodium Cyanide	¹Σ	C_∞v
527	NaCN	Sodium Cyanide	¹A	C_s
528	NaCN	Sodium Cyanide	¹Σ	C_∞v
529	KCN	Potassium cyanide	¹Σ	C_∞v
530	KCN	Potassium cyanide	¹Σ	C_∞v
531	KCN	Potassium cyanide	¹A^'	C_s
532	ZnCN	Zinc monocyanide	²Σ	C_∞v
533	ZnNC	Zinc isocyanide	²Σ	C_∞v
534	AlCN	Aluminum monocyanide
535	AlNC	Aluminum isocyanide
536	CNN	Diazocarbene
537	N₃	azide radical	²Π_g	D_∞h
538	N₃⁺	azide cation	³Σ_g	D_∞h
539	N₃⁺	azide cation	³Σ	C_∞v
540	HCCN	cyanomethylene	³A^"	C_s
541	HCCN	cyanomethylene	³Σ	C_∞v
542	HCCN	cyanomethylene
543	HN₃	hydrogen azide	¹A^'	C_s
544	HN₃⁺	Hydrazoic acid cation
545	HNCNH	diiminomethane	¹A	C₂
546	NH₂CN	cyanamide	¹A₁	C_2v
547	HNNNH⁺	1,2-Triazadienium
548	NH₂NN⁺	hydrazoic acid, protonated
549	CH₃CN	Acetonitrile	¹A₁	C_3v
550	CH₃CN^-	acetonitrile anion	²E	C_3v
551	CH₃CN^-	acetonitrile anion	²A^'	C_s
552	CHNCH₂	2H-Azirine
553	CHNHCH	1H-Azirine
554	H₂CCNH	Ethenimine
555	H₂CNCH	methyleneaminomethylene
556	HCCNH₂	Ethynamine
557	HCNCH₂⁺	2H-Azirine cation
558	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
559	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
560	NH₂CNH⁺	cyanamide, cn protonated
561	NH₃CN⁺	cyanamide, amine protonated
562	CH₂CHNH	vinylazine	²A^"	CS cis
563	CH₂CHNH	vinylazine	²A^"	CS trans
564	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
565	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
566	CH₃CH₂NH₂	Ethylamine
567	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
568	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
569	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
570	Li₂O	dilithium oxide	¹Σ_g	D_∞h
571	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
572	Li₂S	dilithium sulfide	¹A₁	C_2v
573	Na₂O	disodium monoxide	¹Σ_g	Linear
574	Na₂O	disodium monoxide	¹A₁	C_2v
575	Na₂S	Sodium sulfide
576	Na₂S	Sodium sulfide
577	LiO₂	Lithium dioxide
578	NaO₂	Sodium superoxide
579	CCO	Dicarbon monoxide	³Σ	C_∞v
580	CCO	Dicarbon monoxide	¹Π	C_∞v
581	NCO	isocyanato radical	²Π	C_∞v
582	N₂O	Nitrous oxide	¹Σ	C_∞v
583	N₂O^-	Nitrous oxide anion	²A^'	C_s
584	CO₂	Carbon dioxide	¹Σ_g	D_∞h
585	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
586	OCS	Carbonyl sulfide	¹Σ	C_∞v
587	CS₂	Carbon disulfide	¹Σ_g	D_∞h
588	CS₂^-	Carbon disulfide anion	²A₁	C_2v
589	TiO₂	Titanium dioxide	¹A₁	C_2v
590	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
591	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
592	OCSe	Carbonyl selenide	¹Σ	C_∞v
593	SCSe	Carbon sulfide selenide
594	CSe₂	Carbon diselenide	¹A₁	D_∞h
595	NO₂	Nitrogen dioxide	²A₁	C_2v
596	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
597	NSO	sulfinyl amidogen
598	SNO	Nitrogen oxide sulfide
599	O₃	Ozone	¹A₁	C_s
600	SO₂	Sulfur dioxide	¹A₁	C_2v
601	SSO	Disulfur monoxide	¹A^'	C_s
602	S₃	Sulfur trimer	¹A₁	C_2v
603	S₃	Sulfur trimer
604	S₃⁺	Sulfur trimer cation	²B₂	C_2v
605	SeO₂	Selenium dioxide	¹A₁	C_2v
606	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
607	HCCO	ketenyl radical	²Π	C_∞v
608	HCCO	ketenyl radical	²A^"	C_s
609	HCNO	fulminic acid	¹Σ	C_∞v
610	HCNO	fulminic acid	¹A^'	C_s
611	HNCS	Isothiocyanic acid
612	HNCS	Isothiocyanic acid
613	HSCN	thiocyanic acid	¹A^'	C_s
614	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
615	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
616	HOCO	Hydrocarboxyl radical	¹A^'	cis
617	HOCO	Hydrocarboxyl radical	¹A^'	trans
618	O₃H⁺	protonated ozone	¹A^'	C_s
619	O₃H⁺	protonated ozone
620	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
621	C₂H₂O	Oxirene	¹A₁	C_2v
622	CH₂CO	Ketene	¹A₁	C_2v
623	CH₂CS	Thioketene
624	Be(OH)₂	Beryllium hydroxide
625	Be(OH)₂	Beryllium hydroxide
626	Be(OH)₂	Beryllium hydroxide
627	NH₂NO	Nitrosamide	¹A	C₁
628	H₂COO	Dioxymethyl radical	²A^'	C_s
629	H₂COO⁺	dioxymethyl cation	²A^'	C_s
630	HCOOH	Formic acid	¹A^'	C_s
631	HCOOH	Formic acid
632	HSSSH	trisulfane	¹A^'	C_s
633	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
634	BH₃CO	Borane carbonyl	¹A₁	C_3v
635	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
636	CH₂COH⁺	ketene, protonated
637	CH₂NOH	formaldoxime	¹A^'	C_s
638	CH₃NO	nitrosomethane	¹A^'	C_s
639	CHONH₂	formamide	¹A^'	Planar
640	CHONH₂	formamide	¹A	Non-Planar
641	CNOH₃	1,2-oxaziridine	¹A	C₁
642	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
643	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
644	CHSNH₂	thioformamide
645	NHCHSH	Methanimidothioic acid
646	C₂H₄O	Ethylene oxide	¹A₁	C_2v
647	C₂H₄O⁺	ethylene oxide cation
648	CH₃CHO	Acetaldehyde	¹A^'	C_s
649	CH₃CHO⁺	acetaldehyde cation
650	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
651	C₂H₄S	Thiirane	¹A₁	C_2v
652	CH₂CHSH	Ethenethiol
653	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
654	NH₂CHOH⁺	Formamide, O-protonated
655	CH₃SSH	Hydrogen methyl disulfide
656	HSCH₂SH	Methanedithiol
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	CuF₂	Copper difluoride	²Π_g	D_∞h
669	CNF	iso cyanogen fluoride	¹Σ	C_∞v
670	BrCN	Cyanogen bromide	¹Σ	C_∞v
671	FBO	Boron monofluoride monoxide
672	BeBr₂	Beryllium bromide
673	CaBr₂	Calcium dibromide
674	FCO	Carbonyl fluoride	²A^'	C_s
675	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
676	ClCO	carbonyl monochloride	²A^'	C_s
677	BF₂	Boron difluoride radical	²A₁	C_2v
678	FNO	Nitrosyl fluoride	¹A^'	C_s
679	ClNO	Nitrosyl chloride	¹A^'	C_s
680	FNS	Thionitrosyl fluoride	¹A^'	C_s
681	FSN	Thiazyl fluoride	¹A^'	C_s
682	OPCl	Phosphorus oxychloride
683	CF₂	Difluoromethylene	¹A₁	D_∞h
684	CFCl	chlorofluoromethylene	¹A^'	C_s
685	SiF₂	Silicon difluoride	¹A₁	C_2v
686	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
687	GeCl₂	Germanium dichloride	¹A₁	C_2v
688	CBr₂	dibromomethylene	¹A₁	C_2v
689	CBr₂	dibromomethylene	³B₁	C_2v
690	FOO⁺	Fluorine dioxide cation
691	OClO	Chlorine dioxide	²B₁	D_∞h
692	OClO^-	Chlorine dioxide anion	¹A^'	C_s
693	ClSO	Sulfur chloride oxide	²A^"	C_s
694	BrOO	Bromine dioxide
695	OBrO	Bromine dioxide radical	²B₁	C_2v
696	PF₂	Phosphorus difluoride
697	PF₂⁺	Phosphorus difluoride cation
698	FClO	chlorosyl fluoride	¹A^'	C_s
699	ClOF	Chlorine hypofluorite	¹A^'	C_s
700	SF₂	sulfur difluoride	¹A₁	C_2v
701	SeF₂	Selenium difluoride
702	SeCl₂	Selenium Dichloride
703	SBr₂	Sulfur dibromide
704	SeBr₂	Selenium dibromide
705	Br₃^-	tribromide anion
706	SFCl	Sulfur chloride fluoride
707	HCCF	Fluoroacetylene	¹Σ	C_∞v
708	HCCCl	Chloroacetylene	¹Σ	C_∞v
709	HCCBr	bromoacetylene	¹Σ	C_∞v
710	HFCO⁺	formyl fluoride cation	²A^'	C_s
711	CHCl₂	dichloromethyl radical	²B₁	C_2v
712	CHCl₂	dichloromethyl radical	²A^'	C_s
713	CHF₂	difluoromethyl radical	²A	C_s
714	CHF₂⁺	difluoromethyl cation
715	CHFCl	Chlorofluoromethyl radical
716	CHFCl⁺	Chlorofluoromethyl cation
717	CHCl₂⁺	dichloromethyl cation
718	CHBr₂	dibromomethyl radical
719	NHF₂	difluoramine
720	NHCl₂	dichloroamine
721	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
722	SiH₂F₂	difluorosilane
723	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
724	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
725	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
726	CH₂Br₂	dibromomethane	¹A₁	C_2v
727	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
728	CH₃MgBr	Methyl Magnesium Bromide
729	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
730	CH₂FOH	fluoromethanol
731	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
732	CHClCH₃	1-chloroethyl radical	²A	C₁
733	C₂H₅Br	Ethyl bromide	¹A^'	C_s
734	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
735	C₄	Carbon tetramer	³Σ_g	D_∞h
736	C₄	Carbon tetramer
737	C₄H₂	Diacetylene	¹Σ_g	D_∞h
738	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
739	C₄H₄	Tetrahedrane
740	C₄H₆	1-Methylcyclopropene	¹A	C₁
741	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
742	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
743	C₄H₈	methylcyclopropane	¹A^'	C_s
744	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
745	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
746	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
747	Li₃N	trilithium nitride	¹A^'	D_3h
748	Li₃N	trilithium nitride	¹A₁	C_3v
749	C₂N₂	Cyanogen	¹Σ_g	D_∞h
750	As₄	Arsenic tetramer	¹A₁	T_d
751	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
752	H₂CNCN	cyanamide, methylene
753	HNCCNH	Ethenediimine
754	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
755	CH₃N₃	methyl azide	¹A^'	C_s
756	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
757	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
758	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
759	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
760	C₂H₅CN	ethyl cyanide	¹A^'	C_s
761	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
762	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
763	H₂NCHCHNH₂	diaminoethylene
764	CH₇N₃	triaminomethane
765	C₄H₈	cyclobutane	¹A₁	D_2d
766	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
767	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
768	N(SiH₃)₃	trisilylamine
769	(CH₃)₃NH⁺	protonated trimethyl amine
770	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
771	K₂O₂	dipotassium dioxide
772	C₃O	Tricarbon monoxide	¹Σ	C_∞v
773	ONNO	NO dimer	¹A_g	trans C2H
774	ONNO	NO dimer	¹A₁	cis C2V
775	S₂N₂	Disulfur dinitride	¹A_G	D_2h
776	CS₃^--	Carbonotrithioate
777	NO₃^-	nitrate anion	¹A₁^'	D_3h
778	SO₃	Sulfur trioxide	¹A₁^'	D_3h
779	SO₃^--	Sulfate dianion
780	S₄	Sulfur tetramer
781	S₄	Sulfur tetramer
782	S₄	Sulfur tetramer
783	HNO₃	Nitric acid	¹A^'	C_s
784	NH₂NO₂	nitramide	¹A^'	C_s
785	C₃H₂O	Propadienal
786	C₃H₂O	Propadienal
787	C₂H₂O₂	Ethanedial	¹A_g	C_2h
788	H₂SO₃	Sulfurous acid	¹A^'	C_s
789	C₂H₃NO	Nitrosoethylene
790	CH₃NCO	methylisocyante
791	HOCH₂CN	cyanomethanol
792	CH₃NO₂	Methane, nitro-	¹A^'	C_s
793	NH₂COOH	Carbamic acid	¹A^'	C_s
794	NH₂COOH	Carbamic acid	¹A	C₁
795	H₃AlO₃	Aluminum hydroxide
796	CH₂CHCHO	Acrolein	¹A^'	C_s
797	CH₂CHCHO	Acrolein
798	NH₂CONH₂	Urea	¹A₁	C_2v
799	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
800	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
801	CH₃COCH₂	Acetonyl radical	²A^"	C_s
802	CH₂C(OH)NH₂	1-amino vinyl alchohol
803	CH₃C(OH)=NH	Ethaninidic acid
804	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
805	HCONHCH₃	N-methylformamide	¹A^'	CS cis
806	HCONHCH₃	N-methylformamide	¹A^'	CS trans
807	CH₃CSNH₂	Ethanethioamide
808	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
809	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
810	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
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	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
820	C₃H₇OH	1-Propanol
821	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
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⁺	boron trifluoride cation	²B₂	C_2v
829	BF₃⁺	boron trifluoride cation
830	BClF₂	Chlorodifluoroborane
831	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
832	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
833	BCl₃⁺	Boron Trichloride cation
834	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
835	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
836	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
837	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
838	CF₂Cl	difluorochloromethyl radical
839	SiF₃	Silicon trifluoride radical	²A₁	C_3v
840	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
841	CFCl₂	dichlorofluoromethyl radical
842	CBr₃	tribromomethyl radical
843	ClO₂F	Chloryl fluoride	¹A^'	C_s
844	ClOOCl	Dichlorine dioxide	¹A	C₂
845	SSCl₂	Thiothionyl chloride
846	NF₃	Nitrogen trifluoride	¹A₁	C_3v
847	NCl₃	nitrogen trichloride	¹A₁	C_3v
848	AsCl₃	Arsenous trichloride	¹A₁	C_3v
849	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
850	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
851	ClF₃	Chlorine trifluoride	¹A₁	C_2v
852	HClO₃	Chloric Acid	¹A^'	C_s
853	HClO₃	Chloric Acid	¹A	C₁
854	CHF₃	Methane, trifluoro-	¹A₁	C_3v
855	SiHF₃	trifluorosilane
856	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
857	CHFClBr	fluorochlorobromomethane	¹A	C₁
858	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
859	CHBr₂F	dibromofluoromethane
860	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
861	AsF₃H⁺	Arsenic trifluoride, protonated
862	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
863	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
864	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
865	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
866	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
867	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
868	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
869	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
870	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
871	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
872	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
873	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
874	CH₂BrCH₂Cl	1-bromo-2-chloroethane
875	CH₂BrCH₂Cl	1-bromo-2-chloroethane
876	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
877	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
878	CH₂CHCH₂F	Allyl Fluoride
879	CH₂CHCH₂F	Allyl Fluoride
880	CH₃CHCHF	trans-1-Fluoro-1-propene
881	CH₂FCH₂OH	2-fluoroethanol
882	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
883	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
884	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
885	CH₂FCH₂CH₃	1-Fluoropropane
886	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
887	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
888	B₅H₉	pentaborane9
889	C₅H₄	pentatetraene
890	C₅H₆	Propellane	¹A₁	D_3h
891	C₅H₈	Bicyclo[1.1.1]pentane
892	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
893	CH₂N₄	1H-Tetrazole	¹A^'	C_s
894	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
895	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
896	C₄H₄N	pyrrolide radical	²A₂	C_2v
897	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
898	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
899	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
900	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
901	C₄H₅N	Pyrrole	¹A₁	C_2v
902	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
903	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
904	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
905	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
906	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
907	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
908	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
909	B₂O₃	diboron trioxide
910	B₂O₃	diboron trioxide
911	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
912	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
913	HSO₄^-	bisulfate anion	¹A^'	C_s
914	CHOOCHO	diformyl ether
915	C₃H₃NO	Isoxazole	¹A^'	C_s
916	C₃H₃NO	Oxazole	¹A^'	C_s
917	C₃H₃NS	Thiazole
918	C₄H₄O	Furan	¹A₁	C₂
919	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
920	C₄H₄Se	selenophene
921	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
922	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
923	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
924	CH₂CHSCHCH₂	Divinyl sulfide
925	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
926	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
927	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
928	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
929	C₄H₁₀O	1-Butanol	¹A^'	C_s
930	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
931	C₄H₁₀O	Methyl propyl ether	¹A	C₁
932	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
933	C₄H₉SH	1-Butanethiol
934	BrONO₂	Bromine nitrate	¹A^'	C_s
935	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
936	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
937	TiF₄	Titanium tetrafluoride	¹A₁	T_d
938	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
939	GeF₄	Germanium tetrafluoride	¹A₁	T_d
940	CCl₄	Carbon tetrachloride	¹A₁	T_d
941	CBrCl₂F	bromodichlorofluoromethane
942	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
943	CBr₂ClF	dibromochlorofluoromethane
944	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
945	CFBr₃	fluorotribromomethane	¹A₁	C_3v
946	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
947	CBr₄	Carbon tetrabromide	¹A₁	T_d
948	SiBr₄	Silicon tetrabromide	¹A₁	T_d
949	GeBr₄	Germanium tetrabromide
950	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
951	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
952	SeF₄	Selenium tetrafluoride
953	SCl₄	Sulfur tetrachloride
954	CH₂ClCCCl	1,3-dichloropropyne
955	CHCl₂CCH	3,3-dichloropropyne
956	CHCl₂CHO	dichloroacetaldehyde
957	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
958	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
959	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
960	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
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	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
977	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
978	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
979	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
980	C₆H₁₀	3-Hexyne	¹A₁	C_2v
981	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
982	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
983	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
984	C₆H₁₂	hex-1-ene	¹A^'	C_s
985	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
986	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
987	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
988	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
989	C₃H₂O₃	vinylene carbonate
990	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
991	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
992	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
993	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
994	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
995	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
996	C₅H₆O	2H-Pyran
997	C₅H₆O	Pentadienal
998	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
999	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1000	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1001	C₅H₈O	Cyclopentanone	¹A	C₂
1002	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1003	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1004	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1005	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1006	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1007	C₄F₂	difluorobutadiyne
1008	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1009	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1010	C₂ClF₃	Ethene, chlorotrifluoro-
1011	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1012	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1013	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1014	C₂Br₄	tetrabromoethene
1015	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1016	SiF₅^-	silicon pentafluoride anion
1017	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1018	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1019	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1020	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1021	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1022	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1023	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1024	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1025	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1026	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1027	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1028	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1029	C₄H₈O₂	Butanoic acid	¹A	C₁
1030	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1031	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1032	CH(CN)₃	tricyanomethane
1033	HN=C=C(CN)₂	Dicyanoketenimine
1034	C₅H₄O₂	furfural	¹A^'	OCCO cis
1035	C₅H₄O₂	furfural	¹A^'	OCCO trans
1036	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1037	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1038	C₅H₈O₂	Acetylacetone	¹A	C₂
1039	C₇H₁₀	Norbornene
1040	C₆H₁₂O	Oxepane
1041	F₂CCCF₂	tetrafluoroallene
1042	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1043	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1044	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1045	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1046	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1047	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1048	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1049	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1050	C₈H₆	Calicene	¹A₁	C_2v
1051	C₈H₈	cubane	¹A_1G	O_h
1052	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1053	C₈H₁₆	cyclooctane	¹A₁	D_4d
1054	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1055	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1056	S₄N₄	Tetrasulfur tetranitride
1057	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1058	C₅H₉NO₂	Proline	¹A	C₁
1059	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1060	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1061	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1062	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1063	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1064	C₆H₄Cl₂	1,4-dichlorobenzene
1065	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1066	C₉H₂₀	Nonane	¹A₁	C_2v
1067	C(CN)₄	tetracyanomethane	¹A₁	T_d
1068	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1069	C₃F₆	hexafluoropropene
1070	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1071	C₈H₁₈O	1-Octanol
1072	C₁₀H₈	Azulene	¹A₁	C_2v
1073	C₁₀H₈	naphthalene	¹A_g	D_2h
1074	C₁₀H₁₀	bullvalene
1075	C₁₀H₂₂	Decane	¹A_G	C_2h
1076	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1077	C₁₂H₈	biphenylene	¹A_g	D_2h
1078	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1079	S₂F₁₀	disulphur decafluoride
1080	C₁₃H₁₀	Fluorene
1081	C₁₄H₁₄	Bibenzyl	¹A	C₂
1082	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1083	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1084	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1085	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1086	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH^-	lithium hydride anion	lih-
20	NaH	sodium hydride	nah
21	NaH^-	sodium hydride anion	nah-
22	NaH⁺	sodium hydride cation	nah+
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Be⁺	Beryllium atom cation	be+
27	Mg^-	Magnesium atom anion	mg-
28	Mg⁺	Magnesium atom cation	mg+
29	Ca	Calcium atom	ca
30	Ca^-	Calcium atom anion	ca-
31	Ca⁺	Calcium atom cation	ca+
32	Zn	Zinc atom	zn
33	Zn^-	Zinc atom anion	zn-
34	Zn⁺	Zinc atom cation	zn+
35	BeH^-	berylium monohydride anion	beh-
36	BeH⁺	beryllium monohydride cation	beh+
37	MgH^-	magnesium monohydride anion	mgh-
38	MgH⁺	magnesium monohydride cation	mgh+
39	CaH	Calcium monohydride	cah
40	CaH⁺	Calcium monohydride cation	cah+
41	ZnH	Zinc monohydride	znh
42	BeH₂	beryllium dihydride	beh2
43	CaH₂	Calcium Hydride	cah2
44	ZnH₂	Zinc hydride	znh2
45	B^-	Boron atom anion	b-
46	B⁺	Boron atom cation	b+
47	BH^-	boron monohydride anion	bh-
48	BH⁺	boron monohydride cation	bh+
49	AlH	aluminum monohydride	alh
50	AlH^-	aluminum monohydride anion	alh-
51	AlH⁺	aluminum monohydride cation	alh+
52	BH₂	boron dihydride	bh2
53	BH₂^-	boron dihydride anion	bh2-
54	BH₂⁺	Boron dihydride cation	bh2+
55	AlH₂	aluminum dihydride	alh2
56	AlH₂^-	aluminum dihydride anion	alh2-
57	AlH₂⁺	aluminum dihydride cation	alh2+
58	BH₃	boron trihydride	bh3
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃⁺	aluminum trihydride cation	alh3+
61	GaH₃	Gallium trihydride	gah3
62	AlH₄^-	Aluminum tetrahydride anion	alh4-
63	C^-	Carbon atom anion	c-
64	C⁺	Carbon atom cation	c+
65	Si⁺	Silicon atom cation	si+
66	Ti	Titanium atom	ti
67	Ti^-	Titanium atom anion	ti-
68	Ti⁺	Titanium atom cation	ti+
69	Sn	Tin atom	sn
70	Sn⁺	Tin cation	sn+
71	CH^-	methylidyne anion	ch-
72	CH⁺	Methylidyne cation	ch+
73	SiH^-	silicon monohydride anion	sih-
74	SiH₂	silicon dihydride	sih2
75	SiH₂^-	silicon dihydride anion	sih2-
76	SiH₂⁺	silicon dihydride cation	sih2+
77	GeH₂^-	germylene anion	geh2-
78	SiH₃^-	Silyl anion	sih3-
79	CD₄	methane-d4	cd4
80	CH₂D₂	methane-d2	ch2d2
81	CH₃D	methane-d	ch3d
82	CH₄⁺	Methane cation	ch4+
83	CHD₃	methane-d3	chd3
84	SiH₄⁺	Silane cation	sih4+
85	SnH₄	Stannane	snh4
86	N^-	Nitrogen atom anion	n-
87	N⁺	Nitrogen atom cation	n+
88	P^-	Phosphorus atom anion	p-
89	P⁺	Phosphorus atom cation	p+
90	Sb	Antimony atom	sb
91	NH	Imidogen	nh
92	NH^-	Imidogen anion	nh-
93	NH⁺	imidogen cation	nh+
94	PH^-	phosphorus monohydride anion	ph-
95	PH⁺	phosphorus monohydride cation	ph+
96	AsH⁺	Arsenic monohydride cation	ash+
97	SbH	Antimony monohydride	sbh
98	ND₂	Amidogen-d2	nd2
99	NH₂^-	amino anion	nh2-
100	PH₂	Phosphino radical	ph2
101	PH₂^-	Phosphino anion	ph2-
102	PH₂⁺	Phosphino cation	ph2+
103	AsH₂	Arsenic dihydride	ash2
104	AsH₂⁺	Arsenic dihydride cation	ash2+
105	ND₃	Ammonia-d3	nd3
106	SbH₃	Stibine	sbh3
107	O^-	Oxygen atom anion	o-
108	O⁺	Oxygen atom cation	o+
109	Cr	Chromium atom	cr
110	Te	Tellurium atom	te
111	Te⁺	Tellurium atom cation	te+
112	DO	Hydroxyl-d	od
113	DS	Mercapto-d	ds
114	TeH	Telluryl radical	teh
115	D₂O	Deuterium oxide	d2o
116	D₂S	Hydrogen sulfide-d2	d2s
117	H₂S^-	Hydrogen sulfide anion	h2s-
118	H₂Te	Hydrogen Telluride	h2te
119	Mn	Manganese atom	mn
120	I	Iodine atom	iodine
121	I^-	Iodine atom anion	iodine-
122	I⁺	Iodine atom cation	iodine+
123	DF	Hydrofluoric acid-d	df
124	DCl	Hydrochloric acid-d	dcl
125	HI	Hydrogen iodide	hi
126	HI⁺	Hydrogen iodide cation	hi+
127	H₂F⁺	dihydrogen fluoride cation	h2f+
128	H₂I⁺	Iodonium	h2i+
129	Ne^-	Neon atom anion	ne-
130	Ne⁺	Neon atom cation	ne+
131	Ar	Argon atom	ar
132	Ar^-	Argon atom anion	ar-
133	Ar⁺	Argon atom cation	ar+
134	Fe	Iron atom	fe
135	Xe	Xenon atom	xe
136	NeH⁺	neon hydrogen cation	neh+
137	XeH⁺	Xenon, protonated	xeh+
138	Co	Cobalt atom	cobalt
139	Ni	Nickel atom	ni
140	Li₂	Lithium diatomic	li2
141	Li₂^-	lithium diatomic anion	li2-
142	Li₂⁺	lithium diatomic cation	li2+
143	NaLi^-	lithium sodium anion	lina-
144	NaLi⁺	lithium sodium cation	lina+
145	LiK	Lithium Potassium	lik
146	NaK	Sodium Potassium	nak
147	K₂	Potassium diatomic	k2
148	Cu₂	Copper diatomic	cu2
149	LiBe	Lithium Beryllium	libe
150	LiMg	Lithium magnesium	limg
151	NaBe	Sodium Beryllium	nabe
152	NaMg	Sodium Magnesium	namg
153	Be₂^-	Beryllium diatomic anion	be2-
154	Be₂⁺	Beryllium diatomic cation	be2+
155	Mg₂	Magnesium diatomic	mg2
156	Mg₂^-	magnesium diatomic anion	mg2-
157	Mg₂⁺	magnesium diatomic cation	mg2+
158	Ca₂	Calcium diatomic	ca2
159	B₂^-	Boron diatomic anion	b2-
160	Al₂	Aluminum diatomic	al2
161	Al₂^-	aluminum diatomic anion	al2-
162	Al₂⁺	aluminum diatomic cation	al2+
163	LiBH₄	Lithium borohydride	libh4
164	LiC	Lithium Carbide	lic
165	BC	boron monocarbide	bc
166	BC^-	boron monocarbide anion	bc-
167	BC⁺	boron monocarbide cation	bc+
168	C₂^-	carbon diatomic anion	c2-
169	SiC^-	silicon monocarbide anion	sic-
170	SiC⁺	silicon monocarbide cation	sic+
171	Si₂	Silicon diatomic	si2
172	Si₂^-	silcon diatomic anion	si2-
173	Si₂⁺	silcon diatomic cation	si2+
174	Ge₂	Germanium diatomic	ge2
175	C₂H⁺	Ethynyl cation	c2h+
176	ZnCH₂	Zinc methylene	znch2
177	CCH₂	vinylidene	vinylidene
178	CuCH₃	monomethyl copper	cuch3
179	ZnCH₃	Zinc monomethyl	znch3
180	CH₃CH	methylmethylene	ch3ch
181	CH₂SiH₂	silaethylene	ch2sih2
182	C₂H₅⁺	Ethyl cation	c2h5+
183	CH₃SiH₃	methyl silane	ch3sih3
184	GeH₃CH₃	methyl germane	geh3ch3
185	C₂H₇⁺	Ethane, protonated	c2h7+
186	LiN⁺	Lithium Nitride cation	lin+
187	BeN	Beryllium mononitride	ben
188	BeN^-	Beryllium mononitride anion	ben-
189	BN^-	boron nitride anion	bn-
190	AlN^-	aluminum mononitride anion	aln-
191	AlN⁺	aluminum mononitride cation	aln+
192	GaN	Gallium mononitride	gan
193	BN⁺	boron nitride cation	bn+
194	AlN	Aluminum nitride	aln
195	CN⁺	Cyano cation	cn+
196	CP	Carbon monophosphide	cp
197	CP^-	carbon monophosphide anion	cp-
198	CP⁺	carbon monophosphide cation	cp+
199	SiN	Silicon nitride	sin
200	SiN^-	silicon mononitride anion	sin-
201	SiN⁺	silicon mononitride cation	sin+
202	SiP^-	Silicon monophosphide anion	sip-
203	SiP⁺	Silicon monophosphide cation	sip+
204	TiN	Titanium mononitride	tin
205	PN^-	phosphorus nitride anion	pn-
206	PN⁺	phosphorus nitride cation	pn+
207	P₂^-	phosphorus diatomic anion	p2-
208	P₂⁺	phosphorus diatomic cation	p2+
209	AsN	Arsenic mononitride	asn
210	AsP	Arsenic monophosphide	asp
211	SbN	Antimony nitride	sbn
212	As₂	Arsenic diatomic	as2
213	HNB	hydrogen nitrogen boron	hnb
214	HNC	hydrogen isocyanide	hnc
215	HCN^-	Hydrogen cyanide anion	hcn-
216	HCP	Phosphaethyne	hcp
217	NNH	Dinitrogen monohydride	nnh
218	HPO	Hydrogen phosphorus oxide	hpo
219	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
220	CNH₂	Aminomethylidyne radical	cnh2
221	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
222	H₂CN	Dihydrogen cyanide radical	h2cn
223	H₂CN⁺	hydrocyanonium cation	h2cn+
224	HCNH	methyleneazane	hcnh
225	HCNH⁺	N-protonated HCN	hcnh+
226	P₂H₄	Diphosphine	p2h4
227	CH₃PH₂	Methyl phosphine	ch3ph2
228	CH₃NH₃⁺	protonated methylamine	ch3nh3+
229	LiO^-	lithium oxide anion	lio-
230	LiO⁺	lithium oxide cation	lio+
231	NaO^-	sodium oxide anion	nao-
232	NaO⁺	sodium oxide cation	nao+
233	CuO	Copper Monoxide	cuo
234	BeO	beryllium oxide	beo
235	BeO^-	Beryllium monoxide anion	beo-
236	BeO⁺	Beryllium monoxide cation	beo+
237	BeS	beryllium sulfide	bes
238	MgO	magnesium oxide	mgo
239	MgO^-	magnesium oxide anion	mgo-
240	MgO⁺	magnesium oxide cation	mgo+
241	MgS	magnesium sulfide	mgs
242	MgS^-	magnesium sulfide anion	mgs-
243	MgS⁺	magnesium sulfide cation	mgs+
244	ZnO	zinc monoxide	zno
245	ZnS	Zinc sulfide	zns
246	BeS^-	Beryllium monosulfide anion	bes-
247	BeS⁺	Beryllium monosulfide cation	bes+
248	BO^-	boron monoxide anion	bo-
249	AlO	Aluminum monoxide	alo
250	AlO^-	Aluminum monoxide anion	alo-
251	AlO⁺	aluminum monoxide cation	alo+
252	BS	boron sulfide	bs
253	BS^-	boron monosulfide anion	bs-
254	BS⁺	boron monosulfide cation	bs+
255	AlS	Aluminum sulfide	als
256	AlS^-	aluminum monosulfide anion	als-
257	AlS⁺	aluminum monosulfide cation	als+
258	GaO	Gallium monoxide	gao
259	BO⁺	boron monoxide cation	bo+
260	CS	carbon monosulfide	cs
261	CS^-	carbon monosulfide anion	cs-
262	CS⁺	carbon monosulfide cation	cs+
263	SiO^-	silicon monoxide anion	sio-
264	SiO⁺	silicon monoxide cation	sio+
265	SiS^-	silicon monosulfide anion	sis-
266	SiS⁺	silicon monosulfide cation	sis+
267	CSe^-	Carbon monoselenide anion	cse-
268	CSe⁺	Carbon monoselenide cation	cse+
269	NS^-	nitrogen sulfide anion	ns-
270	NS⁺	nitrogen sulfide cation	ns+
271	PO^-	phosphorus monoxide anion	po-
272	PO⁺	phosphorus monoxide cation	po+
273	PS^-	phosphorus monosulfide anion	ps-
274	PS⁺	phosphorus monosulfide cation	ps+
275	AsO	Arsenic monoxide	aso
276	SO^-	sulfur monoxide anion	so-
277	S₂^-	sulfur diatomic anion	s2-
278	S₂⁺	sulfur diatomic cation	s2+
279	SeO^-	selenium monoxide anion	seo-
280	SeO⁺	selenium monoxide cation	seo+
281	SeS	Selenium monosulfide	ses
282	SeS^-	selenium monosulfide anion	ses-
283	SeS⁺	selenium monosulfide cation	ses+
284	TeO	Tellurium monoxide	teo
285	Se₂^-	selenium diatomic anion	se2-
286	Se₂⁺	selenium diatomic cation	se2+
287	Te₂	Tellurium diatomic	te2
288	NaOH	sodium hydroxide	naoh
289	MgOH	magnesium hydroxide	mgoh
290	CaOH	Calcium monohydroxide	caoh
291	HCS	Thioformyl radical	hcs
292	HCS^-	Thioformyl anion	hcs-
293	HCS⁺	Thioformyl cation	hcs+
294	HNO^-	Nitrosyl hydride anion	hno-
295	HNS	Sulfur imide	hns
296	HNS^-	Sulfur imide anion	hns-
297	HO₂^-	Hydroperoxy anion	ho2-
298	HS₂	Thiosulfeno radical	hs2
299	HOCH	hydroxycarbene	hoch
300	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
301	CH₃O	Methoxy radical	ch3o
302	CH₃S	thiomethoxy	ch3s
303	NH₃O	Ammonia Oxide	nh3o
304	H₂POH	Phosphinous acid	h2poh
305	H₃PO	Phosphine oxide	h3po
306	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
307	CH₃SeH	Methane selenol	ch3seh
308	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
309	H₂ONH₃	Water Ammonia Dimer	h2onh3
310	LiCl^-	lithium chloride anion	licl-
311	LiCl⁺	lithium chloride cation	licl+
312	NaF^-	sodium fluoride anion	naf-
313	KF	Potassium Fluoride	kf
314	NaCl^-	sodium chloride anion	nacl-
315	NaCl⁺	sodium chloride cation	nacl+
316	KCl	Potassium Chloride	kcl
317	CuF	Copper monofluoride	cuf
318	LiBr^-	lithium bromide anion	libr-
319	LiBr⁺	lithium bromide cation	libr+
320	CuCl	Copper monochloride	cucl
321	NaBr	Sodium Bromide	nabr
322	NaBr^-	sodium bromide anion	nabr-
323	NaBr⁺	sodium bromide cation	nabr+
324	KBr	Potassium Bromide	kbr
325	LiI	Lithium Iodide	lii
326	NaI	Sodium Iodide	nai
327	KI	Potassium Iodide	ki
328	LiF^-	lithium fluoride anion	lif-
329	BeF	Beryllium monofluoride	bef
330	BeF^-	Beryllium monofluoride anion	bef-
331	BeF⁺	Beryllium monofluoride cation	bef+
332	BeCl	beryllium monochloride	becl
333	MgF	Magnesium monofluoride	mgf
334	MgF^-	magnesium fluoride anion	mgf-
335	CaF	Calcium monofluoride	caf
336	MgCl	magnesium monochloride	mgcl
337	MgCl^-	magnesium monochloride anion	mgcl-
338	MgCl⁺	magnesium monochloride cation	mgcl+
339	CaCl	calcium monochloride	cacl
340	ZnF^-	Zinc monofluoride anion	znf-
341	ZnF⁺	Zinc monofluoride cation	znf+
342	ZnCl	Zinc monochloride	zncl
343	BeCl^-	beryllium monochloride anion	becl-
344	BeCl⁺	beryllium monochloride cation	becl+
345	BF^-	Boron monofluoride anion	bf-
346	BF⁺	Boron monofluoride cation	bf+
347	AlF^-	Aluminum monofluoride anion	alf-
348	AlF⁺	Aluminum monofluoride cation	alf+
349	BCl	boron monochloride	bcl
350	BCl^-	boron monochloride anion	bcl-
351	BCl⁺	boron monochloride cation	bcl+
352	AlCl^-	aluminum monochloride anion	alcl-
353	AlCl⁺	aluminum monochloride cation	alcl+
354	BBr	Boron monobromide	bbr
355	AlI	Aluminum monoiodide	ali
356	CF^-	carbon monofluoride anion	cf-
357	CF⁺	carbon monofluoride cation	cf+
358	CCl	carbon monochloride	ccl
359	CCl^-	carbon monochloride anion	ccl-
360	CCl⁺	carbon monochloride cation	ccl+
361	SiF^-	silicon monofluoride anion	sif-
362	SiCl^-	silicon monochloride anion	sicl-
363	SiCl⁺	silicon monochloride cation	sicl+
364	NF	nitrogen fluoride	nf
365	NF^-	nitrogen monofluorine anion	nf-
366	NF⁺	nitrogen monofluoirde cation	nf+
367	NCl^-	nitrogen monochloride anion	ncl-
368	NCl⁺	nitrogen monochloride cation	ncl+
369	PF	phosphorus monofluoride	pf
370	PF^-	phosphorus monofluoride anion	pf-
371	PF⁺	phosphorus monofluoride cation	pf+
372	PCl	phosphorus chloride	pcl
373	PCl^-	phosphorus monochloride anion	pcl-
374	PCl⁺	phosphorus monochloride cation	pcl+
375	NBr	nitrogen monobromide	nbr
376	SbF	Antimony monofluoride	sbf
377	SbCl	Antimony monochloride	sbcl
378	FO^-	flourine oxide anion	fo-
379	FO⁺	fluorine monoxide cation	fo+
380	ClO^-	chlorine monoxide anion	clo-
381	SF^-	sulfur monofluoride anion	sf-
382	SCl^-	sulfur monochloride anion	scl-
383	BrO^-	Bromine monoxide anion	bro-
384	IO	Iodine monoxide	io
385	ClF^-	clorine monofluoride anion	clf-
386	BrF^-	bromine fluoride anion	brf-
387	BrF⁺	bromine fluoride cation	brf+
388	BrCl^-	bromine chloride anion	brcl-
389	BrCl⁺	bromine chloride cation	brcl+
390	IF	Iodine monofluoride	if
391	ICl	Iodine monochloride	icl
392	IBr	Iodine monobromide	ibr
393	I₂	Iodine diatomic	i2
394	I₂⁺	Iodine diatomic cation	i2+
395	HCCl	Chloromethylene	hccl
396	CHBr	bromomethylene	chbr
397	DOCl	Hypochlorous acid-d	docl
398	HOBr⁺	Hypobromous acid cation	hobr+
399	HOI	Hypoiodous acid	hoi
400	FHF	Hydrogen difluoride	fhf
401	FHF^-	Hydrogen difluoride anion	fhf-
402	NH₂F	monofluoroamine	nh2f
403	H₂F₂	Hydrogen fluoride dimer	h2f2
404	CD₃Cl	methyl chloride d3	cd3cl
405	CH₃I	methyl iodide	ch3i
406	SiH₃I	Silyl Iodide	sih3i
407	Ne₂	Neon diatomic	ne2
408	C₃⁺	carbon trimer cation	c3+
409	C₃H₃	Propargyl radical	propargyl
410	C₃H₃^-	Propargyl anion	c3h3-
411	C₃H₃⁺	cyclopropenyl cation	cpr+
412	C₃H₃⁺	Propargyl cation	c3h3+
413	C₃H₅⁺	Allyl cation	allyl+
414	CH₃CHCH	1-propenyl radical	ch3chch
415	Zn(CH₃)₂	dimethyl zinc	dmz
416	SiH₂(CH₃)₂	dimethylsilane	dms
417	CuCN	Copper cyanide	cucn
418	CN₂	3H-Diazirin-3-ylidene	cn2
419	NCN	Cyanoimidogen	ncn
420	N₃^-	azide anion	n3-
421	HCNN	diazomethyl radical	hcnn
422	CH₂N₂	diazirine	ch2n2
423	CH₂NN	diazomethane	ch2nn
424	CH₃CN⁺	Acetonitrile cation	ch3cn+
425	CH₃NC	methyl isocyanide	ch3nc
426	CH₃CHN	methylmethaniminyl radical	ch3chn
427	NHCHNH₂	aminomethanimine	cn2h4
428	C₂H₅N	Aziridine	c2h5n
429	CH₂CHNH₂	aminoethene	aminoethene
430	CH₂NCH₃	N-methylmethanimine	nmm
431	CH₃CHNH	ethanimine	ethanimine
432	NH₂BHNH₂	diaminoborane	nh2bhnh2
433	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
434	CH₃NHCH₃	Dimethylamine	ch3nhch3
435	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
436	Li₂O⁺	dilithium oxide cation	li2o+
437	CNO^-	fulminate	cno-
438	NCO^-	cyanate	nco-
439	SCN	thiocyanato radical	scn
440	SCN^-	thiocyanide anion	scn-
441	BO₂	Boron dioxide	bo2
442	BO₂^-	Boron dioxide anion	bo2-
443	BO₂⁺	Boron dioxide cation	bo2+
444	N₂O⁺	Nitrous oxide cation	n2o+
445	NNS	Nitrogen sulfide	nns
446	PPO	Phosphorus oxide phosphide	ppo
447	CO₂^-	Carbon dioxide anion	co2-
448	OCS⁺	Carbonyl sulfide cation	cos+
449	SiO₂	silicon dioxide	sio2
450	CS₂⁺	Carbon disulfide cation	cs2+
451	GeS₂	Germanium disulfide	ges2
452	SCTe	Carbon sulfide Telluride	scte
453	NO₂^-	Nitrogen dioxide anion	no2-
454	PO₂	Phosphorus dioxide	po2
455	PO₂^-	Phosphorus dioxide anion	po2-
456	PO₂⁺	Phosphorus dioxide cation	po2+
457	AsO₂	Aresenic dioxide	aso2
458	O₃^-	Ozone anion	o3-
459	O₃⁺	Ozone cation	o3+
460	SO₂^-	Sulfur dioxide anion	so2-
461	SO₂⁺	Sulfur dioxide cation	so2+
462	S₃^-	Sulfur trimer anion	s3-
463	TeO₂	Tellurium Dioxide	teo2
464	CS₂H⁺	Carbon disulfide, protonated	cs2h+
465	HNCO	Isocyanic acid	hnco
466	HOCN	cyanic acid	hocn
467	HCO₂^-	formate anion	hco2-
468	HNNO	nitrosoazane	hnno
469	HCOO	formate neutral radical	hcoo
470	HOCO⁺	Hydrocarboxyl cation	hoco+
471	HNO₂	Nitrous acid	hno2
472	HNO₂⁺	nitrous acid cation	hno2+
473	CH₂CO⁺	Ketene cation	ch2co+
474	HCCOH	ethynol	hccoh
475	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
476	CH₂O₂	Dioxirane	diox
477	H₂O₃	Hydrogen trioxide	h2o3
478	NaOCH₃	Sodium methoxide	naoch3
479	CH₂CHO	Vinyloxy radical	ch2cho
480	CH₃CO	Acetyl radical	ch3co
481	CH₃CO^-	Acetyl anion	ch3co-
482	CH₃CO⁺	acetyl cation	ch3co+
483	CH₂OOH	CH2OOH radical	ch2ooh
484	CH₃OO	methylperoxy radical	ch3oo
485	CH₃OO^-	methylperoxy anion	ch3oo-
486	CH₃OO⁺	methylperoxy cation	ch3oo+
487	CH₂CHOH	ethenol	ch2choh
488	H₂CONH₂⁺	protonated formamide	h2conh2+
489	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
490	CH₂(OH)₂	methanediol	ch2o2h2
491	CH₃OOH	Methyl peroxide	ch3ooh
492	H₂OH₂CO	water formaldehyde dimer	h2oh2co
493	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
494	CH₃CH₂O	Ethoxy radical	ethoxy
495	CH₃OCH₂	methoxymethyl radical	ch3och2
496	CH₃OHH₂O	methanol water dimer	ch3ohh2o
497	H₂OCH₃OH	water methanol dimer	h2och3oh
498	ZnF₂	Zinc difluoride	znf2
499	FCN	Cyanogen fluoride	fcn
500	ClCN	chlorocyanogen	clcn
501	ICN	Cyanogen iodide	icn
502	BeF₂	Beryllium fluoride	bef2
503	MgF₂	Magnesium fluoride	mgf2
504	BeCl₂	Beryllium chloride	becl2
505	MgCl₂	Magnesium dichloride	mgcl2
506	CaCl₂	Calcium Chloride	cacl2
507	ZnCl₂	Zinc dichloride	zncl2
508	CaF₂	Calcium difluoride	caf2
509	BrNO	Nitrosyl bromide	brno
510	INO	Nitrosyl iodide	ino
511	CF₂^-	Difluoromethylene anion	cf2-
512	CF₂⁺	Difluoromethylene cation	cf2+
513	CCl₂	dichloromethylene	ccl2
514	CCl₂^-	dichloromethylene anion	ccl2-
515	CCl₂⁺	dichloromethylene cation	ccl2+
516	SiCl₂	Dichlorosilylene	sicl2
517	GeF₂	Germanium difluoride	gef2
518	FOO	Dioxygen monofluoride radical	foo
519	ClOO	chloroperoxy radical	cloo
520	ClOO⁺	chloroperoxy cation	cloo+
521	OClO⁺	Chlorine dioxide cation	oclo+
522	ClS₂	Sulfur chloride	cls2
523	NF₂	Difluoroamino radical	nf2
524	NF₂⁺	Difluoroamino cation	nf2+
525	F₂O	Difluorine monoxide	f2o
526	SF₂^-	sulfur difluoride anion	sf2-
527	SF₂⁺	sulfur difluoride cation	sf2+
528	Cl₂O	Dichlorine monoxide	cl2o
529	SCl₂	Sulfur dichloride	scl2
530	BrOCl	Bromine hypochlorite	brocl
531	BrOBr	Bromine oxide	brobr
532	F₃^-	trifluoride anion	f3-
533	Cl₃^-	trichloride anion	cl3-
534	I₃^-	triiodide	i3-
535	HCCF⁺	fluoroacetylene cation	hccf+
536	HFCO	formyl fluoride	hfco
537	COHCl	Formyl chloride	cohcl
538	COHBr	Formyl bromide	cohbr
539	BHF₂	Difluoroborane	bhf2
540	BHCl₂	Borane, dichloro-	bhcl2
541	HOClO	Chlorous acid	hoclo
542	CH₂FCl	fluorochloromethane	ch2fcl
543	CH₂FI	fluoroiodomethane	ch2fi
544	CH₂ClI	chloroiodomethane	ch2cli
545	CH₂BrI	bromoiodomethane	ch2bri
546	CH₂I₂	Diiodomethane	ch2i2
547	CH₂CHF⁺	fluoroethene cation	ch2chf+
548	C₂H₃Cl	Ethene, chloro-	ch2chcl
549	C₂H₃Br	vinyl bromide	c2h3br
550	C₂H₃I	Vinyl iodide	c2h3i
551	CH₃OCl	methyl hypochlorite	ch3ocl
552	C₂H₅F	fluoroethane	c2h5f
553	CH₃CH₂Cl	Ethyl chloride	c2h5cl
554	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
555	C₂H₅I	Ethyl iodide	c2h5i
556	KrF₂	Krypton difluoride	krf2
557	XeF₂	Xenon difluoride	xef2
558	C₄⁺	Carbon tetramer cation	c4+
559	C₂H₃CCH	1-Buten-3-yne	c2h3cch
560	C₄H₄	cyclobutadiene	cbd
561	H₂CCCCH₂	Butatriene	h2cccch2
562	C₄H₆	Cyclobutene	c822355
563	C₄H₆	Methylenecyclopropane	c6142730
564	CH₂CCHCH₃	1,2-Butadiene	butad12
565	CH₂CHCHCH₂	1,3-Butadiene	c106990
566	CH₃CCCH₃	2-Butyne	c503173
567	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
568	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
569	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
570	B(CH₃)₃	trimethylborane	bme3
571	Al(CH₃)₃	trimethyl aluminum	tma
572	C(CH₃)₃	Tert-butyl radical	tbutyl
573	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
574	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
575	CH₃CH(CH₃)CH₃	Isobutane	isobutane
576	SiH(CH₃)₃	trimethylsilane	trimsi
577	C₂N₂⁺	Cyanogen cation	c2n2+
578	P₄	Phosphorus tetramer	p4
579	HCCCN	Cyanoacetylene	hcccn
580	C₃H₃N	acrylonitrile	ch2chcn
581	CH₅N₃	Guanidine	guanidine
582	CH₆N₃⁺	guanidinium	ch6n3+
583	C₃H₇N	Cyclopropylamine	cpram
584	C₃H₇N	Azetidine	azet
585	C₂H₈N₂	Ethylenediamine	ethdiam
586	CH₃NHNHCH₃	dimethyl hydrazine	dmh
587	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
588	N(CH₃)₃	Trimethylamine	trimeam
589	As(CH₃)₃	trimethyl arsine	tmas
590	Li₂O₂	dilithium dioxide	li2o2
591	Na₂O₂	disodium dioxide	na2o2
592	B₂O₂	Diboron dioxide	b2o2
593	CO₃	Carbon trioxide	co3
594	CO₃^--	carbonate	co3--
595	NO₃	Nitrogen trioxide	no3
596	NO₃⁺	nitrogen trioxide cation	no3+
597	SO₃^-	Sulfur trioxide anion	so3-
598	SO₃⁺	Sulfur trioxide cation	so3+
599	SeO₃	selenium trioxide	seo3
600	TeO₃	Tellurium trioxide	teo3
601	HCO₃^-	bicarbonate anion	hco3-
602	HSO₃	Hydroxysulfonyl radical	hso3
603	C₂H₂CO	cyclopropenone	c2h2co
604	HCCCHO	2-propynal	hcccho
605	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
606	H₂CO₃	Carbonic acid	h2co3
607	H₂CS₃	thiocarbonic acid	h2cs3
608	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
609	CH₃COO^-	acetate anion	ch3coo-
610	CH₃ONO	Methyl nitrite	ch3ono
611	H₃BO₃	Boric acid	h3bo3
612	H₃CO₃⁺	carbonic acid, protonated	h3co3+
613	C₃H₄O	2-Propyn-1-ol	c107197
614	C₃H₄O	allenol	c9000071
615	C₃H₄O	Cyclopropanone	cpone
616	C₃H₄O	Methylketene	c6004440
617	NH₂CONH₂⁺	Urea cation	urea+
618	NH₂CSNH₂	Thiourea	thiourea
619	C₂H₄O₂	1,3-dioxetane	c2h4o2
620	CH₃COOH	Acetic acid	ch3cooh
621	CH₃OCHO	methyl formate	ch3ocho
622	CHOCH₂OH	hydroxy acetaldehyde	haa
623	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
624	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
625	HCOOHH₂O	Formic acid water dimer	hcoohh2o
626	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
627	CH₃CONH₂	Acetamide	acetamide
628	C₂H₅OO	ethylperoxy radical	c2h5oo
629	C₃H₆O	Propylene oxide	prox
630	CH₃COCH₃^-	acetone anion	ch3coch3-
631	C₃H₆S	Thietane	thietane
632	C₃H₆S	Thiirane, methyl-	methiirane
633	CH₃CSCH₃	Thioacetone	ch3csch3
634	C₂H₆O₂	1,2-Ethanediol	ethdiol
635	CH₃OOCH₃	dimethylperoxide	dmp
636	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
637	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
638	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
639	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
640	C₃H₇SH	1-Propanethiol	prsh
641	CH₃CHSHCH₃	2-Propanethiol	isoprsh
642	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
643	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
644	Na₂F₂	Sodium Fluoride Dimer	na2f2
645	Na₂Cl₂	Disodium dichloride	na2cl2
646	C₂F₂	difluoroacetylene	c2f2
647	C₂Cl₂	dichloroacetylene	c2cl2
648	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
649	ClNO₂	Nitryl chloride	clno2
650	BrONO	Bromine nitrite	brono
651	N₂F₂	(Z)-Difluorodiazene	n2f2_z
652	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
653	COFCl	Carbonic chloride fluoride	cofcl
654	CCl₂O	Phosgene	cl2co
655	Cl₂CS	Thiophosgene	cl2cs
656	COBr₂	Carbonic dibromide	cobr2
657	BF₃	Borane, trifluoro-	bf3
658	BF₃^-	Borane, trifluoro- anion	bf3-
659	AlF₃	Aluminum trifluoride	alf3
660	AlF₂Cl	Aluminum chloride difluoride	alclf2
661	AlFCl₂	Aluminum dichloride fluoride	alcl2f
662	AlCl₃	Aluminum trichloride	alcl3
663	BBr₃	Boron tribromide	bbr3
664	AlBr₃	Aluminum Bromide	albr3
665	ClO₃	Chlorine trioxide	clo3
666	ClO₃^-	chlorate anion	clo3-
667	BrO₃^-	Bromate anion	bro3-
668	CF₃	Trifluoromethyl radical	cf3
669	CCl₃	Trichloromethyl radical	ccl3
670	CCl₃^-	Trichloromethyl anion	ccl3-
671	CCl₃⁺	Trichloromethyl cation	ccl3+
672	SiCl₃	trichlorosilyl radical	sicl3
673	SiCl₃⁺	trichlorosilyl cation	sicl3+
674	FOOF	Perfluoroperoxide	foof
675	F₂SO	Thionyl Fluoride	f2so
676	FSSF	Difluorodisulfane	fssf
677	S₂F₂	Thio-thionyl fluoride	s2f2
678	SOCl₂	thionyl chloride	socl2
679	SeOCl₂	selenium oxychloride	seocl2
680	NF₃^-	Nitrogen trifluoride anion	nf3-
681	NF₃⁺	Nitrogen trifluoride cation	nf3+
682	PF₃	Phosphorus trifluoride	pf3
683	AsF₃	Arsenic trifluoride	asf3
684	PCl₃	Phosphorus trichloride	pcl3
685	SbF₃	Antimony Trifluoride	sbf3
686	SbCl₃	Antimony Trichloride	sbcl3
687	PBr₃	Phosphorus tribromide	pbr3
688	AsBr₃	Arsenic tribromide	asbr3
689	NI₃	Nitrogen triiodide	ni3
690	PI₃	Phosphorus triiodide	pi3
691	ClSSCl	Disulfur dichloride	s2cl2
692	SF₃	Sulfur trifluoride	sf3
693	BrF₃	Bromine trifluoride	brf3
694	IF₃	iodone trifluoride	if3
695	CHF₂Cl	difluorochloromethane	chf2cl
696	CHFCl₂	fluorodichloromethane	chfcl2
697	CDCl₃	trichloromethane-d	cdcl3
698	CHCl₃	Chloroform	chcl3
699	SiHCl₃	Trichlorosilane	sihcl3
700	CHF₂I	difluoroiodomethane	chf2i
701	CHFClI	fluorochloroiodomethane	chfcli
702	CHCl₂I	dichloroiodomethane	chcl2i
703	CHClBr₂	Methane, dibromochloro-	chclbr2
704	CHBr₃	bromoform	chbr3
705	CHI₃	Iodoform	chi3
706	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
707	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
708	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
709	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
710	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
711	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
712	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
713	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
714	CH₃COF	Acetyl fluoride	ch3cof
715	CH₃COCl	Acetyl Chloride	ch3cocl
716	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
717	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
718	CH₂CFCH₃	2-fluoropropene	2fpro
719	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
720	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
721	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
722	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
723	CH₃CH₂CH₂Br	n-propyl bromide	prbr
724	CH₃CHBrCH₃	i-propyl bromide	iprbr
725	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
726	C₅H₅	cyclopentadienyl radical	c5h5
727	C₅H₅^-	cylopentadienyl anion	c5h5-
728	C₅H₆	1,3-Cyclopentadiene	c542927
729	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
730	C₅H₆	3-Penten-1-yne, (E)-	c2004695
731	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
732	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
733	C₅H₆	Cyclopropylacetylene	c6746947
734	C₅H₇	1,3-pentadienyl radical	pdyl
735	C₅H₇	cyclopentenyl radical	cpyl
736	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
737	C₅H₈	1,2-Pentadiene	c591957
738	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
739	C₅H₈	1,3-Pentadiene, (E)-	c2004708
740	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
741	C₅H₈	1,4-Pentadiene	c591935
742	C₅H₈	1-pentyne	a1pentyne
743	C₅H₈	2,3-Pentadiene	c591968
744	C₅H₈	Cyclobutane, methylene-	c1120565
745	C₅H₈	Cyclopentene	c142290
746	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
747	C₅H₁₀	1-Butene, 2-methyl-	c563462
748	C₅H₁₀	2-Butene, 2-methyl-	c513359
749	C₅H₁₀	2-Pentene, (E)-	c646048
750	C₅H₁₀	2-Pentene, (Z)-	c627203
751	C₅H₁₀	Cyclopentane	c287923
752	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
753	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
754	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
755	C₅H₁₂	Butane, 2-methyl-	buta2
756	C₅H₁₂	Pentane	pentane
757	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
758	Si(CH₃)₄	tetramethylsilane	tms
759	N₂O₃	Dinitrogen trioxide	n2o3
760	C₃H₂N₂	Malononitrile	c3h2n2
761	C₂H₃N₃	1H-1,2,4-Triazole	c288880
762	C₃H₄N₂	1H-Pyrazole	1hpyraz
763	C₄H₅N	(E)-2-Butenenitrile	c627269
764	C₄H₅N	(Z)-2-Butenenitrile	c1190767
765	C₄H₅N	2H-pyrrole	pyrrole2
766	C₄H₅N	3H-pyrrole	pyrrole3
767	C₄H₅N	Cyclopropanecarbonitrile	c5500210
768	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
769	C₃H₆N₂	3-Aminopropionitrile	c151188
770	C₅H₈	Bicyclo[2.1.0]pentane	c185944
771	C₅H₈	Spiropentane	c157404
772	C₄H₉N	Cyclobutylamine	cbam
773	C₄H₉N	Pyrrolidine	pyrrolidine
774	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
775	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
776	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
777	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
778	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
779	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
780	C₃O₂⁺	Carbon suboxide cation	c3o2+
781	CaCO₃	Calcium Carbonate	caco3
782	ONONO	Nitrosyl nitrite	onono
783	PO₄^---	phosphate	po4---
784	SO₄^--	sulfate	so4--
785	HOONO₂	peroxy nitric acid	hoono2
786	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
787	C₃H₂O₂	Propiolic acid	c3h2o2
788	CHOCOOH	oxo acetic acid	oaa
789	H₂SO₄	Sulfuric acid	h2so4
790	H₂SeO₄	Selenic acid	h2seo4
791	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
792	CH₃NO₃	Methyl nitrate	ch3no3
793	H₃PO₄	Phosphoric Acid	h3po4
794	C₄H₄O	Furan	furan
795	C₄H₄O⁺	Furan cation	furan+
796	C₄H₄S	Thiophene	furans
797	C₃H₄O₂	β–Propiolactone	beta
798	C₃H₄O₂	2-Propenoic acid	propenoic2
799	C₃H₄O₂	Methyl glyoxal	megly
800	C₃H₄O₂	propanedial	propanedial
801	C₃H₄O₂	propenalol	propenalol
802	HOCHCCHOH	allenediol	aldiol
803	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
804	C₂H₄O₃	trioxolane124	triox
805	HOCH₂COOH	Hydroxyacetic acid	hac
806	CH₂CHCONH₂	Acrylamide	c79061
807	CH₅N₃S	Hydrazinecarbothioamide	c79196
808	H₂NCH₂COOH	Glycine	glycine
809	C₄H₆O	cis-2-butenal	butenal2c
810	C₄H₆O	Cyclobutanone	cbutone
811	C₄H₆O	Furan, 2,3-dihydro-	furan23h
812	C₄H₆O	Furan, 2,5-dihydro-	furan25h
813	CH₂CHOCHCH₂	Vinyl ether	vinylether
814	CHOCHCHCH₃	2-Butenal	butenal2
815	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
816	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
817	C₂H₆N₂O	Urea, methyl-	c598505
818	C₃H₆O₂	1,3-Dioxolane	dioxolane
819	CH₃COOCH₃	methyl acetate	aame
820	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
821	C₃H₇NO	dimethylformamide	dmf
822	C₃H₇NO	Propanamide	propanam
823	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
824	C₄H₈O	Cyclobutanol	c2919235
825	C₄H₈O	Furan, tetrahydro-	thf
826	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
827	CH₃COCH₂CH₃	2-Butanone	buta2one
828	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
829	CHOCH₂CH₂CH₃	Butanal	butanal
830	C₃H₈O₂	1,3-Propanediol	c504632
831	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
832	C₃H₈O₂	Methane, dimethoxy-	c109875
833	C₃H₈O₂	Propylene glycol	c57556
834	C₃H₈S₂	1,3-Propanedithiol	c109808
835	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
836	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
837	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
838	C₄H₁₀O	Propane, 2-methoxy-	c598538
839	C₄H₁₀O⁺	1-Butanol cation	butanol1+
840	C₂H₅SC₂H₅	Diethyl sulfide	etset
841	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
842	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
843	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
844	FNO₃	Fluorine nitrate	fno3
845	ClONO₂	Chlorine nitrate	clono2
846	TiCl₄	Titanium tetrachloride	ticl4
847	ClO₄^-	perchlorate anion	clo4-
848	BF₄^-	tetrafluoroboron anion	bf4-
849	ClFO₃	Perchloryl fluoride	clfo3
850	SO₂F₂	Sulfuryl fluoride	so2f2
851	SO₂Cl₂	Sulfuryl chloride	so2cl2
852	F₃NO	Nitrogen trifluoride oxide	f3no
853	F₃PO	Phosphoryl fluoride	pf3o
854	Cl₃PO	Phosphoryl chloride	pcl3o
855	CF₄	Carbon tetrafluoride	cf4
856	SiF₄	Silicon tetrafluoride	sif4
857	CFCl₃	Trichloromonofluoromethane	cfcl3
858	CCl₄⁺	Carbon tetrachloride cation	ccl4+
859	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
860	SiCl₄	Silane, tetrachloro-	sicl4
861	CF₃I	trifluoroiodomethane	cf3i
862	CBrCl₃	Methane, bromotrichloro-	cbrcl3
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	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
888	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
889	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
890	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
891	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
892	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
893	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
894	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
895	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
896	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
897	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
898	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
899	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
900	C₄H₉F	1-fluorobutane	butaf1
901	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
902	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
903	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
904	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
905	XeF₄	Xenon tetrafluoride	xef4
906	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
907	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
908	C₆H₄	Benzyne	benzyne
909	C₆H₅	phenyl	phenyl
910	C₆H₅^-	phenyl anion	phenyl-
911	C₆H₆	2,4-Hexadiyne	hexadiyne
912	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
913	C₆H₆⁺	Benzene cation	c6h6+
914	C₆H₈	(E)-hexa-1,3,5-triene	c821078
915	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
916	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
917	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
918	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
919	C₆H₈	3-Methylenecyclopentene	c930267
920	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
921	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
922	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
923	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
924	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
925	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
926	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
927	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
928	C₆H₁₀	1-Hexyne	hexyne1
929	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
930	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
931	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
932	C₆H₁₀	2-Hexyne	c764352
933	C₆H₁₀	cyclohexene	cyclohexene
934	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
935	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
936	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
937	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
938	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
939	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
940	C₆H₁₂	(E)-2-Hexene	e2hexene
941	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
942	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
943	C₆H₁₂	(Z)-hex-2-ene	z2hexene
944	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
945	C₆H₁₂	3-methylenepentane	c760214
946	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
947	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
948	C₆H₁₂	Cyclohexane	cyclohexane
949	C₆H₁₂	Cyclopentane, methyl-	c96377
950	C₆H₁₂	Ethylcyclobutane	c4806615
951	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
952	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
953	C₆H₁₄	Hexane	hexane
954	C₆H₁₄	Pentane, 2-methyl-	penta2
955	C₆H₁₄	Pentane, 3-methyl-	penta3
956	C₄N₂	2-Butynedinitrile	c4n2
957	C₂H₂N₄	sym-tetrazine	ttz
958	C₃H₃N₃	1,3,5-Triazine	triazine135
959	CH₃N₅	5-Aminotetrazole	c4418615
960	C₄H₄N₂	1,3-Diazine	diazine13
961	C₄H₄N₂	Pyrazine	pyrazine
962	C₄H₄N₂	Pyridazine	pyridazine
963	C₄H₄N₂	Succinonitrile	c110612
964	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
965	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
966	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
967	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
968	C₅H₅N	E-2,4-pentadienenitrile	bdcn
969	C₅H₅N	Pyridine	pyridine
970	B₃N₃H₆	borazine	borazine
971	C₆H₆	Fulvene	fulvene
972	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
973	C₅H₇N	(E)-2-Pentenenitrile	c26294984
974	C₅H₇N	(E)-3-Pentenenitrile	c16529661
975	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
976	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
977	C₅H₇N	Cyclobutanecarbonitrile	c4426113
978	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
979	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
980	C₅H₉N	Pentanenitrile	c110598
981	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
982	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
983	C₅H₁₁N	Cyclopentanamine	cypentam
984	C₅H₁₁N	Piperidine	piper
985	C₄H₁₂N₂	1,2-Butanediamine	c4426486
986	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
987	Li₂CO₃	Lithium Carbonate	li2co3
988	Na₂CO₃	Sodium Carbonate	na2co3
989	C₂O₄^--	oxalate anion	c2o4
990	N₂O₄	Dinitrogen tetroxide	n2o4
991	C₂H₃NO₃	Oxamic acid	oxamic
992	C₄H₄O₂	2(5H)-Furanone	furanone
993	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
994	C₂H₄N₂O₂	Oxalamide	oxalamide
995	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
996	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
997	C₄H₅NO	3-Methylisoxazole	isox3m
998	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
999	C₄H₅NS	4-Methylthiazole	c693958
1000	C₅H₆O	2-methylfuran	furan2m
1001	C₅H₆O	3-Methylfuran	furan3m
1002	C₅H₆S	Thiophene, 2-methyl-	c554143
1003	C₅H₆S	Thiophene, 3-methyl-	c616444
1004	C₄H₆O₂	2,3-Butanedione	c431038
1005	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1006	C₄H₆O₂	Crotonic Acid	crot
1007	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1008	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1009	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1010	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1011	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1012	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1013	C₄H₆OS	Vinyl sulfoxide	c1115157
1014	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1015	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1016	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1017	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1018	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1019	C₄H₇NO	2-Pyrrolidinone	c616455
1020	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1021	C₄H₇NO	Methacrylamide	c79390
1022	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1023	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1024	C₃H₇ONO	Propyl nitrite	prono
1025	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1026	CH₃CH(NH₂)COOH	Alanine	alanine
1027	CH₃NHCH₂COOH	Sarcosine	sarcosine
1028	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1029	NH₂COOC₂H₅	Urethane	urethane
1030	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1031	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1032	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1033	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1034	C₄H₈O₂	1,3-Dioxane	dioxan13
1035	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1036	C₄H₈O₂	1,4-Dioxane	dioxan14
1037	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1038	C₄H₈OS	s-Ethyl thioacetate	c625605
1039	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1040	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1041	C₄H₉NO	Butanamide	c541355
1042	C₄H₉NO	Propanamide, 2-methyl-	c563837
1043	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1044	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1045	C₅H₁₀O	2-Pentanone	mpk
1046	C₅H₁₀O	Cyclopentanol	c96413
1047	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1048	C₅H₁₀O	Pentanal	pal
1049	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1050	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1051	C₅H₁₀S	Cyclopentanethiol	c1679078
1052	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1053	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1054	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1055	C₄H₁₀O₂	1,3-Butanediol	budiol13
1056	C₄H₁₀O₂	1,4-Butanediol	budiol14
1057	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1058	C₄H₁₀OS	Diethyl sulfoxide	c70291
1059	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1060	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1061	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1062	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1063	C₅H₁₂O	1-Pentanol	pentanol1
1064	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1065	C₅H₁₂O	2-Pentanol	peol2
1066	C₅H₁₂O	3-Pentanol	pentan3ol
1067	C₅H₁₂O	Butane, 1-methoxy-	meobu
1068	C₅H₁₂O	Propane, 1-ethoxy-	proet
1069	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1070	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1071	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1072	C₅H₁₂S	1-Pentanethiol	c110667
1073	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1074	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1075	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1076	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1077	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1078	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1079	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1080	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1081	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1082	B₂F₄	Diboron tetrafluoride	b2f4
1083	C₂F₄	Tetrafluoroethylene	c2f4
1084	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1085	C₂FCl₃	fluorotrichloroethene	c2fcl3
1086	C₂Cl₄	Tetrachloroethylene	c2cl4
1087	AsF₅	Arsenic pentafluoride	asf5
1088	PCl₅	Phosphorus pentachloride	pcl5
1089	SF₅	Sulfur pentafluoride	sf5
1090	SbCl₅	Antimony pentachloride	sbcl5
1091	BrF₅	bromine pentafluoride	brf5
1092	ClF₅	chlorinepentafluoride	clf5
1093	IF₅	pentafluoroiodine	if5
1094	CF₃CHO	trifluoroacetaldehyde	cf3cho
1095	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1096	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1097	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1098	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1099	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1100	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1101	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1102	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1103	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1104	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1105	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1106	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1107	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1108	C₆H₅CH₂	benzyl radical	benzyl
1109	C₆H₅CH₃	toluene	toluene
1110	C₇H₈	cycloheptatriene	cht
1111	C₇H₈	Norbornadiene	norbor
1112	C₇H₈	Quadricyclane	qucy
1113	C₇H₁₂	Norbornane	nor
1114	C₇H₁₄	cycloheptane	c7h14
1115	C₇H₁₆	2-methylhexane	2mhex
1116	C₇H₁₆	3-methylhexane	hex3m
1117	C₇H₁₆	heptane	heptane
1118	C₆H₇N	2-Methylpyridine	mp
1119	C₆H₅NH₂	aniline	aniline
1120	C₆H₁₃N	2-Methylpiperidine	pip2m
1121	C₆H₁₃N	cyclohexanamine	cham
1122	C₆H₁₅N	triethylamine	tea
1123	N₂O₅	Dinitrogen pentoxide	n2o5
1124	C₄H₂O₃	Maleic Anhydride	malan
1125	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1126	C₆H₅O	phenoxy radical	phenoxy
1127	C₅H₅NO	2(1H)-Pyridinone	c72762006
1128	C₅H₅NO	2(3H)-Pyridinone	c9000048
1129	C₅H₅NO	2(5H)-Pyridinone	c9000037
1130	C₅H₅NO	2-Pyridinol	c109104
1131	C₅H₅NO	3(2H)-Pyridinone	c9000004
1132	C₅H₅NO	3(4H)-Pyridinone	c9000026
1133	C₅H₅NO	3(6H)-Pyridinone	c9000015
1134	C₅H₅NO	3-Pyridinol	c109002
1135	C₅H₅NO	4(1H)-Pryidinone	c9000060
1136	C₅H₅NO	4(3H)-Pryidinone	c9000059
1137	C₅H₅NO	4-Pyridinol	c626642
1138	C₆H₅OH	phenol	phenol
1139	C₆H₆O	2,4-Cyclohexadienone	c24599573
1140	C₆H₅SH	Benzenethiol	phsh
1141	C₄H₈O₂S	Sulfolane	sulfolane
1142	CH(C₂H₃)₃	trivinyl methane	tvm
1143	C₆H₁₀O	cyclohexanone	chexo
1144	C₆H₁₂O	hexanal	c6h12o
1145	C₃H₇OC₃H₇	di-n-propyl ether	propr
1146	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1147	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1148	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1149	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1150	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1151	C₆H₅F	Fluorobenzene	bzf
1152	C₆H₅Cl	chlorobenzene	bzcl
1153	C₆H₅Br	bromobenzene	bzbr
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	C₈H₁₈	Octane	c8h18
1163	C₆H₅CN	phenyl cyanide	phcn
1164	C₄O₄^--	squarate dianion	c4o4--
1165	S₈	Octasulfur	s8
1166	C₆H₄O₂	parabenzoquinone	pbq
1167	C₄H₄N₂O₂	Uracil	uracil
1168	C₆H₅OCH₃	Anisole	anisole
1169	C₆H₁₂O₂	Methyl pivalate	c598981
1170	C₆H₁₂O₂	Hexanoic acid	hexa
1171	C₄F₄	tetrafluorcyclobutadiene	c4f4
1172	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1173	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1174	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1175	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1176	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1177	C₂F₆	hexafluoroethane	c2f6
1178	IF₇	Iodine heptafluoride	if7
1179	C₆H₄F₂	metadifluorobenzene	mdfb
1180	C₆H₄F₂	orthodifluorobenzene	odfb
1181	C₉H₈	Indene	indene
1182	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1183	C₉H₁₂	n-propyl benzene	prbz
1184	C₅H₄N₄	purine	purine
1185	C₈H₇N	Indole	indole
1186	C₆H₅NO₂	Nitrobenzene	c6h5no2
1187	C₆H₅COOH	benzoic acid	benzo
1188	CH₃COC₆H₅	acetophenone	acph
1189	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1190	C₁₀H₁₆	adamantane	adamantane
1191	C₆N₄	Tetracyanoethylene	tcne
1192	C₆N₄^-	tetracyanoethylene anion	tcne-
1193	C₄F₆	perfluorobutadiene	c4f6
1194	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1195	C₃F₈	perfluoropropane	c3f8
1196	Fe(CO)₅	Iron pentacarbonyl	ipc
1197	Fe(C₅H₅)₂	ferrocene	fecp2
1198	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1199	C₁₂H₈	Acenaphthylene	acenaph
1200	C₁₂H₁₀	biphenyl	biphenyl
1201	C₁₂H₁₀	Heptalene	heptalene
1202	C₆F₆	hexafluorobenzene	c6f6
1203	C₁₄H₁₀	Anthracene	anth
1204	C₁₄H₁₀	Phenanthrene	phenanthrene
1205	C₁₆H₁₀	Pyrene	pyrene
1206	C₁₈H₁₂	Tetracene	tetracene

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities