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

List of which calculations are completed at B2PLYP /6-311G*

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	HI⁺	Hydrogen iodide cation
158	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
159	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
160	H₂I⁺	Iodonium
161	Ne	Neon atom	¹S	K_h
162	Ne	Neon atom
163	Kr	Krypton atom	¹S	K_h
164	Kr⁺	Krypton cation	²P	K_h
165	HeLi⁺	Helium Lithium cation
166	NeH	neon hydrogen	²Σ	C_∞v
167	ArH⁺	Argon hydride cation	¹Σ	C_∞v
168	KrH⁺	Protonated Krypton	¹Σ	C_∞v
169	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
170	NaLi	lithium sodium	¹Σ	C_∞v
171	Na₂	Sodium diatomic	¹Σ_g	D_∞h
172	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
173	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
174	NaK⁺	Sodium Potassium diatomic cation		1
175	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
176	BeMg	Beryllium Magnesium	¹Σ	C_∞v
177	LiB	Lithium boride	³Π	C_∞v
178	LiAl	Lithium Aluminum
179	NaAl	Sodium aluminum	¹Σ	C_∞v
180	BeB	Beryllium monoboride	²Π	C_∞v
181	B₂	Boron diatomic	³Σ_g	D_∞h
182	B₂	Boron diatomic	¹Σ_g	D_∞h
183	B₂	Boron diatomic	⁵Σ_u	D_∞h
184	B₂⁺	Boron diatomic cation	²Π	D_∞h
185	BAl	Boron Aluminum	³Σ	C_∞v
186	BGa	Boron Gallium	³Σ	C_∞v
187	AlGa	Aluminum Gallium	³Σ	C_∞v
188	AlGa	Aluminum Gallium	¹Σ	C_∞v
189	Ga₂	Gallium diatomic	³P_iu
190	HBBH	Diborane(2)	³Σ_G	D_∞h
191	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
192	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
193	B₂H₆	Diborane	¹A_g	D_2h
194	B₂H₆⁺	Diborane cation
195	Al₂H₆	dialane	¹A_G	D_2h
196	Ga₂H₆	digallane	¹A_G	D_2h
197	BeC	Beryllium Carbide	³Σ^-	C_∞v
198	BeC	Beryllium Carbide
199	CaC	Calcium monocarbide
200	AlC	Aluminum carbide	⁴Σ	C_∞v
201	BSi	Boron silicide	⁴Σ	C_∞v
202	BSi	Boron silicide	²Σ	C_∞v
203	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
204	C₂	Carbon diatomic	³Σ_g^-
205	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
206	SiC	silicon monocarbide	³Σ	C_∞v
207	SiC	silicon monocarbide	¹Σ	C_∞v
208	GeC	Germanium monocarbide	¹Σ	C_∞v
209	SiGe	Silicon Germanium
210	C₂H	Ethynyl radical	²Σ	C_∞v
211	C₂H^-	Ethynyl anion	¹Σ	C_∞v
212	C₂H₂	Acetylene	¹Σ_g	D_∞h
213	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
214	C₂H₂⁺	acetylene cation
215	H₂CC^-	vinylidene anion
216	HCCH^-	acetylene anion
217	HCCH^-	acetylene anion
218	Si₂H₂	disilyne
219	Si₂H₂	disilyne
220	Si₂H₂	disilyne
221	Si₂H₂	disilyne
222	CH₃Li	methyl lithium	¹A₁	C_3v
223	CH₂BH	methyleneborane	¹A₁	C_2v
224	C₂H₃	vinyl	²A^'	C_s
225	C₂H₃^-	vinyl anion	¹A^'	C_s
226	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
227	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
228	C₂H₄	Ethylene	¹A_g	D_2h
229	C₂H₄^-	Ethylene anion	²A_g	C_2h
230	C₂H₄⁺	Ethylene cation	²B₃	D₂
231	Si₂H₄	Disilene
232	Si₂H₄	Disilene
233	Si₂H₄	Disilene
234	CH₃BH₂	methylborane	¹A^'	C_s
235	C₂H₅	Ethyl radical	²A^'	C_s
236	C₂H₅^-	Ethyl anion	¹A^'	C_s
237	C₂H₆	Ethane	¹A_1g	D_3d
238	C₂H₆⁺	ethane cation	²A_g	C_i
239	Si₂H₆	disilane	¹E_u	D_3d
240	LiN	Lithium Nitride	³Σ	C_∞v
241	LiP	Lithium monophosphide
242	LiP	Lithium monophosphide
243	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
244	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
245	MgN	Magnesium Nitride
246	MgN	Magnesium Nitride
247	BP	Boron monophosphide	³Π	C_∞v
248	BP	Boron monophosphide	¹Σ	C_∞v
249	AlP	Aluminum monophosphide	³Σ	C_∞v
250	AlP	Aluminum monophosphide	³Π	C_∞v
251	AlP	Aluminum monophosphide	¹Σ	C_∞v
252	GaP	Gallium monophosphide	³Σ	C_∞v
253	GaP	Gallium monophosphide	¹Σ	C_∞v
254	GaAs	Gallium arsenide	³Π
255	GaAs	Gallium arsenide	¹Σ
256	BN	boron nitride	³Π	C_∞v
257	BN	boron nitride	¹Σ	C_∞v
258	CN	Cyano radical	²Σ	C_∞v
259	CN^-	cyanide anion	¹Σ	C_∞v
260	SiP	Silicon monophosphide	²Π	C_∞v
261	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
262	N₂	Nitrogen diatomic
263	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
264	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
265	PN	Phosphorus mononitride	¹Σ	C_∞v
266	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
267	HCN	Hydrogen cyanide	¹Σ	C_∞v
268	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
269	HNC⁺	hydrogen isocyanide cation
270	HCP⁺	Phosphaethyne cation
271	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
272	LiNH₂	lithium amide
273	HBNH	Boranimine	¹Σ	C_∞v
274	H₂NN	Isodiazene
275	N₂H₂	(E)-diazene	¹A_g	C_2h
276	N₂H₂	(Z)-Diazene	¹A₁	C_2v
277	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
278	CH₂NH	Methanimine	¹A^'	C_s
279	CH₂NH⁺	Methanimine cation
280	CHNH₂	aminomethylene
281	CHNH₂⁺	Aminocarbene cation
282	CH₂PH	Phosphaethene	¹A^'	C_s
283	BH₂NH₂	Boranamine
284	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
285	N₂H₄	Hydrazine	¹A	C₂
286	N₂H₄⁺	hydrazine cation	²A_G	C_2h
287	CH₃NH₂	methyl amine	¹A^'	C_s
288	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
289	SiH₃NH₂	Silane, amino
290	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
291	BH₃PH₃	borane phosphine
292	BH₃NH₃	borane ammonia	¹A₁	C_3v
293	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
294	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
295	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
296	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
297	N₂H₇⁺	ammonia ammonium dimer
298	LiO	lithium oxide	²Σ	C_∞v
299	LiS	Lithium monosulfide	²Π	C_∞v
300	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
301	NaO	sodium monoxide	²Σ	C_∞v
302	KO	Potassium monoxide	²Σ	C_∞v
303	KO⁺	Potassium monoxide cation	³Σ	C_∞v
304	NaS	Sodium sulfide	²Π	C_∞v
305	LiSe	Lithium monoselenide
306	CaO	Calcium monoxide	¹Σ	C_∞v
307	CaS	Calcium sulfide	¹Σ	C_∞v
308	BO	boron monoxide	²Σ	C_∞v
309	ScO	Scandium monoxide	²Σ	C_∞v
310	GaS	Gallium monosulfide
311	CO	Carbon monoxide	¹Σ	C_∞v
312	CO^-	carbon monoxide anion	²Π	C_∞v
313	CO⁺	carbon monoxide cation	²Σ	C_∞v
314	SiO	Silicon monoxide	¹Σ	C_∞v
315	SiS	silicon monosulfide	¹Σ	C_∞v
316	TiO	Titanium monoxide	³Δ	C_∞v
317	CSe	Carbon monoselenide	¹Σ	C_∞v
318	GeO	Germanium monoxide	¹Σ	C_∞v
319	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
320	GeS	Germanium monosulfide	¹Σ	C_∞v
321	SiSe	Silicon Monoselenide
322	SiSe⁺	Silicon Monoselenide cation
323	GeSe	Germanium monoselenide
324	NO	Nitric oxide	²Π	C_∞v
325	NO^-	nitric oxide anion	³Σ	C_∞v
326	NO⁺	nitric oxide cation	¹Σ	C_∞v
327	NS	Mononitrogen monosulfide	²Π	C_∞v
328	PO	Phosphorus monoxide	²Π	C_∞v
329	PS	phosphorus sulfide	²Σ	C_∞v
330	VO	Vanadium monoxide	⁴Σ^-
331	NSe	Nitrogen monoselenide	²Π	C_∞v
332	AsS	Arsenic monosulfide	²Π	C_∞v
333	PSe	Phosphorus monoselenide	²Π	C_∞v
334	AsSe	Arsenic monoselenide	²Π	C_∞v
335	O₂	Oxygen diatomic	³Σ_g	D_∞h
336	O₂^-	oxygen diatomic anion	²Π	D_∞h
337	O₂^--	dioxygen dianion
338	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
339	SO	Sulfur monoxide	³Σ	C_∞v
340	SO	Sulfur monoxide	¹Σ	C_∞v
341	SO⁺	sulfur monoxide cation	²Π	C_∞v
342	S₂	Sulfur diatomic	³Σ_g	D_∞h
343	SeO	Selenium monoxide	³Σ	C_∞v
344	Se₂	Selenium diatomic	³Σ_g	D_∞h
345	LiOH	lithium hydroxide	¹Σ	C_∞v
346	KOH	Potassium hydroxide	¹Σ	C_∞v
347	BeOH	beryllium monohydroxide	²A^'	C_s
348	BeOH	beryllium monohydroxide	²Σ	C_∞v
349	HBO	Boron hydride oxide	¹Σ	C_∞v
350	HBS	hydrogen boron sulfide	¹Σ	C_∞v
351	COH	Hydroxymethylidyne
352	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
353	HCO	Formyl radical	²A^'	C_s
354	HCO^-	formyl anion	¹A^'	C_s
355	HCO⁺	Formyl cation	¹Σ	C_∞v
356	HNO	Nitrosyl hydride	¹A^'	C_s
357	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
358	NOH	Hydroxyimidogen	³A^"	C_s
359	NOH⁺	O-protonated nitric oxide	²A^'	C_s
360	HO₂	Hydroperoxy radical	²A^"	C_s
361	HO₂⁺	Hydroperoxy cation	³A^"	C_s
362	HSO⁺	Sulfur Monoxide, S-protonated
363	SOH	Sulfur Hydroxide
364	SOH⁺	Sulfur Monoxide, protonated
365	H₂CO	Formaldehyde	¹A₁	C_2v
366	H₂CO^-	formaldehyde anion	²A^'	C_s
367	H₂CO^-	formaldehyde anion
368	H₂CO⁺	formaldehyde cation	²B₂	C_2v
369	H₂CS	Thioformaldehyde	¹A₁	C_2v
370	H₂CS^-	thioformaldehyde anion
371	H₂CS^-	thioformaldehyde anion
372	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
373	H₂CSe	Selenoformaldehyde
374	H₂NO	nitroxide	²B₁	C_2v
375	H₂NO	nitroxide	²A^'	C_s
376	H₂O₂	Hydrogen peroxide	¹A	C₂
377	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
378	H₂OO	water oxide
379	HOSH	hydrogen thioperoxide
380	H₂S₂	Disulfane	¹A	C₂
381	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
382	H₂Se₂	hydrogen diselenide
383	CH₂OH	Hydroxymethyl radical	²A	C₁
384	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
385	CH₃O^-	methoxy anion	¹A₁	C_3v
386	CH₃O⁺	Methoxy cation	³A₁	C_3v
387	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
388	NH₂OH	hydroxylamine	¹A^'	C_s
389	NH₂OH⁺	Hydroxylamine cation
390	NH₂SH	Thiohydroxylamine
391	NH₂SH	Thiohydroxylamine
392	NH₃S	sulfidoazane
393	CH₃OH	Methyl alcohol	¹A^'	C_s
394	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
395	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
396	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
397	CH₃SH	Methanethiol	¹A^'	C_s
398	CH₃SH⁺	Methanethiol cation	²A^"	C_s
399	SiH₃OH	silanol
400	NH₂OH₂⁺	protonated hydroxylamine
401	NH₃OH⁺	N-protonated hydroxylamine
402	H₂OH₂O	water dimer	¹A^'	C_s
403	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
404	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
405	LiF	lithium fluoride	¹Σ	C_∞v
406	LiCl	lithium chloride	¹Σ	C_∞v
407	NaF	sodium fluoride	¹Σ	C_∞v
408	NaF⁺	sodium fluoride cation	²Σ	C_∞v
409	NaCl	Sodium Chloride	¹Σ	C_∞v
410	LiBr	Lithium Bromide	¹Σ	C_∞v
411	LiI	Lithium Iodide
412	NaI	Sodium Iodide
413	LiF⁺	lithium fluoride cation	²Π	C_∞v
414	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
415	TiCl	Titanium Monochloride	⁴Σ	C_∞v
416	ZnF	Zinc monofluoride	²Σ	C_∞v
417	CaBr	Calcium monobromide
418	BF	Boron monofluoride	¹Σ	C_∞v
419	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
420	AlCl	Aluminum monochloride	¹Σ	C_∞v
421	ScF	Scandium monofluoride	¹Σ	C_∞v
422	GaF	Gallium monofluoride	¹Σ	C_∞v
423	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
424	AlBr	Aluminum monobromide
425	GaCl	Gallium monochloride	¹Σ_G	C_∞v
426	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
427	GaBr	Gallium monobromide
428	CF	Fluoromethylidyne	²Π	C_∞v
429	SiF	silicon monofluoride	²Π	C_∞v
430	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
431	SiCl	Clorosilylidyne	²Π	C_∞v
432	CBr	Carbon monobromide	²Π	C_∞v
433	GeF	Germanium monofluoride	²Π	C_∞v
434	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
435	GeCl	Germanium monochloride	²Π	C_∞v
436	GeCl⁺	Germanium monochloride cation
437	SiBr	Silicon monobromide	²Π	C_∞v
438	SiBr⁺	Silicon monobromide cation
439	NCl	nitrogen monochloride	³Σ	C_∞v
440	AsF	Arsenic monofluoride	³Σ	C_∞v
441	AsCl	Arsenic monochloride	³Σ	C_∞v
442	PBr	Phosphorus monobromide
443	FO	Oxygen monofluoride	²Π	C_∞v
444	ClO	Monochlorine monoxide	²Π	C_∞v
445	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
446	SF	Monosulfur monofluoride	²Π	C_∞v
447	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
448	SCl	sulfur monochloride	²Π	C_∞v
449	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
450	BrO	Bromine monoxide	²Π	C_∞v
451	BrO⁺	Bromine monoxide cation
452	SeF	Selenium monofluoride	²Π	C_∞v
453	SBr	Sulfur monobromide radical
454	SBr⁺	Sulfur monobromide cation
455	SeCl	Selenium monochloride	²Π	C_∞v
456	SeBr	Selenium monobromide
457	BrCl	Bromine monochloride	¹Σ	C_∞v
458	F₂	Fluorine diatomic	¹Σ_g	D_∞h
459	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
460	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
461	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
462	ClF⁺	clorine monofluoride cation	²Π	C_∞v
463	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
464	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
465	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
466	BrF	Bromine monofluoride	¹Σ	C_∞v
467	IF	Iodine monofluoride	¹Σ	C_∞v
468	Br₂	Bromine diatomic	¹Σ_g	D_∞h
469	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
470	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
471	ICl	Iodine monochloride	¹Σ	C_∞v
472	IBr	Iodine monobromide	¹Σ	C_∞v
473	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
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	HOBr	Hypobromous acid	¹A^'	C_s
483	F₂H⁺	Fluorine, protonated	¹A^'	C_s
484	ClFH⁺	Chlorine fluoride, F-protonated
485	FClH⁺	Chlorine fluoride, Cl-protonated
486	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
487	CH₂Br	bromomethyl radical
488	CH₂F	fluoromethyl radical	²A	C_s
489	CH₂F⁺	fluoromethyl cation
490	CH₂Cl⁺	chloromethyl cation
491	CH₂Cl	chloromethyl radical	²A^'	C_s
492	CH₂Cl	chloromethyl radical	²B₁	C_2v
493	NH₂Cl	chloramine	¹A^'	C_s
494	CH₃F⁺	methyl fluoride cation
495	CD₃F	methylfluoride-d3	¹A₁	C_3v
496	CH₃F	Methyl fluoride	¹A₁	C_3v
497	CH₃Cl	Methyl chloride	¹A₁	C_3v
498	CH₃Cl⁺	Methyl chloride cation
499	SiH₃F	monofluorosilane	¹A₁	C_3v
500	SiH₃Cl	chlorosilane	¹A₁	C₁
501	CH₃Br	methyl bromide	¹A₁	C_3v
502	GeH₃F	monofluorogermane
503	GeH₃Cl	monochlorogermane
504	SiH₃Br	bromosilane	¹A₁	C_3v
505	NH₃Cl⁺	protonated monochloroammonia
506	CH₃ClH⁺	methyl chloride, protonated
507	NH₄Cl	Ammonium chloride
508	LiNe⁺	Lithium Neon cation
509	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
510	Ar₂	Argon diatomic	¹S_g	D_∞h
511	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
512	Li₃	Lithium trimer	²B₂	C_2v
513	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
514	C₃	carbon trimer	¹Σ_g	D_∞h
515	C₃	carbon trimer	¹A₁	C_2v
516	SiC₂	Silicon dicarbide
517	C₃H₃	cyclopropenyl radical	²A^'	C_s
518	C₃H₄	cyclopropene	¹A₁	C_2v
519	CH₂CCH₂	allene	¹A₁	D_2d
520	CH₃CCH	propyne	¹A^'	C_3v
521	C₃H₅	Allyl radical	²A₂	C_2v
522	C₃H₅	Allyl radical	²A^"	C_s
523	C₃H₆	Cyclopropane	¹A₁^'	D_3h
524	CH₂CHCH₃	Propene	¹A^'	C_s
525	C₃H₇	n-Propyl radical	²A^"	C₁
526	C₃H₇⁺	cyclopropane, protonated
527	CH₃CHCH₃	Isopropyl radical	²A	C₂
528	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
529	C₃H₈	Propane	¹A₁	C_2v
530	Si₃H₈	trisilane
531	LiCN	lithium cyanide	¹Σ	C*V LiCN
532	LiCN	lithium cyanide	¹A^'	C_s
533	LiCN	lithium cyanide	¹Σ	C*V LiNC
534	NaCN	Sodium Cyanide	¹Σ	C_∞v
535	NaCN	Sodium Cyanide	¹A	C_s
536	NaCN	Sodium Cyanide	¹Σ	C_∞v
537	KCN	Potassium cyanide	¹Σ	C_∞v
538	KCN	Potassium cyanide	¹Σ	C_∞v
539	KCN	Potassium cyanide	¹A^'	C_s
540	ZnCN	Zinc monocyanide	²Σ	C_∞v
541	ZnNC	Zinc isocyanide	²Σ	C_∞v
542	AlCN	Aluminum monocyanide
543	AlNC	Aluminum isocyanide
544	CNN	Diazocarbene
545	N₃	azide radical	²Π_g	D_∞h
546	N₃⁺	azide cation	³Σ_g	D_∞h
547	N₃⁺	azide cation	³Σ	C_∞v
548	HCCN	cyanomethylene	³A^"	C_s
549	HCCN	cyanomethylene	³Σ	C_∞v
550	HCCN	cyanomethylene
551	HN₃	hydrogen azide	¹A^'	C_s
552	HN₃⁺	Hydrazoic acid cation
553	HNCNH	diiminomethane	¹A	C₂
554	NH₂CN	cyanamide	¹A₁	C_2v
555	HNNNH⁺	1,2-Triazadienium
556	NH₂NN⁺	hydrazoic acid, protonated
557	CH₃CN	Acetonitrile	¹A₁	C_3v
558	CH₃CN^-	acetonitrile anion	²E	C_3v
559	CH₃CN^-	acetonitrile anion	²A^'	C_s
560	CHNCH₂	2H-Azirine
561	CHNHCH	1H-Azirine
562	H₂CCNH	Ethenimine
563	H₂CNCH	methyleneaminomethylene
564	HCCNH₂	Ethynamine
565	HCNCH₂⁺	2H-Azirine cation
566	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
567	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
568	NH₂CNH⁺	cyanamide, cn protonated
569	NH₃CN⁺	cyanamide, amine protonated
570	CH₂CHNH	vinylazine	²A^"	CS cis
571	CH₂CHNH	vinylazine	²A^"	CS trans
572	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
573	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
574	CH₃CH₂NH₂	Ethylamine
575	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
576	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
577	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
578	Li₂O	dilithium oxide	¹Σ_g	D_∞h
579	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
580	Li₂S	dilithium sulfide	¹A₁	C_2v
581	Na₂O	disodium monoxide	¹Σ_g	Linear
582	Na₂O	disodium monoxide	¹A₁	C_2v
583	Na₂S	Sodium sulfide
584	Na₂S	Sodium sulfide
585	LiO₂	Lithium dioxide
586	NaO₂	Sodium superoxide
587	CCO	Dicarbon monoxide	³Σ	C_∞v
588	CCO	Dicarbon monoxide	¹Π	C_∞v
589	NCO	isocyanato radical	²Π	C_∞v
590	N₂O	Nitrous oxide	¹Σ	C_∞v
591	N₂O^-	Nitrous oxide anion	²A^'	C_s
592	CO₂	Carbon dioxide	¹Σ_g	D_∞h
593	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
594	OCS	Carbonyl sulfide	¹Σ	C_∞v
595	CS₂	Carbon disulfide	¹Σ_g	D_∞h
596	CS₂^-	Carbon disulfide anion	²A₁	C_2v
597	TiO₂	Titanium dioxide	¹A₁	C_2v
598	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
599	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
600	OCSe	Carbonyl selenide	¹Σ	C_∞v
601	SCSe	Carbon sulfide selenide
602	CSe₂	Carbon diselenide	¹A₁	D_∞h
603	NO₂	Nitrogen dioxide	²A₁	C_2v
604	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
605	NSO	sulfinyl amidogen
606	SNO	Nitrogen oxide sulfide
607	O₃	Ozone	¹A₁	C_s
608	SO₂	Sulfur dioxide	¹A₁	C_2v
609	SSO	Disulfur monoxide	¹A^'	C_s
610	S₃	Sulfur trimer	¹A₁	C_2v
611	S₃	Sulfur trimer
612	S₃⁺	Sulfur trimer cation	²B₂	C_2v
613	SeO₂	Selenium dioxide	¹A₁	C_2v
614	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
615	HCCO	ketenyl radical	²Π	C_∞v
616	HCCO	ketenyl radical	²A^"	C_s
617	HCNO	fulminic acid	¹Σ	C_∞v
618	HCNO	fulminic acid	¹A^'	C_s
619	HNCS	Isothiocyanic acid
620	HSCN	thiocyanic acid	¹A^'	C_s
621	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
622	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
623	HOCO	Hydrocarboxyl radical	¹A^'	cis
624	HOCO	Hydrocarboxyl radical	¹A^'	trans
625	O₃H⁺	protonated ozone	¹A^'	C_s
626	O₃H⁺	protonated ozone
627	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
628	C₂H₂O	Oxirene	¹A₁	C_2v
629	CH₂CO	Ketene	¹A₁	C_2v
630	CH₂CS	Thioketene
631	Be(OH)₂	Beryllium hydroxide
632	Be(OH)₂	Beryllium hydroxide
633	NH₂NO	Nitrosamide	¹A	C₁
634	H₂COO	Dioxymethyl radical	²A^'	C_s
635	H₂COO⁺	dioxymethyl cation	²A^'	C_s
636	HCOOH	Formic acid	¹A^'	C_s
637	HCOOH	Formic acid
638	HSSSH	trisulfane	¹A^'	C_s
639	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
640	BH₃CO	Borane carbonyl	¹A₁	C_3v
641	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
642	CH₂COH⁺	ketene, protonated
643	CH₂NOH	formaldoxime	¹A^'	C_s
644	CH₃NO	nitrosomethane	¹A^'	C_s
645	CHONH₂	formamide	¹A^'	Planar
646	CHONH₂	formamide	¹A	Non-Planar
647	CNOH₃	1,2-oxaziridine	¹A	C₁
648	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
649	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
650	CHSNH₂	thioformamide
651	NHCHSH	Methanimidothioic acid
652	C₂H₄O	Ethylene oxide	¹A₁	C_2v
653	C₂H₄O⁺	ethylene oxide cation
654	CH₃CHO	Acetaldehyde	¹A^'	C_s
655	CH₃CHO⁺	acetaldehyde cation
656	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
657	C₂H₄S	Thiirane	¹A₁	C_2v
658	CH₂CHSH	Ethenethiol
659	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
660	NH₂CHOH⁺	Formamide, O-protonated
661	CH₃SSH	Hydrogen methyl disulfide
662	HSCH₂SH	Methanedithiol
663	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
664	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
665	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
666	NH₂CH₂OH	aminomethanol
667	CH₃CH₂OH	Ethanol	¹A^'	C_s
668	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
669	CH₃CH₂SH	ethanethiol	¹A^'	C_s
670	CH₃CH₂SH	ethanethiol	¹A	C₁
671	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
672	CH₃SCH₃⁺	dimethyl sulfide cation
673	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
674	CuF₂	Copper difluoride	²Π_g	D_∞h
675	CNF	iso cyanogen fluoride	¹Σ	C_∞v
676	BrCN	Cyanogen bromide	¹Σ	C_∞v
677	ICN	Cyanogen iodide	¹Σ	C_∞v
678	FBO	Boron monofluoride monoxide
679	BeBr₂	Beryllium bromide
680	CaBr₂	Calcium dibromide
681	FCO	Carbonyl fluoride	²A^'	C_s
682	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
683	ClCO	carbonyl monochloride	²A^'	C_s
684	BF₂	Boron difluoride radical	²A₁	C_2v
685	FNO	Nitrosyl fluoride	¹A^'	C_s
686	ClNO	Nitrosyl chloride	¹A^'	C_s
687	FNS	Thionitrosyl fluoride	¹A^'	C_s
688	FSN	Thiazyl fluoride	¹A^'	C_s
689	OPCl	Phosphorus oxychloride
690	CF₂	Difluoromethylene	¹A₁	D_∞h
691	CFCl	chlorofluoromethylene	¹A^'	C_s
692	SiF₂	Silicon difluoride	¹A₁	C_2v
693	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
694	GeCl₂	Germanium dichloride	¹A₁	C_2v
695	CBr₂	dibromomethylene	¹A₁	C_2v
696	CBr₂	dibromomethylene	³B₁	C_2v
697	FOO⁺	Fluorine dioxide cation
698	OClO	Chlorine dioxide	²B₁	D_∞h
699	OClO^-	Chlorine dioxide anion	¹A^'	C_s
700	ClSO	Sulfur chloride oxide	²A^"	C_s
701	BrOO	Bromine dioxide
702	OBrO	Bromine dioxide radical	²B₁	C_2v
703	PF₂	Phosphorus difluoride
704	PF₂⁺	Phosphorus difluoride cation
705	FClO	chlorosyl fluoride	¹A^'	C_s
706	ClOF	Chlorine hypofluorite	¹A^'	C_s
707	SF₂	sulfur difluoride	¹A₁	C_2v
708	SeF₂	Selenium difluoride
709	SeCl₂	Selenium Dichloride
710	SBr₂	Sulfur dibromide
711	SeBr₂	Selenium dibromide
712	Br₃^-	tribromide anion
713	SFCl	Sulfur chloride fluoride
714	HCCF	Fluoroacetylene	¹Σ	C_∞v
715	HCCCl	Chloroacetylene	¹Σ	C_∞v
716	HCCBr	bromoacetylene	¹Σ	C_∞v
717	HFCO⁺	formyl fluoride cation	²A^'	C_s
718	CHCl₂	dichloromethyl radical	²B₁	C_2v
719	CHCl₂	dichloromethyl radical	²A^'	C_s
720	CHF₂	difluoromethyl radical	²A	C_s
721	CHF₂⁺	difluoromethyl cation
722	CHFCl	Chlorofluoromethyl radical
723	CHFCl⁺	Chlorofluoromethyl cation
724	CHCl₂⁺	dichloromethyl cation
725	CHBr₂	dibromomethyl radical
726	NHF₂	difluoramine
727	NHCl₂	dichloroamine
728	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
729	SiH₂F₂	difluorosilane
730	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
731	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
732	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
733	CH₂FI	fluoroiodomethane
734	CH₂Br₂	dibromomethane	¹A₁	C_2v
735	CH₂I₂	Diiodomethane
736	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
737	CH₃MgBr	Methyl Magnesium Bromide
738	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
739	CH₂FOH	fluoromethanol
740	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
741	CHClCH₃	1-chloroethyl radical	²A	C₁
742	C₂H₅Br	Ethyl bromide	¹A^'	C_s
743	C₂H₅I	Ethyl iodide
744	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
745	C₄	Carbon tetramer	³Σ_g	D_∞h
746	C₄	Carbon tetramer
747	C₄H₂	Diacetylene	¹Σ_g	D_∞h
748	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
749	C₄H₄	Tetrahedrane
750	C₄H₆	1-Methylcyclopropene	¹A	C₁
751	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
752	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
753	C₄H₈	methylcyclopropane	¹A^'	C_s
754	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
755	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
756	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
757	Li₃N	trilithium nitride	¹A^'	D_3h
758	Li₃N	trilithium nitride	¹A₁	C_3v
759	C₂N₂	Cyanogen	¹Σ_g	D_∞h
760	As₄	Arsenic tetramer	¹A₁	T_d
761	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
762	H₂CNCN	cyanamide, methylene
763	HNCCNH	Ethenediimine
764	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
765	CH₃N₃	methyl azide	¹A^'	C_s
766	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
767	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
768	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
769	C₂H₅CN	ethyl cyanide	¹A^'	C_s
770	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
771	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
772	H₂NCHCHNH₂	diaminoethylene
773	CH₇N₃	triaminomethane
774	C₄H₈	cyclobutane	¹A₁	D_2d
775	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
776	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
777	N(SiH₃)₃	trisilylamine
778	(CH₃)₃NH⁺	protonated trimethyl amine
779	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
780	K₂O₂	dipotassium dioxide
781	C₃O	Tricarbon monoxide	¹Σ	C_∞v
782	ONNO	NO dimer	¹A_g	trans C2H
783	ONNO	NO dimer	¹A₁	cis C2V
784	S₂N₂	Disulfur dinitride	¹A_G	D_2h
785	CS₃^--	Carbonotrithioate
786	NO₃^-	nitrate anion	¹A₁^'	D_3h
787	SO₃	Sulfur trioxide	¹A₁^'	D_3h
788	SO₃^--	Sulfate dianion
789	S₄	Sulfur tetramer
790	S₄	Sulfur tetramer
791	S₄	Sulfur tetramer
792	HNO₃	Nitric acid	¹A^'	C_s
793	NH₂NO₂	nitramide	¹A^'	C_s
794	C₃H₂O	Propadienal
795	C₃H₂O	Propadienal
796	C₂H₂O₂	Ethanedial	¹A_g	C_2h
797	H₂SO₃	Sulfurous acid	¹A^'	C_s
798	C₂H₃NO	Nitrosoethylene
799	CH₃NCO	methylisocyante
800	HOCH₂CN	cyanomethanol
801	CH₃NO₂	Methane, nitro-	¹A^'	C_s
802	NH₂COOH	Carbamic acid	¹A^'	C_s
803	NH₂COOH	Carbamic acid	¹A	C₁
804	H₃AlO₃	Aluminum hydroxide
805	CH₂CHCHO	Acrolein	¹A^'	C_s
806	CH₂CHCHO	Acrolein
807	NH₂CONH₂	Urea	¹A₁	C_2v
808	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
809	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
810	CH₃COCH₂	Acetonyl radical	²A^"	C_s
811	CH₂C(OH)NH₂	1-amino vinyl alchohol
812	CH₃C(OH)=NH	Ethaninidic acid
813	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
814	HCONHCH₃	N-methylformamide	¹A^'	CS cis
815	HCONHCH₃	N-methylformamide	¹A^'	CS trans
816	CH₃CSNH₂	Ethanethioamide
817	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
818	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
819	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
820	C₃H₅OH	Cyclopropanol	¹A	C₁
821	C₃H₆O	2-Propen-1-ol	¹A	C₁
822	C₃H₆O	Acetone enol	¹A^'	C_s
823	C₃H₆O	Oxetane	¹A₁	C_2v
824	C₃H₆O	Oxetane	¹A^'	C_s
825	CH₃CH₂CHO	Propanal	¹A^'	C_s
826	CH₃COCH₃	Acetone	¹A₁	C_2v
827	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
828	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
829	C₃H₇OH	1-Propanol
830	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
831	Li₂F₂	Lithium fluoride dimer
832	FNO₂	Nitryl fluoride	¹A₁	C_2v
833	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
834	ClONO	chlorine nitrite	¹A^'	CS cis
835	CF₂O	Carbonic difluoride	¹A₁	C_2v
836	CF₂O⁺	Carbonic difluoride cation
837	BF₃⁺	boron trifluoride cation	²B₂	C_2v
838	BF₃⁺	boron trifluoride cation
839	BClF₂	Chlorodifluoroborane
840	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
841	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
842	BCl₃⁺	Boron Trichloride cation
843	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
844	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
845	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
846	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
847	CF₂Cl	difluorochloromethyl radical
848	SiF₃	Silicon trifluoride radical	²A₁	C_3v
849	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
850	CFCl₂	dichlorofluoromethyl radical
851	CBr₃	tribromomethyl radical
852	ClO₂F	Chloryl fluoride	¹A^'	C_s
853	ClOOCl	Dichlorine dioxide	¹A	C₂
854	SSCl₂	Thiothionyl chloride
855	NF₃	Nitrogen trifluoride	¹A₁	C_3v
856	NCl₃	nitrogen trichloride	¹A₁	C_3v
857	AsCl₃	Arsenous trichloride	¹A₁	C_3v
858	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
859	NI₃	Nitrogen triiodide
860	PI₃	Phosphorus triiodide
861	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
862	ClF₃	Chlorine trifluoride	¹A₁	C_2v
863	HClO₃	Chloric Acid	¹A^'	C_s
864	HClO₃	Chloric Acid	¹A	C₁
865	CHF₃	Methane, trifluoro-	¹A₁	C_3v
866	SiHF₃	trifluorosilane
867	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
868	CHFClBr	fluorochlorobromomethane	¹A	C₁
869	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
870	CHBr₂F	dibromofluoromethane
871	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
872	AsF₃H⁺	Arsenic trifluoride, protonated
873	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
874	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
875	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
876	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
877	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
878	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
879	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
880	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
881	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
882	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
883	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
884	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
885	CH₂BrCH₂Cl	1-bromo-2-chloroethane
886	CH₂BrCH₂Cl	1-bromo-2-chloroethane
887	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
888	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
889	CH₂CHCH₂F	Allyl Fluoride
890	CH₂CHCH₂F	Allyl Fluoride
891	CH₃CHCHF	trans-1-Fluoro-1-propene
892	CH₂FCH₂OH	2-fluoroethanol
893	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
894	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
895	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
896	CH₂FCH₂CH₃	1-Fluoropropane
897	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
898	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
899	B₅H₉	pentaborane9
900	C₅H₄	pentatetraene
901	C₅H₆	Propellane	¹A₁	D_3h
902	C₅H₈	Bicyclo[1.1.1]pentane
903	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
904	CH₂N₄	1H-Tetrazole	¹A^'	C_s
905	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
906	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
907	C₄H₄N	pyrrolide radical	²A₂	C_2v
908	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
909	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
910	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
911	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
912	C₄H₅N	Pyrrole	¹A₁	C_2v
913	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
914	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
915	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
916	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
917	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
918	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
919	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
920	B₂O₃	diboron trioxide
921	B₂O₃	diboron trioxide
922	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
923	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
924	HSO₄^-	bisulfate anion	¹A^'	C_s
925	CHOOCHO	diformyl ether
926	C₃H₃NO	Isoxazole	¹A^'	C_s
927	C₃H₃NO	Oxazole	¹A^'	C_s
928	C₃H₃NS	Thiazole
929	C₄H₄O	Furan	¹A₁	C₂
930	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
931	C₄H₄Se	selenophene
932	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
933	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
934	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
935	CH₂CHSCHCH₂	Divinyl sulfide
936	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
937	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
938	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
939	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
940	C₄H₁₀O	1-Butanol	¹A^'	C_s
941	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
942	C₄H₁₀O	Methyl propyl ether	¹A	C₁
943	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
944	C₄H₉SH	1-Butanethiol
945	BrONO₂	Bromine nitrate	¹A^'	C_s
946	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
947	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
948	TiF₄	Titanium tetrafluoride	¹A₁	T_d
949	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
950	GeF₄	Germanium tetrafluoride	¹A₁	T_d
951	CCl₄	Carbon tetrachloride	¹A₁	T_d
952	CBrCl₂F	bromodichlorofluoromethane
953	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
954	CBr₂ClF	dibromochlorofluoromethane
955	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
956	CCl₃I	trichloroiodomethane
957	CFBr₃	fluorotribromomethane	¹A₁	C_3v
958	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
959	CBr₄	Carbon tetrabromide	¹A₁	T_d
960	SiBr₄	Silicon tetrabromide	¹A₁	T_d
961	GeBr₄	Germanium tetrabromide
962	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
963	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
964	SeF₄	Selenium tetrafluoride
965	SCl₄	Sulfur tetrachloride
966	CH₂ClCCCl	1,3-dichloropropyne
967	CHCl₂CCH	3,3-dichloropropyne
968	CHCl₂CHO	dichloroacetaldehyde
969	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
970	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
971	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
972	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
973	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
974	CH₂FCH₂CH₂F	1,3-difluoropropane
975	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
976	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
977	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
978	C₂H₂N₂O	Furazan
979	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
980	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
981	C₆H₂	hexatriyne	¹Σ_g	D_∞h
982	C₆H₆	Prismane
983	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
984	C₆H₆	Benzene	¹A_1g	D_6h
985	C₆H₆	Benzvalene	¹A₁	C_2v
986	C₆H₆	Dewar Benzene
987	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
988	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
989	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
990	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
991	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
992	C₆H₁₀	3-Hexyne	¹A₁	C_2v
993	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
994	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
995	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
996	C₆H₁₂	hex-1-ene	¹A^'	C_s
997	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
998	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
999	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1000	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1001	C₃H₂O₃	vinylene carbonate
1002	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1003	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1004	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1005	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1006	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1007	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1008	C₅H₆O	2H-Pyran
1009	C₅H₆O	Pentadienal
1010	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1011	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1012	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1013	C₅H₈O	Cyclopentanone	¹A	C₂
1014	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1015	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1016	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1017	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1018	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1019	C₄F₂	difluorobutadiyne
1020	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1021	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1022	C₂ClF₃	Ethene, chlorotrifluoro-
1023	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1024	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1025	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1026	C₂Br₄	tetrabromoethene
1027	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1028	SiF₅^-	silicon pentafluoride anion
1029	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1030	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1031	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1032	IF₅	pentafluoroiodine
1033	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1034	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1035	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1036	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1037	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1038	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1039	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1040	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1041	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1042	C₄H₈O₂	Butanoic acid	¹A	C₁
1043	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1044	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1045	CH(CN)₃	tricyanomethane
1046	HN=C=C(CN)₂	Dicyanoketenimine
1047	C₅H₄O₂	furfural	¹A^'	OCCO cis
1048	C₅H₄O₂	furfural	¹A^'	OCCO trans
1049	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1050	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1051	C₅H₈O₂	Acetylacetone	¹A	C₂
1052	C₇H₁₀	Norbornene
1053	C₆H₁₂O	Oxepane
1054	F₂CCCF₂	tetrafluoroallene
1055	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1056	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1057	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1058	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1059	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1060	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1061	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1062	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1063	C₈H₆	Calicene	¹A₁	C_2v
1064	C₈H₈	cubane	¹A_1G	O_h
1065	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1066	C₈H₁₆	cyclooctane	¹A₁	D_4d
1067	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1068	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1069	S₄N₄	Tetrasulfur tetranitride
1070	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1071	C₅H₉NO₂	Proline	¹A	C₁
1072	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1073	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1074	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1075	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1076	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1077	C₆H₄Cl₂	1,4-dichlorobenzene
1078	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1079	C₉H₂₀	Nonane	¹A₁	C_2v
1080	C(CN)₄	tetracyanomethane	¹A₁	T_d
1081	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1082	C₃F₆	hexafluoropropene
1083	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1084	C₈H₁₈O	1-Octanol
1085	C₁₀H₈	Azulene	¹A₁	C_2v
1086	C₁₀H₈	naphthalene	¹A_g	D_2h
1087	C₁₀H₁₀	bullvalene
1088	C₁₀H₂₂	Decane	¹A_G	C_2h
1089	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1090	C₁₂H₈	biphenylene	¹A_g	D_2h
1091	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1092	S₂F₁₀	disulphur decafluoride
1093	C₁₃H₁₀	Fluorene
1094	C₁₄H₁₄	Bibenzyl	¹A	C₂
1095	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1096	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1097	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1098	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1099	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	H₂F⁺	dihydrogen fluoride cation	h2f+
127	Ne^-	Neon atom anion	ne-
128	Ne⁺	Neon atom cation	ne+
129	Ar	Argon atom	ar
130	Ar^-	Argon atom anion	ar-
131	Ar⁺	Argon atom cation	ar+
132	Fe	Iron atom	fe
133	Xe	Xenon atom	xe
134	NeH⁺	neon hydrogen cation	neh+
135	XeH⁺	Xenon, protonated	xeh+
136	Co	Cobalt atom	cobalt
137	Ni	Nickel atom	ni
138	Li₂	Lithium diatomic	li2
139	Li₂^-	lithium diatomic anion	li2-
140	Li₂⁺	lithium diatomic cation	li2+
141	NaLi^-	lithium sodium anion	lina-
142	NaLi⁺	lithium sodium cation	lina+
143	LiK	Lithium Potassium	lik
144	NaK	Sodium Potassium	nak
145	K₂	Potassium diatomic	k2
146	Cu₂	Copper diatomic	cu2
147	LiBe	Lithium Beryllium	libe
148	LiMg	Lithium magnesium	limg
149	NaBe	Sodium Beryllium	nabe
150	NaMg	Sodium Magnesium	namg
151	Be₂^-	Beryllium diatomic anion	be2-
152	Be₂⁺	Beryllium diatomic cation	be2+
153	Mg₂	Magnesium diatomic	mg2
154	Mg₂^-	magnesium diatomic anion	mg2-
155	Mg₂⁺	magnesium diatomic cation	mg2+
156	Ca₂	Calcium diatomic	ca2
157	B₂^-	Boron diatomic anion	b2-
158	Al₂	Aluminum diatomic	al2
159	Al₂^-	aluminum diatomic anion	al2-
160	Al₂⁺	aluminum diatomic cation	al2+
161	LiBH₄	Lithium borohydride	libh4
162	LiC	Lithium Carbide	lic
163	BC	boron monocarbide	bc
164	BC^-	boron monocarbide anion	bc-
165	BC⁺	boron monocarbide cation	bc+
166	C₂^-	carbon diatomic anion	c2-
167	SiC^-	silicon monocarbide anion	sic-
168	SiC⁺	silicon monocarbide cation	sic+
169	Si₂	Silicon diatomic	si2
170	Si₂^-	silcon diatomic anion	si2-
171	Si₂⁺	silcon diatomic cation	si2+
172	Ge₂	Germanium diatomic	ge2
173	C₂H⁺	Ethynyl cation	c2h+
174	ZnCH₂	Zinc methylene	znch2
175	CCH₂	vinylidene	vinylidene
176	CuCH₃	monomethyl copper	cuch3
177	ZnCH₃	Zinc monomethyl	znch3
178	CH₃CH	methylmethylene	ch3ch
179	CH₂SiH₂	silaethylene	ch2sih2
180	C₂H₅⁺	Ethyl cation	c2h5+
181	CH₃SiH₃	methyl silane	ch3sih3
182	GeH₃CH₃	methyl germane	geh3ch3
183	C₂H₇⁺	Ethane, protonated	c2h7+
184	LiN⁺	Lithium Nitride cation	lin+
185	BeN	Beryllium mononitride	ben
186	BeN^-	Beryllium mononitride anion	ben-
187	BN^-	boron nitride anion	bn-
188	AlN^-	aluminum mononitride anion	aln-
189	AlN⁺	aluminum mononitride cation	aln+
190	GaN	Gallium mononitride	gan
191	BN⁺	boron nitride cation	bn+
192	AlN	Aluminum nitride	aln
193	CN⁺	Cyano cation	cn+
194	CP	Carbon monophosphide	cp
195	CP^-	carbon monophosphide anion	cp-
196	CP⁺	carbon monophosphide cation	cp+
197	SiN	Silicon nitride	sin
198	SiN^-	silicon mononitride anion	sin-
199	SiN⁺	silicon mononitride cation	sin+
200	SiP^-	Silicon monophosphide anion	sip-
201	SiP⁺	Silicon monophosphide cation	sip+
202	TiN	Titanium mononitride	tin
203	PN^-	phosphorus nitride anion	pn-
204	PN⁺	phosphorus nitride cation	pn+
205	P₂^-	phosphorus diatomic anion	p2-
206	P₂⁺	phosphorus diatomic cation	p2+
207	AsN	Arsenic mononitride	asn
208	AsP	Arsenic monophosphide	asp
209	SbN	Antimony nitride	sbn
210	As₂	Arsenic diatomic	as2
211	HNB	hydrogen nitrogen boron	hnb
212	HNC	hydrogen isocyanide	hnc
213	HCN^-	Hydrogen cyanide anion	hcn-
214	HCP	Phosphaethyne	hcp
215	NNH	Dinitrogen monohydride	nnh
216	HPO	Hydrogen phosphorus oxide	hpo
217	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
218	CNH₂	Aminomethylidyne radical	cnh2
219	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
220	H₂CN	Dihydrogen cyanide radical	h2cn
221	H₂CN⁺	hydrocyanonium cation	h2cn+
222	HCNH	methyleneazane	hcnh
223	HCNH⁺	N-protonated HCN	hcnh+
224	P₂H₄	Diphosphine	p2h4
225	CH₃PH₂	Methyl phosphine	ch3ph2
226	CH₃NH₃⁺	protonated methylamine	ch3nh3+
227	LiO^-	lithium oxide anion	lio-
228	LiO⁺	lithium oxide cation	lio+
229	NaO^-	sodium oxide anion	nao-
230	NaO⁺	sodium oxide cation	nao+
231	CuO	Copper Monoxide	cuo
232	BeO	beryllium oxide	beo
233	BeO^-	Beryllium monoxide anion	beo-
234	BeO⁺	Beryllium monoxide cation	beo+
235	BeS	beryllium sulfide	bes
236	MgO	magnesium oxide	mgo
237	MgO^-	magnesium oxide anion	mgo-
238	MgO⁺	magnesium oxide cation	mgo+
239	MgS	magnesium sulfide	mgs
240	MgS^-	magnesium sulfide anion	mgs-
241	MgS⁺	magnesium sulfide cation	mgs+
242	ZnO	zinc monoxide	zno
243	ZnS	Zinc sulfide	zns
244	BeS^-	Beryllium monosulfide anion	bes-
245	BeS⁺	Beryllium monosulfide cation	bes+
246	BO^-	boron monoxide anion	bo-
247	AlO	Aluminum monoxide	alo
248	AlO^-	Aluminum monoxide anion	alo-
249	AlO⁺	aluminum monoxide cation	alo+
250	BS	boron sulfide	bs
251	BS^-	boron monosulfide anion	bs-
252	BS⁺	boron monosulfide cation	bs+
253	AlS	Aluminum sulfide	als
254	AlS^-	aluminum monosulfide anion	als-
255	AlS⁺	aluminum monosulfide cation	als+
256	GaO	Gallium monoxide	gao
257	BO⁺	boron monoxide cation	bo+
258	CS	carbon monosulfide	cs
259	CS^-	carbon monosulfide anion	cs-
260	CS⁺	carbon monosulfide cation	cs+
261	SiO^-	silicon monoxide anion	sio-
262	SiO⁺	silicon monoxide cation	sio+
263	SiS^-	silicon monosulfide anion	sis-
264	SiS⁺	silicon monosulfide cation	sis+
265	CSe^-	Carbon monoselenide anion	cse-
266	CSe⁺	Carbon monoselenide cation	cse+
267	NS^-	nitrogen sulfide anion	ns-
268	NS⁺	nitrogen sulfide cation	ns+
269	PO^-	phosphorus monoxide anion	po-
270	PO⁺	phosphorus monoxide cation	po+
271	PS^-	phosphorus monosulfide anion	ps-
272	PS⁺	phosphorus monosulfide cation	ps+
273	AsO	Arsenic monoxide	aso
274	SO^-	sulfur monoxide anion	so-
275	S₂^-	sulfur diatomic anion	s2-
276	S₂⁺	sulfur diatomic cation	s2+
277	SeO^-	selenium monoxide anion	seo-
278	SeO⁺	selenium monoxide cation	seo+
279	SeS	Selenium monosulfide	ses
280	SeS^-	selenium monosulfide anion	ses-
281	SeS⁺	selenium monosulfide cation	ses+
282	TeO	Tellurium monoxide	teo
283	Se₂^-	selenium diatomic anion	se2-
284	Se₂⁺	selenium diatomic cation	se2+
285	Te₂	Tellurium diatomic	te2
286	NaOH	sodium hydroxide	naoh
287	MgOH	magnesium hydroxide	mgoh
288	CaOH	Calcium monohydroxide	caoh
289	HCS	Thioformyl radical	hcs
290	HCS^-	Thioformyl anion	hcs-
291	HCS⁺	Thioformyl cation	hcs+
292	HNO^-	Nitrosyl hydride anion	hno-
293	HNS	Sulfur imide	hns
294	HNS^-	Sulfur imide anion	hns-
295	HO₂^-	Hydroperoxy anion	ho2-
296	HS₂	Thiosulfeno radical	hs2
297	HOCH	hydroxycarbene	hoch
298	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
299	CH₃O	Methoxy radical	ch3o
300	CH₃S	thiomethoxy	ch3s
301	NH₃O	Ammonia Oxide	nh3o
302	H₂POH	Phosphinous acid	h2poh
303	H₃PO	Phosphine oxide	h3po
304	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
305	CH₃SeH	Methane selenol	ch3seh
306	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
307	H₂ONH₃	Water Ammonia Dimer	h2onh3
308	LiCl^-	lithium chloride anion	licl-
309	LiCl⁺	lithium chloride cation	licl+
310	NaF^-	sodium fluoride anion	naf-
311	KF	Potassium Fluoride	kf
312	NaCl^-	sodium chloride anion	nacl-
313	NaCl⁺	sodium chloride cation	nacl+
314	KCl	Potassium Chloride	kcl
315	CuF	Copper monofluoride	cuf
316	LiBr^-	lithium bromide anion	libr-
317	LiBr⁺	lithium bromide cation	libr+
318	CuCl	Copper monochloride	cucl
319	NaBr	Sodium Bromide	nabr
320	NaBr^-	sodium bromide anion	nabr-
321	NaBr⁺	sodium bromide cation	nabr+
322	KBr	Potassium Bromide	kbr
323	KI	Potassium Iodide	ki
324	LiF^-	lithium fluoride anion	lif-
325	BeF	Beryllium monofluoride	bef
326	BeF^-	Beryllium monofluoride anion	bef-
327	BeF⁺	Beryllium monofluoride cation	bef+
328	BeCl	beryllium monochloride	becl
329	MgF	Magnesium monofluoride	mgf
330	MgF^-	magnesium fluoride anion	mgf-
331	CaF	Calcium monofluoride	caf
332	MgCl	magnesium monochloride	mgcl
333	MgCl^-	magnesium monochloride anion	mgcl-
334	MgCl⁺	magnesium monochloride cation	mgcl+
335	CaCl	calcium monochloride	cacl
336	ZnF^-	Zinc monofluoride anion	znf-
337	ZnF⁺	Zinc monofluoride cation	znf+
338	ZnCl	Zinc monochloride	zncl
339	BeCl^-	beryllium monochloride anion	becl-
340	BeCl⁺	beryllium monochloride cation	becl+
341	BF^-	Boron monofluoride anion	bf-
342	BF⁺	Boron monofluoride cation	bf+
343	AlF^-	Aluminum monofluoride anion	alf-
344	AlF⁺	Aluminum monofluoride cation	alf+
345	BCl	boron monochloride	bcl
346	BCl^-	boron monochloride anion	bcl-
347	BCl⁺	boron monochloride cation	bcl+
348	AlCl^-	aluminum monochloride anion	alcl-
349	AlCl⁺	aluminum monochloride cation	alcl+
350	BBr	Boron monobromide	bbr
351	AlI	Aluminum monoiodide	ali
352	CF^-	carbon monofluoride anion	cf-
353	CF⁺	carbon monofluoride cation	cf+
354	CCl	carbon monochloride	ccl
355	CCl^-	carbon monochloride anion	ccl-
356	CCl⁺	carbon monochloride cation	ccl+
357	SiF^-	silicon monofluoride anion	sif-
358	SiCl^-	silicon monochloride anion	sicl-
359	SiCl⁺	silicon monochloride cation	sicl+
360	NF	nitrogen fluoride	nf
361	NF^-	nitrogen monofluorine anion	nf-
362	NF⁺	nitrogen monofluoirde cation	nf+
363	NCl^-	nitrogen monochloride anion	ncl-
364	NCl⁺	nitrogen monochloride cation	ncl+
365	PF	phosphorus monofluoride	pf
366	PF^-	phosphorus monofluoride anion	pf-
367	PF⁺	phosphorus monofluoride cation	pf+
368	PCl	phosphorus chloride	pcl
369	PCl^-	phosphorus monochloride anion	pcl-
370	PCl⁺	phosphorus monochloride cation	pcl+
371	NBr	nitrogen monobromide	nbr
372	SbF	Antimony monofluoride	sbf
373	SbCl	Antimony monochloride	sbcl
374	FO^-	flourine oxide anion	fo-
375	FO⁺	fluorine monoxide cation	fo+
376	ClO^-	chlorine monoxide anion	clo-
377	SF^-	sulfur monofluoride anion	sf-
378	SCl^-	sulfur monochloride anion	scl-
379	BrO^-	Bromine monoxide anion	bro-
380	IO	Iodine monoxide	io
381	ClF^-	clorine monofluoride anion	clf-
382	BrF^-	bromine fluoride anion	brf-
383	BrF⁺	bromine fluoride cation	brf+
384	BrCl^-	bromine chloride anion	brcl-
385	BrCl⁺	bromine chloride cation	brcl+
386	I₂	Iodine diatomic	i2
387	HCCl	Chloromethylene	hccl
388	CHBr	bromomethylene	chbr
389	DOCl	Hypochlorous acid-d	docl
390	HOBr⁺	Hypobromous acid cation	hobr+
391	HOI	Hypoiodous acid	hoi
392	FHF	Hydrogen difluoride	fhf
393	FHF^-	Hydrogen difluoride anion	fhf-
394	NH₂F	monofluoroamine	nh2f
395	H₂F₂	Hydrogen fluoride dimer	h2f2
396	CD₃Cl	methyl chloride d3	cd3cl
397	CH₃I	methyl iodide	ch3i
398	SiH₃I	Silyl Iodide	sih3i
399	Ne₂	Neon diatomic	ne2
400	C₃⁺	carbon trimer cation	c3+
401	C₃H₃	Propargyl radical	propargyl
402	C₃H₃^-	Propargyl anion	c3h3-
403	C₃H₃⁺	cyclopropenyl cation	cpr+
404	C₃H₃⁺	Propargyl cation	c3h3+
405	C₃H₅⁺	Allyl cation	allyl+
406	CH₃CHCH	1-propenyl radical	ch3chch
407	Zn(CH₃)₂	dimethyl zinc	dmz
408	SiH₂(CH₃)₂	dimethylsilane	dms
409	CuCN	Copper cyanide	cucn
410	CN₂	3H-Diazirin-3-ylidene	cn2
411	NCN	Cyanoimidogen	ncn
412	N₃^-	azide anion	n3-
413	HCNN	diazomethyl radical	hcnn
414	CH₂N₂	diazirine	ch2n2
415	CH₂NN	diazomethane	ch2nn
416	CH₃CN⁺	Acetonitrile cation	ch3cn+
417	CH₃NC	methyl isocyanide	ch3nc
418	CH₃CHN	methylmethaniminyl radical	ch3chn
419	NHCHNH₂	aminomethanimine	cn2h4
420	C₂H₅N	Aziridine	c2h5n
421	CH₂CHNH₂	aminoethene	aminoethene
422	CH₂NCH₃	N-methylmethanimine	nmm
423	CH₃CHNH	ethanimine	ethanimine
424	NH₂BHNH₂	diaminoborane	nh2bhnh2
425	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
426	CH₃NHCH₃	Dimethylamine	ch3nhch3
427	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
428	Li₂O⁺	dilithium oxide cation	li2o+
429	CNO^-	fulminate	cno-
430	NCO^-	cyanate	nco-
431	SCN	thiocyanato radical	scn
432	SCN^-	thiocyanide anion	scn-
433	BO₂	Boron dioxide	bo2
434	BO₂^-	Boron dioxide anion	bo2-
435	BO₂⁺	Boron dioxide cation	bo2+
436	N₂O⁺	Nitrous oxide cation	n2o+
437	NNS	Nitrogen sulfide	nns
438	PPO	Phosphorus oxide phosphide	ppo
439	CO₂^-	Carbon dioxide anion	co2-
440	OCS⁺	Carbonyl sulfide cation	cos+
441	SiO₂	silicon dioxide	sio2
442	CS₂⁺	Carbon disulfide cation	cs2+
443	GeS₂	Germanium disulfide	ges2
444	SCTe	Carbon sulfide Telluride	scte
445	NO₂^-	Nitrogen dioxide anion	no2-
446	PO₂	Phosphorus dioxide	po2
447	PO₂^-	Phosphorus dioxide anion	po2-
448	PO₂⁺	Phosphorus dioxide cation	po2+
449	AsO₂	Aresenic dioxide	aso2
450	O₃^-	Ozone anion	o3-
451	O₃⁺	Ozone cation	o3+
452	SO₂^-	Sulfur dioxide anion	so2-
453	SO₂⁺	Sulfur dioxide cation	so2+
454	S₃^-	Sulfur trimer anion	s3-
455	TeO₂	Tellurium Dioxide	teo2
456	CS₂H⁺	Carbon disulfide, protonated	cs2h+
457	HNCO	Isocyanic acid	hnco
458	HOCN	cyanic acid	hocn
459	HCO₂^-	formate anion	hco2-
460	HNNO	nitrosoazane	hnno
461	HCOO	formate neutral radical	hcoo
462	HOCO⁺	Hydrocarboxyl cation	hoco+
463	HNO₂	Nitrous acid	hno2
464	HNO₂⁺	nitrous acid cation	hno2+
465	CH₂CO⁺	Ketene cation	ch2co+
466	HCCOH	ethynol	hccoh
467	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
468	CH₂O₂	Dioxirane	diox
469	H₂O₃	Hydrogen trioxide	h2o3
470	NaOCH₃	Sodium methoxide	naoch3
471	CH₂CHO	Vinyloxy radical	ch2cho
472	CH₃CO	Acetyl radical	ch3co
473	CH₃CO^-	Acetyl anion	ch3co-
474	CH₃CO⁺	acetyl cation	ch3co+
475	CH₂OOH	CH2OOH radical	ch2ooh
476	CH₃OO	methylperoxy radical	ch3oo
477	CH₃OO^-	methylperoxy anion	ch3oo-
478	CH₃OO⁺	methylperoxy cation	ch3oo+
479	CH₂CHOH	ethenol	ch2choh
480	H₂CONH₂⁺	protonated formamide	h2conh2+
481	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
482	CH₂(OH)₂	methanediol	ch2o2h2
483	CH₃OOH	Methyl peroxide	ch3ooh
484	H₂OH₂CO	water formaldehyde dimer	h2oh2co
485	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
486	CH₃CH₂O	Ethoxy radical	ethoxy
487	CH₃OCH₂	methoxymethyl radical	ch3och2
488	CH₃OHH₂O	methanol water dimer	ch3ohh2o
489	H₂OCH₃OH	water methanol dimer	h2och3oh
490	ZnF₂	Zinc difluoride	znf2
491	FCN	Cyanogen fluoride	fcn
492	ClCN	chlorocyanogen	clcn
493	BeF₂	Beryllium fluoride	bef2
494	MgF₂	Magnesium fluoride	mgf2
495	BeCl₂	Beryllium chloride	becl2
496	MgCl₂	Magnesium dichloride	mgcl2
497	CaCl₂	Calcium Chloride	cacl2
498	ZnCl₂	Zinc dichloride	zncl2
499	CaF₂	Calcium difluoride	caf2
500	BrNO	Nitrosyl bromide	brno
501	INO	Nitrosyl iodide	ino
502	CF₂^-	Difluoromethylene anion	cf2-
503	CF₂⁺	Difluoromethylene cation	cf2+
504	CCl₂	dichloromethylene	ccl2
505	CCl₂^-	dichloromethylene anion	ccl2-
506	CCl₂⁺	dichloromethylene cation	ccl2+
507	SiCl₂	Dichlorosilylene	sicl2
508	GeF₂	Germanium difluoride	gef2
509	FOO	Dioxygen monofluoride radical	foo
510	ClOO	chloroperoxy radical	cloo
511	ClOO⁺	chloroperoxy cation	cloo+
512	OClO⁺	Chlorine dioxide cation	oclo+
513	ClS₂	Sulfur chloride	cls2
514	NF₂	Difluoroamino radical	nf2
515	NF₂⁺	Difluoroamino cation	nf2+
516	F₂O	Difluorine monoxide	f2o
517	SF₂^-	sulfur difluoride anion	sf2-
518	SF₂⁺	sulfur difluoride cation	sf2+
519	Cl₂O	Dichlorine monoxide	cl2o
520	SCl₂	Sulfur dichloride	scl2
521	BrOCl	Bromine hypochlorite	brocl
522	BrOBr	Bromine oxide	brobr
523	F₃^-	trifluoride anion	f3-
524	Cl₃^-	trichloride anion	cl3-
525	I₃^-	triiodide	i3-
526	HCCF⁺	fluoroacetylene cation	hccf+
527	HFCO	formyl fluoride	hfco
528	COHCl	Formyl chloride	cohcl
529	COHBr	Formyl bromide	cohbr
530	BHF₂	Difluoroborane	bhf2
531	BHCl₂	Borane, dichloro-	bhcl2
532	HOClO	Chlorous acid	hoclo
533	CH₂FCl	fluorochloromethane	ch2fcl
534	CH₂ClI	chloroiodomethane	ch2cli
535	CH₂BrI	bromoiodomethane	ch2bri
536	CH₂CHF⁺	fluoroethene cation	ch2chf+
537	C₂H₃Cl	Ethene, chloro-	ch2chcl
538	C₂H₃Br	vinyl bromide	c2h3br
539	C₂H₃I	Vinyl iodide	c2h3i
540	CH₃OCl	methyl hypochlorite	ch3ocl
541	C₂H₅F	fluoroethane	c2h5f
542	CH₃CH₂Cl	Ethyl chloride	c2h5cl
543	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
544	KrF₂	Krypton difluoride	krf2
545	XeF₂	Xenon difluoride	xef2
546	C₄⁺	Carbon tetramer cation	c4+
547	C₂H₃CCH	1-Buten-3-yne	c2h3cch
548	C₄H₄	cyclobutadiene	cbd
549	H₂CCCCH₂	Butatriene	h2cccch2
550	C₄H₆	Cyclobutene	c822355
551	C₄H₆	Methylenecyclopropane	c6142730
552	CH₂CCHCH₃	1,2-Butadiene	butad12
553	CH₂CHCHCH₂	1,3-Butadiene	c106990
554	CH₃CCCH₃	2-Butyne	c503173
555	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
556	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
557	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
558	B(CH₃)₃	trimethylborane	bme3
559	Al(CH₃)₃	trimethyl aluminum	tma
560	C(CH₃)₃	Tert-butyl radical	tbutyl
561	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
562	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
563	CH₃CH(CH₃)CH₃	Isobutane	isobutane
564	SiH(CH₃)₃	trimethylsilane	trimsi
565	C₂N₂⁺	Cyanogen cation	c2n2+
566	P₄	Phosphorus tetramer	p4
567	HCCCN	Cyanoacetylene	hcccn
568	C₃H₃N	acrylonitrile	ch2chcn
569	CH₅N₃	Guanidine	guanidine
570	CH₆N₃⁺	guanidinium	ch6n3+
571	C₃H₇N	Cyclopropylamine	cpram
572	C₃H₇N	Azetidine	azet
573	C₂H₈N₂	Ethylenediamine	ethdiam
574	CH₃NHNHCH₃	dimethyl hydrazine	dmh
575	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
576	N(CH₃)₃	Trimethylamine	trimeam
577	As(CH₃)₃	trimethyl arsine	tmas
578	Li₂O₂	dilithium dioxide	li2o2
579	Na₂O₂	disodium dioxide	na2o2
580	B₂O₂	Diboron dioxide	b2o2
581	CO₃	Carbon trioxide	co3
582	CO₃^--	carbonate	co3--
583	NO₃	Nitrogen trioxide	no3
584	NO₃⁺	nitrogen trioxide cation	no3+
585	SO₃^-	Sulfur trioxide anion	so3-
586	SO₃⁺	Sulfur trioxide cation	so3+
587	SeO₃	selenium trioxide	seo3
588	TeO₃	Tellurium trioxide	teo3
589	HCO₃^-	bicarbonate anion	hco3-
590	HSO₃	Hydroxysulfonyl radical	hso3
591	C₂H₂CO	cyclopropenone	c2h2co
592	HCCCHO	2-propynal	hcccho
593	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
594	H₂CO₃	Carbonic acid	h2co3
595	H₂CS₃	thiocarbonic acid	h2cs3
596	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
597	CH₃COO^-	acetate anion	ch3coo-
598	CH₃ONO	Methyl nitrite	ch3ono
599	H₃BO₃	Boric acid	h3bo3
600	H₃CO₃⁺	carbonic acid, protonated	h3co3+
601	C₃H₄O	2-Propyn-1-ol	c107197
602	C₃H₄O	allenol	c9000071
603	C₃H₄O	Cyclopropanone	cpone
604	C₃H₄O	Methylketene	c6004440
605	NH₂CONH₂⁺	Urea cation	urea+
606	NH₂CSNH₂	Thiourea	thiourea
607	C₂H₄O₂	1,3-dioxetane	c2h4o2
608	CH₃COOH	Acetic acid	ch3cooh
609	CH₃OCHO	methyl formate	ch3ocho
610	CHOCH₂OH	hydroxy acetaldehyde	haa
611	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
612	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
613	HCOOHH₂O	Formic acid water dimer	hcoohh2o
614	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
615	CH₃CONH₂	Acetamide	acetamide
616	C₂H₅OO	ethylperoxy radical	c2h5oo
617	C₃H₆O	Propylene oxide	prox
618	CH₃COCH₃^-	acetone anion	ch3coch3-
619	C₃H₆S	Thietane	thietane
620	C₃H₆S	Thiirane, methyl-	methiirane
621	CH₃CSCH₃	Thioacetone	ch3csch3
622	C₂H₆O₂	1,2-Ethanediol	ethdiol
623	CH₃OOCH₃	dimethylperoxide	dmp
624	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
625	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
626	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
627	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
628	C₃H₇SH	1-Propanethiol	prsh
629	CH₃CHSHCH₃	2-Propanethiol	isoprsh
630	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
631	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
632	Na₂F₂	Sodium Fluoride Dimer	na2f2
633	Na₂Cl₂	Disodium dichloride	na2cl2
634	C₂F₂	difluoroacetylene	c2f2
635	C₂Cl₂	dichloroacetylene	c2cl2
636	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
637	ClNO₂	Nitryl chloride	clno2
638	BrONO	Bromine nitrite	brono
639	N₂F₂	(Z)-Difluorodiazene	n2f2_z
640	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
641	COFCl	Carbonic chloride fluoride	cofcl
642	CCl₂O	Phosgene	cl2co
643	Cl₂CS	Thiophosgene	cl2cs
644	COBr₂	Carbonic dibromide	cobr2
645	BF₃	Borane, trifluoro-	bf3
646	BF₃^-	Borane, trifluoro- anion	bf3-
647	AlF₃	Aluminum trifluoride	alf3
648	AlF₂Cl	Aluminum chloride difluoride	alclf2
649	AlFCl₂	Aluminum dichloride fluoride	alcl2f
650	AlCl₃	Aluminum trichloride	alcl3
651	BBr₃	Boron tribromide	bbr3
652	AlBr₃	Aluminum Bromide	albr3
653	ClO₃	Chlorine trioxide	clo3
654	ClO₃^-	chlorate anion	clo3-
655	BrO₃^-	Bromate anion	bro3-
656	CF₃	Trifluoromethyl radical	cf3
657	CCl₃	Trichloromethyl radical	ccl3
658	CCl₃^-	Trichloromethyl anion	ccl3-
659	CCl₃⁺	Trichloromethyl cation	ccl3+
660	SiCl₃	trichlorosilyl radical	sicl3
661	SiCl₃⁺	trichlorosilyl cation	sicl3+
662	FOOF	Perfluoroperoxide	foof
663	F₂SO	Thionyl Fluoride	f2so
664	FSSF	Difluorodisulfane	fssf
665	S₂F₂	Thio-thionyl fluoride	s2f2
666	SOCl₂	thionyl chloride	socl2
667	SeOCl₂	selenium oxychloride	seocl2
668	NF₃^-	Nitrogen trifluoride anion	nf3-
669	NF₃⁺	Nitrogen trifluoride cation	nf3+
670	PF₃	Phosphorus trifluoride	pf3
671	AsF₃	Arsenic trifluoride	asf3
672	PCl₃	Phosphorus trichloride	pcl3
673	SbF₃	Antimony Trifluoride	sbf3
674	SbCl₃	Antimony Trichloride	sbcl3
675	PBr₃	Phosphorus tribromide	pbr3
676	AsBr₃	Arsenic tribromide	asbr3
677	ClSSCl	Disulfur dichloride	s2cl2
678	SF₃	Sulfur trifluoride	sf3
679	BrF₃	Bromine trifluoride	brf3
680	IF₃	iodone trifluoride	if3
681	CHF₂Cl	difluorochloromethane	chf2cl
682	CHFCl₂	fluorodichloromethane	chfcl2
683	CDCl₃	trichloromethane-d	cdcl3
684	CHCl₃	Chloroform	chcl3
685	SiHCl₃	Trichlorosilane	sihcl3
686	CHF₂I	difluoroiodomethane	chf2i
687	CHFClI	fluorochloroiodomethane	chfcli
688	CHCl₂I	dichloroiodomethane	chcl2i
689	CHClBr₂	Methane, dibromochloro-	chclbr2
690	CHBr₃	bromoform	chbr3
691	CHI₃	Iodoform	chi3
692	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
693	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
694	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
695	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
696	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
697	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
698	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
699	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
700	CH₃COF	Acetyl fluoride	ch3cof
701	CH₃COCl	Acetyl Chloride	ch3cocl
702	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
703	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
704	CH₂CFCH₃	2-fluoropropene	2fpro
705	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
706	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
707	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
708	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
709	CH₃CH₂CH₂Br	n-propyl bromide	prbr
710	CH₃CHBrCH₃	i-propyl bromide	iprbr
711	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
712	C₅H₅	cyclopentadienyl radical	c5h5
713	C₅H₅^-	cylopentadienyl anion	c5h5-
714	C₅H₆	1,3-Cyclopentadiene	c542927
715	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
716	C₅H₆	3-Penten-1-yne, (E)-	c2004695
717	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
718	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
719	C₅H₆	Cyclopropylacetylene	c6746947
720	C₅H₇	1,3-pentadienyl radical	pdyl
721	C₅H₇	cyclopentenyl radical	cpyl
722	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
723	C₅H₈	1,2-Pentadiene	c591957
724	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
725	C₅H₈	1,3-Pentadiene, (E)-	c2004708
726	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
727	C₅H₈	1,4-Pentadiene	c591935
728	C₅H₈	1-pentyne	a1pentyne
729	C₅H₈	2,3-Pentadiene	c591968
730	C₅H₈	Cyclobutane, methylene-	c1120565
731	C₅H₈	Cyclopentene	c142290
732	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
733	C₅H₁₀	1-Butene, 2-methyl-	c563462
734	C₅H₁₀	2-Butene, 2-methyl-	c513359
735	C₅H₁₀	2-Pentene, (E)-	c646048
736	C₅H₁₀	2-Pentene, (Z)-	c627203
737	C₅H₁₀	Cyclopentane	c287923
738	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
739	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
740	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
741	C₅H₁₂	Butane, 2-methyl-	buta2
742	C₅H₁₂	Pentane	pentane
743	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
744	Si(CH₃)₄	tetramethylsilane	tms
745	N₂O₃	Dinitrogen trioxide	n2o3
746	C₃H₂N₂	Malononitrile	c3h2n2
747	C₂H₃N₃	1H-1,2,4-Triazole	c288880
748	C₃H₄N₂	1H-Pyrazole	1hpyraz
749	C₄H₅N	(E)-2-Butenenitrile	c627269
750	C₄H₅N	(Z)-2-Butenenitrile	c1190767
751	C₄H₅N	2H-pyrrole	pyrrole2
752	C₄H₅N	3H-pyrrole	pyrrole3
753	C₄H₅N	Cyclopropanecarbonitrile	c5500210
754	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
755	C₃H₆N₂	3-Aminopropionitrile	c151188
756	C₅H₈	Bicyclo[2.1.0]pentane	c185944
757	C₅H₈	Spiropentane	c157404
758	C₄H₉N	Cyclobutylamine	cbam
759	C₄H₉N	Pyrrolidine	pyrrolidine
760	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
761	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
762	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
763	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
764	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
765	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
766	C₃O₂⁺	Carbon suboxide cation	c3o2+
767	CaCO₃	Calcium Carbonate	caco3
768	ONONO	Nitrosyl nitrite	onono
769	PO₄^---	phosphate	po4---
770	SO₄^--	sulfate	so4--
771	HOONO₂	peroxy nitric acid	hoono2
772	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
773	C₃H₂O₂	Propiolic acid	c3h2o2
774	CHOCOOH	oxo acetic acid	oaa
775	H₂SO₄	Sulfuric acid	h2so4
776	H₂SeO₄	Selenic acid	h2seo4
777	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
778	CH₃NO₃	Methyl nitrate	ch3no3
779	H₃PO₄	Phosphoric Acid	h3po4
780	C₄H₄O	Furan	furan
781	C₄H₄O⁺	Furan cation	furan+
782	C₄H₄S	Thiophene	furans
783	C₃H₄O₂	β–Propiolactone	beta
784	C₃H₄O₂	2-Propenoic acid	propenoic2
785	C₃H₄O₂	Methyl glyoxal	megly
786	C₃H₄O₂	propanedial	propanedial
787	C₃H₄O₂	propenalol	propenalol
788	HOCHCCHOH	allenediol	aldiol
789	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
790	C₂H₄O₃	trioxolane124	triox
791	HOCH₂COOH	Hydroxyacetic acid	hac
792	CH₂CHCONH₂	Acrylamide	c79061
793	CH₅N₃S	Hydrazinecarbothioamide	c79196
794	H₂NCH₂COOH	Glycine	glycine
795	C₄H₆O	cis-2-butenal	butenal2c
796	C₄H₆O	Cyclobutanone	cbutone
797	C₄H₆O	Furan, 2,3-dihydro-	furan23h
798	C₄H₆O	Furan, 2,5-dihydro-	furan25h
799	CH₂CHOCHCH₂	Vinyl ether	vinylether
800	CHOCHCHCH₃	2-Butenal	butenal2
801	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
802	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
803	C₂H₆N₂O	Urea, methyl-	c598505
804	C₃H₆O₂	1,3-Dioxolane	dioxolane
805	CH₃COOCH₃	methyl acetate	aame
806	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
807	C₃H₇NO	dimethylformamide	dmf
808	C₃H₇NO	Propanamide	propanam
809	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
810	C₄H₈O	Cyclobutanol	c2919235
811	C₄H₈O	Furan, tetrahydro-	thf
812	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
813	CH₃COCH₂CH₃	2-Butanone	buta2one
814	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
815	CHOCH₂CH₂CH₃	Butanal	butanal
816	C₃H₈O₂	1,3-Propanediol	c504632
817	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
818	C₃H₈O₂	Methane, dimethoxy-	c109875
819	C₃H₈O₂	Propylene glycol	c57556
820	C₃H₈S₂	1,3-Propanedithiol	c109808
821	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
822	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
823	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
824	C₄H₁₀O	Propane, 2-methoxy-	c598538
825	C₄H₁₀O⁺	1-Butanol cation	butanol1+
826	C₂H₅SC₂H₅	Diethyl sulfide	etset
827	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
828	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
829	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
830	FNO₃	Fluorine nitrate	fno3
831	ClONO₂	Chlorine nitrate	clono2
832	TiCl₄	Titanium tetrachloride	ticl4
833	ClO₄^-	perchlorate anion	clo4-
834	BF₄^-	tetrafluoroboron anion	bf4-
835	ClFO₃	Perchloryl fluoride	clfo3
836	SO₂F₂	Sulfuryl fluoride	so2f2
837	SO₂Cl₂	Sulfuryl chloride	so2cl2
838	F₃NO	Nitrogen trifluoride oxide	f3no
839	F₃PO	Phosphoryl fluoride	pf3o
840	Cl₃PO	Phosphoryl chloride	pcl3o
841	CF₄	Carbon tetrafluoride	cf4
842	SiF₄	Silicon tetrafluoride	sif4
843	CFCl₃	Trichloromonofluoromethane	cfcl3
844	CCl₄⁺	Carbon tetrachloride cation	ccl4+
845	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
846	SiCl₄	Silane, tetrachloro-	sicl4
847	CF₃I	trifluoroiodomethane	cf3i
848	CBrCl₃	Methane, bromotrichloro-	cbrcl3
849	GeCl₄	Germanium Tetrachloride	gecl4
850	CFClBrI	fluorochlorobromoiodomethane	cfclbri
851	CF₂I₂	difluorodiiodomethane	cf2i2
852	CCl₂I₂	dichlorodiiodomethane	ccl2i2
853	CBr₃I	tribromoiododmethane	cbr3i
854	CI₄	tetraiodomethane	ci4
855	SiI₄	silicon tetraiodide	sii4
856	C₂HF₃	Trifluoroethylene	c2hf3
857	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
858	CHClCCl₂	Trichloroethylene	chclccl2
859	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
860	HClO₄	perchloric acid	hclo4
861	HSO₃F	Fluorosulfonic acid	hso3f
862	CF₃OH	trifluoromethanol	cf3oh
863	CHClCCHCl	1,3-dichloroallene	chclcchcl
864	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
865	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
866	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
867	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
868	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
869	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
870	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
871	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
872	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
873	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
874	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
875	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
876	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
877	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
878	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
879	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
880	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
881	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
882	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
883	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
884	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
885	C₄H₉F	1-fluorobutane	butaf1
886	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
887	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
888	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
889	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
890	XeF₄	Xenon tetrafluoride	xef4
891	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
892	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
893	C₆H₄	Benzyne	benzyne
894	C₆H₅	phenyl	phenyl
895	C₆H₅^-	phenyl anion	phenyl-
896	C₆H₆	2,4-Hexadiyne	hexadiyne
897	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
898	C₆H₆⁺	Benzene cation	c6h6+
899	C₆H₈	(E)-hexa-1,3,5-triene	c821078
900	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
901	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
902	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
903	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
904	C₆H₈	3-Methylenecyclopentene	c930267
905	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
906	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
907	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
908	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
909	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
910	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
911	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
912	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
913	C₆H₁₀	1-Hexyne	hexyne1
914	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
915	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
916	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
917	C₆H₁₀	2-Hexyne	c764352
918	C₆H₁₀	cyclohexene	cyclohexene
919	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
920	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
921	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
922	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
923	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
924	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
925	C₆H₁₂	(E)-2-Hexene	e2hexene
926	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
927	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
928	C₆H₁₂	(Z)-hex-2-ene	z2hexene
929	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
930	C₆H₁₂	3-methylenepentane	c760214
931	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
932	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
933	C₆H₁₂	Cyclohexane	cyclohexane
934	C₆H₁₂	Cyclopentane, methyl-	c96377
935	C₆H₁₂	Ethylcyclobutane	c4806615
936	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
937	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
938	C₆H₁₄	Hexane	hexane
939	C₆H₁₄	Pentane, 2-methyl-	penta2
940	C₆H₁₄	Pentane, 3-methyl-	penta3
941	C₄N₂	2-Butynedinitrile	c4n2
942	C₂H₂N₄	sym-tetrazine	ttz
943	C₃H₃N₃	1,3,5-Triazine	triazine135
944	CH₃N₅	5-Aminotetrazole	c4418615
945	C₄H₄N₂	1,3-Diazine	diazine13
946	C₄H₄N₂	Pyrazine	pyrazine
947	C₄H₄N₂	Pyridazine	pyridazine
948	C₄H₄N₂	Succinonitrile	c110612
949	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
950	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
951	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
952	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
953	C₅H₅N	E-2,4-pentadienenitrile	bdcn
954	C₅H₅N	Pyridine	pyridine
955	B₃N₃H₆	borazine	borazine
956	C₆H₆	Fulvene	fulvene
957	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
958	C₅H₇N	(E)-2-Pentenenitrile	c26294984
959	C₅H₇N	(E)-3-Pentenenitrile	c16529661
960	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
961	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
962	C₅H₇N	Cyclobutanecarbonitrile	c4426113
963	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
964	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
965	C₅H₉N	Pentanenitrile	c110598
966	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
967	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
968	C₅H₁₁N	Cyclopentanamine	cypentam
969	C₅H₁₁N	Piperidine	piper
970	C₄H₁₂N₂	1,2-Butanediamine	c4426486
971	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
972	Li₂CO₃	Lithium Carbonate	li2co3
973	Na₂CO₃	Sodium Carbonate	na2co3
974	C₂O₄^--	oxalate anion	c2o4
975	N₂O₄	Dinitrogen tetroxide	n2o4
976	C₂H₃NO₃	Oxamic acid	oxamic
977	C₄H₄O₂	2(5H)-Furanone	furanone
978	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
979	C₂H₄N₂O₂	Oxalamide	oxalamide
980	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
981	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
982	C₄H₅NO	3-Methylisoxazole	isox3m
983	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
984	C₄H₅NS	4-Methylthiazole	c693958
985	C₅H₆O	2-methylfuran	furan2m
986	C₅H₆O	3-Methylfuran	furan3m
987	C₅H₆S	Thiophene, 2-methyl-	c554143
988	C₅H₆S	Thiophene, 3-methyl-	c616444
989	C₄H₆O₂	2,3-Butanedione	c431038
990	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
991	C₄H₆O₂	Crotonic Acid	crot
992	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
993	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
994	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
995	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
996	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
997	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
998	C₄H₆OS	Vinyl sulfoxide	c1115157
999	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1000	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1001	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1002	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1003	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1004	C₄H₇NO	2-Pyrrolidinone	c616455
1005	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1006	C₄H₇NO	Methacrylamide	c79390
1007	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1008	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1009	C₃H₇ONO	Propyl nitrite	prono
1010	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1011	CH₃CH(NH₂)COOH	Alanine	alanine
1012	CH₃NHCH₂COOH	Sarcosine	sarcosine
1013	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1014	NH₂COOC₂H₅	Urethane	urethane
1015	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1016	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1017	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1018	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1019	C₄H₈O₂	1,3-Dioxane	dioxan13
1020	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1021	C₄H₈O₂	1,4-Dioxane	dioxan14
1022	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1023	C₄H₈OS	s-Ethyl thioacetate	c625605
1024	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1025	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1026	C₄H₉NO	Butanamide	c541355
1027	C₄H₉NO	Propanamide, 2-methyl-	c563837
1028	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1029	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1030	C₅H₁₀O	2-Pentanone	mpk
1031	C₅H₁₀O	Cyclopentanol	c96413
1032	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1033	C₅H₁₀O	Pentanal	pal
1034	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1035	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1036	C₅H₁₀S	Cyclopentanethiol	c1679078
1037	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1038	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1039	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1040	C₄H₁₀O₂	1,3-Butanediol	budiol13
1041	C₄H₁₀O₂	1,4-Butanediol	budiol14
1042	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1043	C₄H₁₀OS	Diethyl sulfoxide	c70291
1044	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1045	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1046	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1047	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1048	C₅H₁₂O	1-Pentanol	pentanol1
1049	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1050	C₅H₁₂O	2-Pentanol	peol2
1051	C₅H₁₂O	3-Pentanol	pentan3ol
1052	C₅H₁₂O	Butane, 1-methoxy-	meobu
1053	C₅H₁₂O	Propane, 1-ethoxy-	proet
1054	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1055	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1056	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1057	C₅H₁₂S	1-Pentanethiol	c110667
1058	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1059	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1060	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1061	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1062	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1063	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1064	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1065	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1066	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1067	B₂F₄	Diboron tetrafluoride	b2f4
1068	C₂F₄	Tetrafluoroethylene	c2f4
1069	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1070	C₂FCl₃	fluorotrichloroethene	c2fcl3
1071	C₂Cl₄	Tetrachloroethylene	c2cl4
1072	AsF₅	Arsenic pentafluoride	asf5
1073	PCl₅	Phosphorus pentachloride	pcl5
1074	SF₅	Sulfur pentafluoride	sf5
1075	SbCl₅	Antimony pentachloride	sbcl5
1076	BrF₅	bromine pentafluoride	brf5
1077	ClF₅	chlorinepentafluoride	clf5
1078	CF₃CHO	trifluoroacetaldehyde	cf3cho
1079	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1080	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1081	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1082	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1083	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1084	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1085	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1086	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1087	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1088	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1089	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1090	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1091	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1092	C₆H₅CH₂	benzyl radical	benzyl
1093	C₆H₅CH₃	toluene	toluene
1094	C₇H₈	cycloheptatriene	cht
1095	C₇H₈	Norbornadiene	norbor
1096	C₇H₈	Quadricyclane	qucy
1097	C₇H₁₂	Norbornane	nor
1098	C₇H₁₄	cycloheptane	c7h14
1099	C₇H₁₆	2-methylhexane	2mhex
1100	C₇H₁₆	3-methylhexane	hex3m
1101	C₇H₁₆	heptane	heptane
1102	C₆H₇N	2-Methylpyridine	mp
1103	C₆H₅NH₂	aniline	aniline
1104	C₆H₁₃N	2-Methylpiperidine	pip2m
1105	C₆H₁₃N	cyclohexanamine	cham
1106	C₆H₁₅N	triethylamine	tea
1107	N₂O₅	Dinitrogen pentoxide	n2o5
1108	C₄H₂O₃	Maleic Anhydride	malan
1109	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1110	C₆H₅O	phenoxy radical	phenoxy
1111	C₅H₅NO	2(1H)-Pyridinone	c72762006
1112	C₅H₅NO	2(3H)-Pyridinone	c9000048
1113	C₅H₅NO	2(5H)-Pyridinone	c9000037
1114	C₅H₅NO	2-Pyridinol	c109104
1115	C₅H₅NO	3(2H)-Pyridinone	c9000004
1116	C₅H₅NO	3(4H)-Pyridinone	c9000026
1117	C₅H₅NO	3(6H)-Pyridinone	c9000015
1118	C₅H₅NO	3-Pyridinol	c109002
1119	C₅H₅NO	4(1H)-Pryidinone	c9000060
1120	C₅H₅NO	4(3H)-Pryidinone	c9000059
1121	C₅H₅NO	4-Pyridinol	c626642
1122	C₆H₅OH	phenol	phenol
1123	C₆H₆O	2,4-Cyclohexadienone	c24599573
1124	C₆H₅SH	Benzenethiol	phsh
1125	C₄H₈O₂S	Sulfolane	sulfolane
1126	CH(C₂H₃)₃	trivinyl methane	tvm
1127	C₆H₁₀O	cyclohexanone	chexo
1128	C₆H₁₂O	hexanal	c6h12o
1129	C₃H₇OC₃H₇	di-n-propyl ether	propr
1130	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1131	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1132	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1133	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1134	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1135	C₆H₅F	Fluorobenzene	bzf
1136	C₆H₅Cl	chlorobenzene	bzcl
1137	C₆H₅Br	bromobenzene	bzbr
1138	C₆H₅CCH	phenylacetylene	phac
1139	C₈H₆	benzocyclobutadiene	bcbd
1140	C₈H₆	Pentalene	pentalene
1141	C₆H₅CHCH₂	Styrene	styrene
1142	C₈H₈	cyclooctatetraene	cot
1143	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1144	CH₃C₆H₄CH₃	meta-xylene	mxylene
1145	CH₃C₆H₄CH₃	paraxylene	pxylene
1146	C₈H₁₈	Octane	c8h18
1147	C₆H₅CN	phenyl cyanide	phcn
1148	C₄O₄^--	squarate dianion	c4o4--
1149	S₈	Octasulfur	s8
1150	C₆H₄O₂	parabenzoquinone	pbq
1151	C₄H₄N₂O₂	Uracil	uracil
1152	C₆H₅OCH₃	Anisole	anisole
1153	C₆H₁₂O₂	Methyl pivalate	c598981
1154	C₆H₁₂O₂	Hexanoic acid	hexa
1155	C₄F₄	tetrafluorcyclobutadiene	c4f4
1156	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1157	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1158	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1159	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1160	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1161	C₂F₆	hexafluoroethane	c2f6
1162	IF₇	Iodine heptafluoride	if7
1163	C₆H₄F₂	metadifluorobenzene	mdfb
1164	C₆H₄F₂	orthodifluorobenzene	odfb
1165	C₉H₈	Indene	indene
1166	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1167	C₉H₁₂	n-propyl benzene	prbz
1168	C₅H₄N₄	purine	purine
1169	C₈H₇N	Indole	indole
1170	C₆H₅NO₂	Nitrobenzene	c6h5no2
1171	C₆H₅COOH	benzoic acid	benzo
1172	CH₃COC₆H₅	acetophenone	acph
1173	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1174	C₁₀H₁₆	adamantane	adamantane
1175	C₆N₄	Tetracyanoethylene	tcne
1176	C₆N₄^-	tetracyanoethylene anion	tcne-
1177	C₄F₆	perfluorobutadiene	c4f6
1178	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1179	C₃F₈	perfluoropropane	c3f8
1180	Fe(CO)₅	Iron pentacarbonyl	ipc
1181	Fe(C₅H₅)₂	ferrocene	fecp2
1182	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1183	C₁₂H₈	Acenaphthylene	acenaph
1184	C₁₂H₁₀	biphenyl	biphenyl
1185	C₁₂H₁₀	Heptalene	heptalene
1186	C₆F₆	hexafluorobenzene	c6f6
1187	C₁₄H₁₀	Anthracene	anth
1188	C₁₄H₁₀	Phenanthrene	phenanthrene
1189	C₁₆H₁₀	Pyrene	pyrene
1190	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