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

List of which calculations are completed at TPSSh /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 anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	NaH	sodium hydride	¹Σ	C_∞v
15	KH	Potassium hydride	¹Σ	C_∞v
16	BeH	beryllium monohydride	²Σ	C_∞v
17	MgH	magnesium monohydride	²Σ	C_∞v
18	CaH	Calcium monohydride	²Σ	C_∞v
19	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
20	TiH	Titanium monohydride	⁴Φ	C_∞v
21	ZnH⁺	Zinc, protonated
22	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	Al	Aluminum atom	²P	K_h
26	Al^-	Aluminum atom anion	³P	K_h
27	Al⁺	Aluminum atom cation	¹S	K_h
28	Sc	Scandium atom	²D	K_h
29	Sc⁺	Scandium cation	³D	K_h
30	Ga	Gallium atom	²P
31	Ga^-	Gallium atom anion	³P	O_h
32	Ga⁺	Gallium atom cation	¹S
33	BH	Boron monohydride	¹Σ	C_∞v
34	BH	Boron monohydride	³Π	C_∞v
35	ScH	Scandium monohydride	¹Σ	C_∞v
36	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
37	GaH	Gallium monohydride	¹Σ	C_∞v
38	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
39	BH₂^-	boron dihydride anion	¹A₁	C_2v
40	BH₃	boron trihydride	¹A₁^'	D_3h
41	BH₃⁺	boron trihydride cation	²B₂	C_2v
42	BH₃⁺	boron trihydride cation		C_2v
43	AlH₃	aluminum trihydride	¹A₁^'	D_3h
44	AlH₃^-	aluminum trihydride anion		C_3v
45	ScH₃	Scandium trihydride	¹A₁^'	D_3h
46	ScH₃	Scandium trihydride	¹A₁	C_3v
47	GaH₃	Gallium trihydride	¹A₁^'	D_3h
48	BH₄	borohydride	²B₂	C_2v
49	BH₄^-	borohydride anion	¹A₁	T_d
50	C	Carbon atom	³P₀	K_h
51	C^-	Carbon atom anion	²D	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	SiH₂	silicon dihydride	¹A₁	C_2v
68	SiH₂	silicon dihydride	³B₁	C_2v
69	GeH₂	germylene	¹A₁	C_2v
70	CH₃	Methyl radical	²A₁	D_3h
71	CH₃^-	methyl anion	¹A₁	C_3v
72	CH₃⁺	methyl cation	¹A₁^'	D_3h
73	SiH₃	Silyl radical	²A₁	C_3v
74	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
75	GeH₃	Germyl radical	²A₁	C_3v
76	GeH₃⁺	germyl cation	¹A₁^'	D_3h
77	CH₄	Methane	¹A₁	T_d
78	CH₄^-	Methane anion	²A₁	T_d
79	SiH₂D₂	silane-d2
80	SiH₄	Silane	¹A₁	T_d
81	GeH₄	Germane	¹A₁	T_d
82	SiH₅⁺	Silane, protonated
83	N	Nitrogen atom	⁴S	K_h
84	P	Phosphorus atom	⁴S	K_h
85	V	Vanadium atom	⁴F	K_h
86	V⁺	Vanadium atom cation	⁵D	K_h
87	As	Arsenic atomic	⁴S	K_h
88	As^-	Arsenic anion	³P	K_h
89	As⁺	Arsenic cation	³P	K_h
90	PH	phosphorus monohydride	³Σ^-	C_∞v
91	AsH	Arsenic monohydride	³Σ	C_∞v
92	NH₂	Amino radical	²B₁	C_2v
93	NH₂⁺	Amino cation	³B₁	C_2v
94	NH₂⁺	Amino cation	¹A₁	C_2v
95	NH₃	Ammonia	¹A₁	C_3v
96	NH₃^-	Ammonia anion	²A₁	C_3v
97	NH₃⁺	ammonia cation	²A₂^"	D_3h
98	PH₃	Phosphine	¹A₁	C_3v
99	PH₃⁺	Phosphine cation	²A₁	C_3v
100	AsH₃	Arsine	¹A₁	C_3v
101	AsH₃⁺	Arsine cation	²A₁	C_3v
102	AsH₄⁺	Arsonium
103	NH₄	Ammonium radical
104	NH₄⁺	ammonium cation	¹A₁	T_d
105	PH₄	Phosphoranyl radical
106	PH₄⁺	phosphonium cation
107	O	Oxygen atom	³S	K_h
108	S	Sulfur atom	³P	K_h
109	S	Sulfur atom
110	S^-	Sulfur atom anion	²P	K_h
111	S⁺	Sulfur atom cation	⁴S	K_h
112	Se	Selenium atom	³P	K_h
113	Se^-	Selenium atom anion	²P	K_h
114	Se⁺	Selenium atom cation	⁴S	K_h
115	OH	Hydroxyl radical	²Π	C_∞v
116	OH^-	hydroxide anion	¹Σ	C_∞v
117	OH⁺	hydoxyl cation	³Σ	C_∞v
118	HS	Mercapto radical	²Π	C_∞v
119	HS^-	mercapto anion	¹Σ	C_∞v
120	HS⁺	sulfur monohydride cation	³Σ	C_∞v
121	CrH	Chromium hydride	⁶Σ	C_∞v
122	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
123	HSe	Selenium monohydride	²Π	C_∞v
124	HSe^-	selenium monohydride anion	¹Σ	C_∞v
125	HSe⁺	selenium monohydride cation	³Σ	C_∞v
126	H₂O	Water	¹A₁	C_2v
127	H₂O^-	water anion	²A₁	C_2v
128	H₂O^-	water anion	²A^'	C_s
129	H₂O⁺	water cation	²B₁	C_2v
130	HDO	Water-d1	¹A₁	C_2v
131	H₂S	Hydrogen sulfide	¹A₁	C_2v
132	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
133	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
134	H₂Se	Hydrogen selenide	¹A₁	C_2v
135	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
136	H₃O⁺	hydronium cation	¹A₁	C_3v
137	H₃S⁺	Sulfonium cation	¹A₁	C_3v
138	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
139	F	Fluorine atom	²P	K_h
140	F^-	Fluorine atom anion	¹S	K_h
141	F⁺	Fluorine atom cation	³S	K_h
142	F⁺	Fluorine atom cation	¹D	K_h
143	Cl	Chlorine atom	²P	K_h
144	Cl^-	Chlorine atom anion	¹S	K_h
145	Cl⁺	Chlorine atom cation	³P	K_h
146	Cl⁺	Chlorine atom cation	¹D	K_h
147	Br	Bromine atom	²P	K_h
148	Br^-	Bromine atom anion	¹S	K_h
149	Br⁺	Bromine atom cation	³P	K_h
150	HF	Hydrogen fluoride	¹Σ	C_∞v
151	HF^-	hydrogen fluoride anion	²Σ	C_∞v
152	HF⁺	hydrogen fluoride cation	²Π	C_∞v
153	HCl	Hydrogen chloride	¹Σ	C_∞v
154	HCl^-	hydrogen chloride anion	²Σ	C_∞v
155	HCl⁺	hydrogen chloride cation	²Π	C_∞v
156	HBr	hydrogen bromide	¹Σ	C_∞v
157	HBr^-	hydrogen bromide anion	²Σ	C_∞v
158	HBr⁺	hydrogen bromide cation	²Π	C_∞v
159	HI⁺	Hydrogen iodide cation
160	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
161	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
162	H₂I⁺	Iodonium
163	Ne	Neon atom	¹S	K_h
164	Ne	Neon atom
165	Kr	Krypton atom	¹S	K_h
166	Kr⁺	Krypton cation	²P	K_h
167	HeLi⁺	Helium Lithium cation
168	NeH	neon hydrogen	²Σ	C_∞v
169	ArH⁺	Argon hydride cation	¹Σ	C_∞v
170	KrH⁺	Protonated Krypton	¹Σ	C_∞v
171	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
172	NaLi	lithium sodium	¹Σ	C_∞v
173	Na₂	Sodium diatomic	¹Σ_g	D_∞h
174	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
175	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
176	NaK⁺	Sodium Potassium diatomic cation		1
177	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
178	Be₂	Beryllium diatomic	³Π_g	D_∞h
179	BeMg	Beryllium Magnesium	¹Σ	C_∞v
180	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
181	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
182	LiB	Lithium boride	³Π	C_∞v
183	LiAl	Lithium Aluminum
184	NaAl	Sodium aluminum	¹Σ	C_∞v
185	BeB	Beryllium monoboride	²Π	C_∞v
186	B₂	Boron diatomic	³Σ_g	D_∞h
187	B₂	Boron diatomic	¹Σ_g	D_∞h
188	B₂	Boron diatomic	⁵Σ_u	D_∞h
189	B₂⁺	Boron diatomic cation	²Π	D_∞h
190	BAl	Boron Aluminum	³Σ	C_∞v
191	BGa	Boron Gallium	³Σ	C_∞v
192	AlGa	Aluminum Gallium	³Σ	C_∞v
193	AlGa	Aluminum Gallium	¹Σ	C_∞v
194	Ga₂	Gallium diatomic	³P_iu
195	HBBH	Diborane(2)	³Σ_G	D_∞h
196	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
197	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
198	B₂H₆	Diborane	¹A_g	D_2h
199	B₂H₆⁺	Diborane cation
200	Ga₂H₆	digallane	¹A_G	D_2h
201	BeC	Beryllium Carbide	³Σ^-	C_∞v
202	BeC	Beryllium Carbide
203	CaC	Calcium monocarbide
204	AlC	Aluminum carbide	⁴Σ	C_∞v
205	BSi	Boron silicide	⁴Σ	C_∞v
206	BSi	Boron silicide	²Σ	C_∞v
207	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
208	C₂	Carbon diatomic	³Σ_g^-
209	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
210	SiC	silicon monocarbide	³Σ	C_∞v
211	SiC	silicon monocarbide	¹Σ	C_∞v
212	GeC	Germanium monocarbide	¹Σ	C_∞v
213	SiGe	Silicon Germanium
214	C₂H	Ethynyl radical	²Σ	C_∞v
215	C₂H^-	Ethynyl anion	¹Σ	C_∞v
216	C₂H₂	Acetylene	¹Σ_g	D_∞h
217	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
218	C₂H₂⁺	acetylene cation
219	H₂CC^-	vinylidene anion
220	HCCH^-	acetylene anion
221	HCCH^-	acetylene anion
222	Si₂H₂	disilyne
223	Si₂H₂	disilyne
224	Si₂H₂	disilyne
225	Si₂H₂	disilyne
226	CH₃Li	methyl lithium	¹A₁	C_3v
227	CH₂BH	methyleneborane	¹A₁	C_2v
228	C₂H₃	vinyl	²A^'	C_s
229	C₂H₃^-	vinyl anion	¹A^'	C_s
230	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
231	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
232	C₂H₄	Ethylene	¹A_g	D_2h
233	C₂H₄^-	Ethylene anion	²A_g	C_2h
234	C₂H₄⁺	Ethylene cation	²B₃	D₂
235	Si₂H₄	Disilene
236	Si₂H₄	Disilene
237	Si₂H₄	Disilene
238	CH₃BH₂	methylborane	¹A^'	C_s
239	C₂H₅	Ethyl radical	²A^'	C_s
240	C₂H₆	Ethane	¹A_1g	D_3d
241	Si₂H₆	disilane	¹E_u	D_3d
242	LiN	Lithium Nitride	³Σ	C_∞v
243	LiP	Lithium monophosphide
244	LiP	Lithium monophosphide
245	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
246	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
247	MgN	Magnesium Nitride
248	MgN	Magnesium Nitride
249	BP	Boron monophosphide	³Π	C_∞v
250	BP	Boron monophosphide	¹Σ	C_∞v
251	AlP	Aluminum monophosphide	³Σ	C_∞v
252	AlP	Aluminum monophosphide	³Π	C_∞v
253	AlP	Aluminum monophosphide	¹Σ	C_∞v
254	GaP	Gallium monophosphide	³Σ	C_∞v
255	GaP	Gallium monophosphide	¹Σ	C_∞v
256	GaAs	Gallium arsenide	³Π
257	GaAs	Gallium arsenide	¹Σ
258	BN	boron nitride	³Π	C_∞v
259	BN	boron nitride	¹Σ	C_∞v
260	CN	Cyano radical	²Σ	C_∞v
261	CN^-	cyanide anion	¹Σ	C_∞v
262	SiP	Silicon monophosphide	²Π	C_∞v
263	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
264	N₂	Nitrogen diatomic
265	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
266	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
267	PN	Phosphorus mononitride	¹Σ	C_∞v
268	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
269	HCN	Hydrogen cyanide	¹Σ	C_∞v
270	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
271	HNC⁺	hydrogen isocyanide cation
272	HCP⁺	Phosphaethyne cation
273	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
274	LiNH₂	lithium amide
275	HBNH	Boranimine	¹Σ	C_∞v
276	CNH₂	Aminomethylidyne radical	²B₂	C_2v
277	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
278	H₂NN	Isodiazene
279	N₂H₂	(E)-diazene	¹A_g	C_2h
280	N₂H₂	(Z)-Diazene	¹A₁	C_2v
281	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
282	CH₂NH	Methanimine	¹A^'	C_s
283	CH₂NH⁺	Methanimine cation
284	CHNH₂	aminomethylene
285	CHNH₂⁺	Aminocarbene cation
286	BH₂NH₂	Boranamine
287	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
288	N₂H₄	Hydrazine	¹A	C₂
289	N₂H₄⁺	hydrazine cation	²A_G	C_2h
290	CH₃NH₂	methyl amine	¹A^'	C_s
291	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
292	SiH₃NH₂	Silane, amino
293	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
294	BH₃PH₃	borane phosphine
295	BH₃NH₃	borane ammonia	¹A₁	C_3v
296	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
297	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
298	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
299	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
300	N₂H₇⁺	ammonia ammonium dimer
301	LiO	lithium oxide	²Σ	C_∞v
302	LiS	Lithium monosulfide	²Π	C_∞v
303	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
304	NaO	sodium monoxide	²Σ	C_∞v
305	KO	Potassium monoxide	²Σ	C_∞v
306	KO⁺	Potassium monoxide cation	³Σ	C_∞v
307	NaS	Sodium sulfide	²Π	C_∞v
308	LiSe	Lithium monoselenide
309	BeO	beryllium oxide	¹Σ	C_∞v
310	CaO	Calcium monoxide	¹Σ	C_∞v
311	CaS	Calcium sulfide	¹Σ	C_∞v
312	BO	boron monoxide	²Σ	C_∞v
313	ScO	Scandium monoxide	²Σ	C_∞v
314	GaO	Gallium monoxide	²Σ	C_∞v
315	GaS	Gallium monosulfide
316	CO	Carbon monoxide	¹Σ	C_∞v
317	CO^-	carbon monoxide anion	²Π	C_∞v
318	CO⁺	carbon monoxide cation	²Σ	C_∞v
319	SiO	Silicon monoxide	¹Σ	C_∞v
320	SiS	silicon monosulfide	¹Σ	C_∞v
321	TiO	Titanium monoxide	³Δ	C_∞v
322	CSe	Carbon monoselenide	¹Σ	C_∞v
323	GeO	Germanium monoxide	¹Σ	C_∞v
324	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
325	GeS	Germanium monosulfide	¹Σ	C_∞v
326	SiSe	Silicon Monoselenide
327	SiSe⁺	Silicon Monoselenide cation
328	GeSe	Germanium monoselenide
329	NO	Nitric oxide	²Π	C_∞v
330	NO^-	nitric oxide anion	³Σ	C_∞v
331	NO⁺	nitric oxide cation	¹Σ	C_∞v
332	NS	Mononitrogen monosulfide	²Π	C_∞v
333	PO	Phosphorus monoxide	²Π	C_∞v
334	PS	phosphorus sulfide	²Σ	C_∞v
335	VO	Vanadium monoxide	⁴Σ^-
336	NSe	Nitrogen monoselenide	²Π	C_∞v
337	AsS	Arsenic monosulfide	²Π	C_∞v
338	PSe	Phosphorus monoselenide	²Π	C_∞v
339	AsSe	Arsenic monoselenide	²Π	C_∞v
340	O₂	Oxygen diatomic	³Σ_g	D_∞h
341	O₂^-	oxygen diatomic anion	²Π	D_∞h
342	O₂^--	dioxygen dianion
343	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
344	SO	Sulfur monoxide	³Σ	C_∞v
345	SO	Sulfur monoxide	¹Σ	C_∞v
346	SO⁺	sulfur monoxide cation	²Π	C_∞v
347	S₂	Sulfur diatomic	³Σ_g	D_∞h
348	SeO	Selenium monoxide	³Σ	C_∞v
349	Se₂	Selenium diatomic	³Σ_g	D_∞h
350	LiOH	lithium hydroxide	¹Σ	C_∞v
351	KOH	Potassium hydroxide	¹Σ	C_∞v
352	BeOH	beryllium monohydroxide	²A^'	C_s
353	BeOH	beryllium monohydroxide	²Σ	C_∞v
354	HBO	Boron hydride oxide	¹Σ	C_∞v
355	HBS	hydrogen boron sulfide	¹Σ	C_∞v
356	COH	Hydroxymethylidyne
357	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
358	HCO	Formyl radical	²A^'	C_s
359	HCO^-	formyl anion	¹A^'	C_s
360	HCO⁺	Formyl cation	¹Σ	C_∞v
361	HNO	Nitrosyl hydride	¹A^'	C_s
362	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
363	NOH	Hydroxyimidogen	³A^"	C_s
364	NOH⁺	O-protonated nitric oxide	²A^'	C_s
365	HO₂	Hydroperoxy radical	²A^"	C_s
366	HO₂⁺	Hydroperoxy cation	³A^"	C_s
367	HSO⁺	Sulfur Monoxide, S-protonated
368	SOH	Sulfur Hydroxide
369	SOH⁺	Sulfur Monoxide, protonated
370	H₂CO	Formaldehyde	¹A₁	C_2v
371	H₂CO^-	formaldehyde anion	²A^'	C_s
372	H₂CO^-	formaldehyde anion
373	H₂CO⁺	formaldehyde cation	²B₂	C_2v
374	H₂CS	Thioformaldehyde	¹A₁	C_2v
375	H₂CS^-	thioformaldehyde anion
376	H₂CS^-	thioformaldehyde anion
377	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
378	H₂CSe	Selenoformaldehyde
379	H₂NO	nitroxide	²B₁	C_2v
380	H₂NO	nitroxide	²A^'	C_s
381	H₂O₂	Hydrogen peroxide	¹A	C₂
382	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
383	H₂OO	water oxide
384	HOSH	hydrogen thioperoxide
385	H₂S₂	Disulfane	¹A	C₂
386	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
387	H₂Se₂	hydrogen diselenide
388	CH₂OH	Hydroxymethyl radical	²A	C₁
389	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
390	CH₃O^-	methoxy anion	¹A₁	C_3v
391	CH₃O⁺	Methoxy cation	³A₁	C_3v
392	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
393	NH₂OH	hydroxylamine	¹A^'	C_s
394	NH₂OH⁺	Hydroxylamine cation
395	H₂POH	Phosphinous acid	¹A₁^'	CS trans
396	H₂POH	Phosphinous acid	¹A₁^'	CS cis
397	H₃PO	Phosphine oxide	¹A₁	C_3v
398	NH₂SH	Thiohydroxylamine
399	NH₂SH	Thiohydroxylamine
400	NH₃S	sulfidoazane
401	CH₃OH	Methyl alcohol	¹A^'	C_s
402	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
403	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
404	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
405	CH₃SH	Methanethiol	¹A^'	C_s
406	CH₃SH⁺	Methanethiol cation	²A^"	C_s
407	SiH₃OH	silanol
408	NH₂OH₂⁺	protonated hydroxylamine
409	NH₃OH⁺	N-protonated hydroxylamine
410	H₂OH₂O	water dimer	¹A^'	C_s
411	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
412	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
413	LiF	lithium fluoride	¹Σ	C_∞v
414	LiCl	lithium chloride	¹Σ	C_∞v
415	NaF	sodium fluoride	¹Σ	C_∞v
416	NaF⁺	sodium fluoride cation	²Σ	C_∞v
417	NaCl	Sodium Chloride	¹Σ	C_∞v
418	LiBr	Lithium Bromide	¹Σ	C_∞v
419	LiI	Lithium Iodide
420	NaI	Sodium Iodide
421	LiF⁺	lithium fluoride cation	²Π	C_∞v
422	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
423	TiCl	Titanium Monochloride	⁴Σ	C_∞v
424	ZnF	Zinc monofluoride	²Σ	C_∞v
425	CaBr	Calcium monobromide
426	BF	Boron monofluoride	¹Σ	C_∞v
427	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
428	AlCl	Aluminum monochloride	¹Σ	C_∞v
429	ScF	Scandium monofluoride	¹Σ	C_∞v
430	GaF	Gallium monofluoride	¹Σ	C_∞v
431	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
432	AlBr	Aluminum monobromide
433	GaCl	Gallium monochloride	¹Σ_G	C_∞v
434	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
435	GaBr	Gallium monobromide
436	CF	Fluoromethylidyne	²Π	C_∞v
437	SiF	silicon monofluoride	²Π	C_∞v
438	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
439	SiCl	Clorosilylidyne	²Π	C_∞v
440	CBr	Carbon monobromide	²Π	C_∞v
441	GeF	Germanium monofluoride	²Π	C_∞v
442	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
443	GeCl	Germanium monochloride	²Π	C_∞v
444	GeCl⁺	Germanium monochloride cation
445	SiBr	Silicon monobromide	²Π	C_∞v
446	SiBr⁺	Silicon monobromide cation
447	NCl	nitrogen monochloride	³Σ	C_∞v
448	AsF	Arsenic monofluoride	³Σ	C_∞v
449	AsCl	Arsenic monochloride	³Σ	C_∞v
450	PBr	Phosphorus monobromide
451	FO	Oxygen monofluoride	²Π	C_∞v
452	ClO	Monochlorine monoxide	²Π	C_∞v
453	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
454	SF	Monosulfur monofluoride	²Π	C_∞v
455	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
456	SCl	sulfur monochloride	²Π	C_∞v
457	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
458	BrO	Bromine monoxide	²Π	C_∞v
459	BrO⁺	Bromine monoxide cation
460	SeF	Selenium monofluoride	²Π	C_∞v
461	SBr	Sulfur monobromide radical
462	SBr⁺	Sulfur monobromide cation
463	SeCl	Selenium monochloride	²Π	C_∞v
464	SeBr	Selenium monobromide
465	BrCl	Bromine monochloride	¹Σ	C_∞v
466	F₂	Fluorine diatomic	¹Σ_g	D_∞h
467	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
468	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
469	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
470	ClF⁺	clorine monofluoride cation	²Π	C_∞v
471	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
472	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
473	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
474	BrF	Bromine monofluoride	¹Σ	C_∞v
475	Br₂	Bromine diatomic	¹Σ_g	D_∞h
476	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
477	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
478	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
479	HCF	Fluoromethylene	¹A^'	C_s
480	HCF	Fluoromethylene	³A^"	C_s
481	HSiF	fluorosilylene
482	HSiCl	Chlorosilylene
483	HSiBr	monobromosilylene
484	HOF	Hypofluorous acid	¹A^'	C_s
485	HOCl	hypochlorous acid	¹A^'	C_s
486	HOCl⁺	hypochlorous acid cation
487	HOBr	Hypobromous acid	¹A^'	C_s
488	F₂H⁺	Fluorine, protonated	¹A^'	C_s
489	ClFH⁺	Chlorine fluoride, F-protonated
490	FClH⁺	Chlorine fluoride, Cl-protonated
491	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
492	CH₂Br	bromomethyl radical
493	CH₂F	fluoromethyl radical	²A	C_s
494	CH₂F⁺	fluoromethyl cation
495	CH₂Cl⁺	chloromethyl cation
496	CH₂Cl	chloromethyl radical	²A^'	C_s
497	CH₂Cl	chloromethyl radical	²B₁	C_2v
498	NH₂Cl	chloramine	¹A^'	C_s
499	CH₃F⁺	methyl fluoride cation
500	CH₃F	Methyl fluoride	¹A₁	C_3v
501	CH₃Cl	Methyl chloride	¹A₁	C_3v
502	CH₃Cl⁺	Methyl chloride cation
503	SiH₃F	monofluorosilane	¹A₁	C_3v
504	SiH₃Cl	chlorosilane	¹A₁	C₁
505	CH₃Br	methyl bromide	¹A₁	C_3v
506	GeH₃F	monofluorogermane
507	GeH₃Cl	monochlorogermane
508	SiH₃Br	bromosilane	¹A₁	C_3v
509	NH₃Cl⁺	protonated monochloroammonia
510	CH₃ClH⁺	methyl chloride, protonated
511	NH₄Cl	Ammonium chloride
512	LiNe⁺	Lithium Neon cation
513	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
514	Ar₂	Argon diatomic	¹S_g	D_∞h
515	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
516	Li₃	Lithium trimer	²B₂	C_2v
517	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
518	C₃	carbon trimer	¹Σ_g	D_∞h
519	C₃	carbon trimer	¹A₁	C_2v
520	SiC₂	Silicon dicarbide
521	C₃H₃	cyclopropenyl radical	²A^'	C_s
522	C₃H₄	cyclopropene	¹A₁	C_2v
523	CH₂CCH₂	allene	¹A₁	D_2d
524	CH₃CCH	propyne	¹A^'	C_3v
525	C₃H₅	Allyl radical	²A^"	C_s
526	C₃H₆	Cyclopropane	¹A₁^'	D_3h
527	CH₂CHCH₃	Propene	¹A^'	C_s
528	C₃H₇	n-Propyl radical	²A^"	C₁
529	C₃H₇⁺	cyclopropane, protonated
530	CH₃CHCH₃	Isopropyl radical	²A	C₂
531	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
532	C₃H₈	Propane	¹A₁	C_2v
533	Si₃H₈	trisilane
534	LiCN	lithium cyanide	¹Σ	C*V LiCN
535	LiCN	lithium cyanide	¹A^'	C_s
536	LiCN	lithium cyanide	¹Σ	C*V LiNC
537	NaCN	Sodium Cyanide	¹Σ	C_∞v
538	NaCN	Sodium Cyanide	¹A	C_s
539	NaCN	Sodium Cyanide	¹Σ	C_∞v
540	KCN	Potassium cyanide	¹Σ	C_∞v
541	KCN	Potassium cyanide	¹Σ	C_∞v
542	KCN	Potassium cyanide	¹A^'	C_s
543	ZnCN	Zinc monocyanide	²Σ	C_∞v
544	ZnNC	Zinc isocyanide	²Σ	C_∞v
545	AlCN	Aluminum monocyanide
546	AlNC	Aluminum isocyanide
547	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
548	CNN	Diazocarbene
549	NCN	Cyanoimidogen	³Σ_g	D_∞h
550	NCN	Cyanoimidogen	¹Σ_g	D_∞h
551	N₃	azide radical	²Π_g	D_∞h
552	N₃⁺	azide cation	³Σ_g	D_∞h
553	N₃⁺	azide cation	³Σ	C_∞v
554	HCCN	cyanomethylene	³A^"	C_s
555	HCCN	cyanomethylene	³Σ	C_∞v
556	HCCN	cyanomethylene
557	HN₃	hydrogen azide	¹A^'	C_s
558	HN₃⁺	Hydrazoic acid cation
559	HNCNH	diiminomethane	¹A	C₂
560	NH₂CN	cyanamide	¹A₁	C_2v
561	HNNNH⁺	1,2-Triazadienium
562	NH₂NN⁺	hydrazoic acid, protonated
563	CH₃CN	Acetonitrile	¹A₁	C_3v
564	CH₃CN^-	acetonitrile anion	²E	C_3v
565	CH₃CN^-	acetonitrile anion	²A^'	C_s
566	CHNCH₂	2H-Azirine
567	CHNHCH	1H-Azirine
568	H₂CCNH	Ethenimine
569	H₂CNCH	methyleneaminomethylene
570	HCCNH₂	Ethynamine
571	HCNCH₂⁺	2H-Azirine cation
572	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
573	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
574	NH₂CNH⁺	cyanamide, cn protonated
575	NH₃CN⁺	cyanamide, amine protonated
576	CH₂CHNH	vinylazine	²A^"	CS cis
577	CH₂CHNH	vinylazine	²A^"	CS trans
578	CH₃CHNH	ethanimine	¹A^'	CS NH down
579	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
580	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
581	CH₃CH₂NH₂	Ethylamine
582	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
583	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
584	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
585	Li₂O	dilithium oxide	¹Σ_g	D_∞h
586	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
587	Li₂S	dilithium sulfide	¹A₁	C_2v
588	Na₂O	disodium monoxide	¹Σ_g	Linear
589	Na₂O	disodium monoxide	¹A₁	C_2v
590	Na₂S	Sodium sulfide
591	Na₂S	Sodium sulfide
592	LiO₂	Lithium dioxide
593	NaO₂	Sodium superoxide
594	CCO	Dicarbon monoxide	³Σ	C_∞v
595	CCO	Dicarbon monoxide	¹Π	C_∞v
596	NCO	isocyanato radical	²Π	C_∞v
597	N₂O	Nitrous oxide	¹Σ	C_∞v
598	N₂O^-	Nitrous oxide anion	²A^'	C_s
599	CO₂	Carbon dioxide	¹Σ_g	D_∞h
600	OCS	Carbonyl sulfide	¹Σ	C_∞v
601	CS₂	Carbon disulfide	¹Σ_g	D_∞h
602	TiO₂	Titanium dioxide	¹A₁	C_2v
603	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
604	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
605	OCSe	Carbonyl selenide	¹Σ	C_∞v
606	SCSe	Carbon sulfide selenide
607	CSe₂	Carbon diselenide	¹A₁	D_∞h
608	NO₂	Nitrogen dioxide	²A₁	C_2v
609	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
610	NSO	sulfinyl amidogen
611	SNO	Nitrogen oxide sulfide
612	O₃	Ozone	¹A₁	C_s
613	SO₂	Sulfur dioxide	¹A₁	C_2v
614	SSO	Disulfur monoxide	¹A^'	C_s
615	S₃	Sulfur trimer	¹A₁	C_2v
616	S₃	Sulfur trimer
617	S₃⁺	Sulfur trimer cation	²B₂	C_2v
618	SeO₂	Selenium dioxide	¹A₁	C_2v
619	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
620	HCCO	ketenyl radical	²Π	C_∞v
621	HCCO	ketenyl radical	²A^"	C_s
622	HCNO	fulminic acid	¹Σ	C_∞v
623	HCNO	fulminic acid	¹A^'	C_s
624	HNCS	Isothiocyanic acid
625	HSCN	thiocyanic acid	¹A^'	C_s
626	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
627	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
628	HOCO	Hydrocarboxyl radical	¹A^'	cis
629	HOCO	Hydrocarboxyl radical	¹A^'	trans
630	O₃H⁺	protonated ozone	¹A^'	C_s
631	O₃H⁺	protonated ozone
632	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
633	C₂H₂O	Oxirene	¹A₁	C_2v
634	CH₂CO	Ketene	¹A₁	C_2v
635	CH₂CS	Thioketene
636	Be(OH)₂	Beryllium hydroxide
637	Be(OH)₂	Beryllium hydroxide
638	NH₂NO	Nitrosamide	¹A	C₁
639	H₂COO	Dioxymethyl radical	²A^'	C_s
640	H₂COO⁺	dioxymethyl cation	²A^'	C_s
641	HCOOH	Formic acid	¹A^'	C_s
642	HCOOH	Formic acid
643	HSSSH	trisulfane	¹A^'	C_s
644	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
645	BH₃CO	Borane carbonyl	¹A₁	C_3v
646	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
647	CH₂COH⁺	ketene, protonated
648	CH₂NOH	formaldoxime	¹A^'	C_s
649	CH₃NO	nitrosomethane	¹A^'	C_s
650	CNOH₃	1,2-oxaziridine	¹A	C₁
651	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
652	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
653	CHSNH₂	thioformamide
654	NHCHSH	Methanimidothioic acid
655	C₂H₄O	Ethylene oxide	¹A₁	C_2v
656	C₂H₄O⁺	ethylene oxide cation
657	CH₃CHO	Acetaldehyde	¹A^'	C_s
658	CH₃CHO⁺	acetaldehyde cation
659	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
660	C₂H₄S	Thiirane	¹A₁	C_2v
661	CH₂CHSH	Ethenethiol
662	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
663	NH₂CHOH⁺	Formamide, O-protonated
664	CH₃SSH	Hydrogen methyl disulfide
665	HSCH₂SH	Methanedithiol
666	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
667	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
668	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
669	NH₂CH₂OH	aminomethanol
670	CH₃CH₂OH	Ethanol	¹A^'	C_s
671	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
672	CH₃CH₂SH	ethanethiol	¹A^'	C_s
673	CH₃CH₂SH	ethanethiol	¹A	C₁
674	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
675	CH₃SCH₃⁺	dimethyl sulfide cation
676	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
677	CuF₂	Copper difluoride	²Π_g	D_∞h
678	CNF	iso cyanogen fluoride	¹Σ	C_∞v
679	BrCN	Cyanogen bromide	¹Σ	C_∞v
680	ICN	Cyanogen iodide	¹Σ	C_∞v
681	FBO	Boron monofluoride monoxide
682	BeBr₂	Beryllium bromide
683	CaBr₂	Calcium dibromide
684	FCO	Carbonyl fluoride	²A^'	C_s
685	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
686	ClCO	carbonyl monochloride	²A^'	C_s
687	BF₂	Boron difluoride radical	²A₁	C_2v
688	FNO	Nitrosyl fluoride	¹A^'	C_s
689	ClNO	Nitrosyl chloride	¹A^'	C_s
690	FNS	Thionitrosyl fluoride	¹A^'	C_s
691	FSN	Thiazyl fluoride	¹A^'	C_s
692	OPCl	Phosphorus oxychloride
693	CF₂	Difluoromethylene	¹A₁	D_∞h
694	CFCl	chlorofluoromethylene	¹A^'	C_s
695	SiF₂	Silicon difluoride	¹A₁	C_2v
696	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
697	GeCl₂	Germanium dichloride	¹A₁	C_2v
698	CBr₂	dibromomethylene	¹A₁	C_2v
699	CBr₂	dibromomethylene	³B₁	C_2v
700	FOO⁺	Fluorine dioxide cation
701	OClO	Chlorine dioxide	²B₁	D_∞h
702	OClO^-	Chlorine dioxide anion	¹A^'	C_s
703	ClSO	Sulfur chloride oxide	²A^"	C_s
704	BrOO	Bromine dioxide
705	OBrO	Bromine dioxide radical	²B₁	C_2v
706	PF₂	Phosphorus difluoride
707	PF₂⁺	Phosphorus difluoride cation
708	FClO	chlorosyl fluoride	¹A^'	C_s
709	ClOF	Chlorine hypofluorite	¹A^'	C_s
710	SF₂	sulfur difluoride	¹A₁	C_2v
711	SCl₂	Sulfur dichloride	¹A₁	C_2v
712	SeF₂	Selenium difluoride
713	SeCl₂	Selenium Dichloride
714	SBr₂	Sulfur dibromide
715	SeBr₂	Selenium dibromide
716	Br₃^-	tribromide anion
717	SFCl	Sulfur chloride fluoride
718	HCCF	Fluoroacetylene	¹Σ	C_∞v
719	HCCCl	Chloroacetylene	¹Σ	C_∞v
720	HCCBr	bromoacetylene	¹Σ	C_∞v
721	HFCO⁺	formyl fluoride cation	²A^'	C_s
722	CHCl₂	dichloromethyl radical	²B₁	C_2v
723	CHCl₂	dichloromethyl radical	²A^'	C_s
724	CHF₂	difluoromethyl radical	²A	C_s
725	CHF₂⁺	difluoromethyl cation
726	CHFCl	Chlorofluoromethyl radical
727	CHFCl⁺	Chlorofluoromethyl cation
728	CHCl₂⁺	dichloromethyl cation
729	CHBr₂	dibromomethyl radical
730	NHF₂	difluoramine
731	NHCl₂	dichloroamine
732	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
733	SiH₂F₂	difluorosilane
734	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
735	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
736	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
737	CH₂FI	fluoroiodomethane
738	CH₂Br₂	dibromomethane	¹A₁	C_2v
739	CH₂I₂	Diiodomethane
740	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
741	CH₃MgBr	Methyl Magnesium Bromide
742	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
743	CH₂FOH	fluoromethanol
744	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
745	CHClCH₃	1-chloroethyl radical	²A	C₁
746	C₂H₅Br	Ethyl bromide	¹A^'	C_s
747	C₂H₅I	Ethyl iodide
748	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
749	C₄	Carbon tetramer	³Σ_g	D_∞h
750	C₄	Carbon tetramer
751	C₄H₂	Diacetylene	¹Σ_g	D_∞h
752	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
753	C₄H₄	Tetrahedrane
754	C₄H₆	1-Methylcyclopropene	¹A	C₁
755	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
756	C₄H₈	methylcyclopropane	¹A^'	C_s
757	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
758	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
759	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
760	Li₃N	trilithium nitride	¹A^'	D_3h
761	Li₃N	trilithium nitride	¹A₁	C_3v
762	C₂N₂	Cyanogen	¹Σ_g	D_∞h
763	As₄	Arsenic tetramer	¹A₁	T_d
764	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
765	H₂CNCN	cyanamide, methylene
766	HNCCNH	Ethenediimine
767	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
768	CH₃N₃	methyl azide	¹A^'	C_s
769	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
770	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
771	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
772	C₂H₅CN	ethyl cyanide	¹A^'	C_s
773	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
774	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
775	H₂NCHCHNH₂	diaminoethylene
776	CH₇N₃	triaminomethane
777	C₄H₈	cyclobutane	¹A₁	D_2d
778	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
779	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
780	N(SiH₃)₃	trisilylamine
781	(CH₃)₃NH⁺	protonated trimethyl amine
782	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
783	K₂O₂	dipotassium dioxide
784	C₃O	Tricarbon monoxide	¹Σ	C_∞v
785	ONNO	NO dimer	¹A_g	trans C2H
786	ONNO	NO dimer	¹A₁	cis C2V
787	S₂N₂	Disulfur dinitride	¹A_G	D_2h
788	CO₃	Carbon trioxide	¹A₁	C_2v
789	CS₃^--	Carbonotrithioate
790	NO₃^-	nitrate anion	¹A₁^'	D_3h
791	SO₃	Sulfur trioxide	¹A₁^'	D_3h
792	SO₃^--	Sulfate dianion
793	S₄	Sulfur tetramer
794	S₄	Sulfur tetramer
795	S₄	Sulfur tetramer
796	HNO₃	Nitric acid	¹A^'	C_s
797	NH₂NO₂	nitramide	¹A^'	C_s
798	C₃H₂O	Propadienal
799	C₃H₂O	Propadienal
800	C₂H₂O₂	Ethanedial	¹A_g	C_2h
801	H₂SO₃	Sulfurous acid	¹A^'	C_s
802	C₂H₃NO	Nitrosoethylene
803	CH₃NCO	methylisocyante
804	HOCH₂CN	cyanomethanol
805	CH₃NO₂	Methane, nitro-	¹A^'	C_s
806	NH₂COOH	Carbamic acid	¹A^'	C_s
807	NH₂COOH	Carbamic acid	¹A	C₁
808	H₃AlO₃	Aluminum hydroxide
809	CH₂CHCHO	Acrolein	¹A^'	C_s
810	CH₂CHCHO	Acrolein
811	NH₂CONH₂	Urea	¹A	C₂
812	NH₂CONH₂	Urea	¹A^'	C_s
813	NH₂CONH₂	Urea	¹A₁	C_2v
814	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
815	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
816	CH₃COCH₂	Acetonyl radical	²A^"	C_s
817	CH₂C(OH)NH₂	1-amino vinyl alchohol
818	CH₃C(OH)=NH	Ethaninidic acid
819	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
820	HCONHCH₃	N-methylformamide	¹A^'	CS cis
821	HCONHCH₃	N-methylformamide	¹A^'	CS trans
822	CH₃CSNH₂	Ethanethioamide
823	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
824	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
825	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
826	C₃H₅OH	Cyclopropanol	¹A	C₁
827	C₃H₆O	2-Propen-1-ol	¹A	C₁
828	C₃H₆O	Acetone enol	¹A^'	C_s
829	C₃H₆O	Oxetane	¹A₁	C_2v
830	C₃H₆O	Oxetane	¹A^'	C_s
831	CH₃CH₂CHO	Propanal	¹A^'	C_s
832	CH₃COCH₃	Acetone	¹A₁	C_2v
833	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
834	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
835	C₃H₇OH	1-Propanol
836	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
837	Li₂F₂	Lithium fluoride dimer
838	FNO₂	Nitryl fluoride	¹A₁	C_2v
839	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
840	ClONO	chlorine nitrite	¹A^'	CS cis
841	CF₂O	Carbonic difluoride	¹A₁	C_2v
842	CF₂O⁺	Carbonic difluoride cation
843	BF₃⁺	boron trifluoride cation	²B₂	C_2v
844	BF₃⁺	boron trifluoride cation
845	BClF₂	Chlorodifluoroborane
846	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
847	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
848	BCl₃⁺	Boron Trichloride cation
849	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
850	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
851	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
852	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
853	CF₂Cl	difluorochloromethyl radical
854	SiF₃	Silicon trifluoride radical	²A₁	C_3v
855	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
856	CFCl₂	dichlorofluoromethyl radical
857	CBr₃	tribromomethyl radical
858	ClO₂F	Chloryl fluoride	¹A^'	C_s
859	ClOOCl	Dichlorine dioxide	¹A	C₂
860	SSCl₂	Thiothionyl chloride
861	NF₃	Nitrogen trifluoride	¹A₁	C_3v
862	NCl₃	nitrogen trichloride	¹A₁	C_3v
863	AsCl₃	Arsenous trichloride	¹A₁	C_3v
864	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
865	NI₃	Nitrogen triiodide
866	PI₃	Phosphorus triiodide
867	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
868	ClF₃	Chlorine trifluoride	¹A₁	C_2v
869	HClO₃	Chloric Acid	¹A^'	C_s
870	HClO₃	Chloric Acid	¹A	C₁
871	CHF₃	Methane, trifluoro-	¹A₁	C_3v
872	SiHF₃	trifluorosilane
873	CHCl₃	Chloroform	¹A₁	C_3v
874	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
875	CHFClBr	fluorochlorobromomethane	¹A	C₁
876	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
877	CHBr₂F	dibromofluoromethane
878	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
879	AsF₃H⁺	Arsenic trifluoride, protonated
880	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
881	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
882	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
883	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
884	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
885	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
886	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
887	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
888	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
889	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
890	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
891	CH₂BrCH₂Cl	1-bromo-2-chloroethane
892	CH₂BrCH₂Cl	1-bromo-2-chloroethane
893	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
894	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
895	CH₂CHCH₂F	Allyl Fluoride
896	CH₂CHCH₂F	Allyl Fluoride
897	CH₃CHCHF	trans-1-Fluoro-1-propene
898	CH₂FCH₂OH	2-fluoroethanol
899	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
900	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
901	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
902	CH₂FCH₂CH₃	1-Fluoropropane
903	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
904	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
905	B₅H₉	pentaborane9
906	C₅H₄	pentatetraene
907	C₅H₆	Propellane	¹A₁	D_3h
908	C₅H₈	Bicyclo[1.1.1]pentane
909	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
910	CH₂N₄	1H-Tetrazole	¹A^'	C_s
911	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
912	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
913	C₄H₄N	pyrrolide radical	²A₂	C_2v
914	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
915	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
916	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
917	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
918	C₄H₅N	Pyrrole	¹A₁	C_2v
919	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
920	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
921	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
922	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
923	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
924	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
925	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
926	B₂O₃	diboron trioxide
927	B₂O₃	diboron trioxide
928	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
929	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
930	ONONO	Nitrosyl nitrite	¹A₁	C_2v
931	CHOOCHO	diformyl ether
932	C₃H₃NO	Isoxazole	¹A^'	C_s
933	C₃H₃NO	Oxazole	¹A^'	C_s
934	C₃H₃NS	Thiazole
935	C₄H₄O	Furan	¹A₁	C₂
936	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
937	C₄H₄Se	selenophene
938	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
939	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
940	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
941	CH₂CHSCHCH₂	Divinyl sulfide
942	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
943	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
944	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
945	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
946	C₄H₁₀O	Methyl propyl ether	¹A	C₁
947	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
948	C₄H₉SH	1-Butanethiol
949	BrONO₂	Bromine nitrate	¹A^'	C_s
950	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
951	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
952	TiF₄	Titanium tetrafluoride	¹A₁	T_d
953	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
954	GeF₄	Germanium tetrafluoride	¹A₁	T_d
955	CCl₄	Carbon tetrachloride	¹A₁	T_d
956	CBrCl₂F	bromodichlorofluoromethane
957	CBr₂ClF	dibromochlorofluoromethane
958	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
959	CCl₃I	trichloroiodomethane
960	CFBr₃	fluorotribromomethane	¹A₁	C_3v
961	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
962	CBr₄	Carbon tetrabromide	¹A₁	T_d
963	SiBr₄	Silicon tetrabromide	¹A₁	T_d
964	GeBr₄	Germanium tetrabromide
965	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
966	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
967	SeF₄	Selenium tetrafluoride
968	SCl₄	Sulfur tetrachloride
969	CH₂ClCCCl	1,3-dichloropropyne
970	CHCl₂CCH	3,3-dichloropropyne
971	CHCl₂CHO	dichloroacetaldehyde
972	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
973	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
974	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
975	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
976	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
977	CH₂FCH₂CH₂F	1,3-difluoropropane
978	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
979	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
980	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
981	C₂H₂N₂O	Furazan
982	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
983	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
984	C₆H₂	hexatriyne	¹Σ_g	D_∞h
985	C₆H₆	Prismane
986	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
987	C₆H₆	Benzene	¹A_1g	D_6h
988	C₆H₆	Benzvalene	¹A₁	C_2v
989	C₆H₆	Dewar Benzene
990	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
991	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
992	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
993	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
994	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
995	C₆H₁₀	3-Hexyne	¹A₁	C_2v
996	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
997	C₆H₁₂	hex-1-ene	¹A^'	C_s
998	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
999	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1000	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1001	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1002	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1003	C₃H₂O₃	vinylene carbonate
1004	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1005	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1006	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1007	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1008	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1009	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1010	C₅H₆O	2H-Pyran
1011	C₅H₆O	Pentadienal
1012	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1013	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1014	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1015	C₅H₈O	Cyclopentanone	¹A	C₂
1016	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1017	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1018	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1019	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1020	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1021	C₄F₂	difluorobutadiyne
1022	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1023	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1024	C₂ClF₃	Ethene, chlorotrifluoro-
1025	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1026	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1027	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1028	C₂Br₄	tetrabromoethene
1029	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1030	SiF₅^-	silicon pentafluoride anion
1031	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1032	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1033	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1034	IF₅	pentafluoroiodine
1035	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1036	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1037	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1038	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1039	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1040	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1041	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1042	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1043	C₄H₈O₂	Butanoic acid	¹A	C₁
1044	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1045	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1046	CH(CN)₃	tricyanomethane
1047	HN=C=C(CN)₂	Dicyanoketenimine
1048	C₅H₄O₂	furfural	¹A^'	OCCO cis
1049	C₅H₄O₂	furfural	¹A^'	OCCO trans
1050	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1051	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1052	C₅H₈O₂	Acetylacetone	¹A	C₂
1053	C₇H₁₀	Norbornene
1054	C₆H₁₂O	Oxepane
1055	F₂CCCF₂	tetrafluoroallene
1056	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1057	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1058	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1059	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1060	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1061	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1062	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1063	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1064	C₈H₈	cubane	¹A_1G	O_h
1065	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1066	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1067	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1068	S₄N₄	Tetrasulfur tetranitride
1069	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1070	C₅H₉NO₂	Proline	¹A	C₁
1071	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
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	C₈H₁₈O	1-Octanol
1084	C₁₀H₈	Azulene	¹A₁	C_2v
1085	C₁₀H₈	naphthalene	¹A_g	D_2h
1086	C₁₀H₁₀	bullvalene
1087	C₁₀H₂₂	Decane	¹A_G	C_2h
1088	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1089	C₁₂H₈	biphenylene	¹A_g	D_2h
1090	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1091	S₂F₁₀	disulphur decafluoride
1092	C₁₃H₁₀	Fluorene
1093	C₁₄H₁₄	Bibenzyl	¹A	C₂
1094	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1095	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1096	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1097	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	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH	Lithium Hydride	lih
21	LiH^-	lithium hydride anion	lih-
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH^-	berylium monohydride anion	beh-
39	BeH⁺	beryllium monohydride cation	beh+
40	MgH^-	magnesium monohydride anion	mgh-
41	MgH⁺	magnesium monohydride cation	mgh+
42	ZnH	Zinc monohydride	znh
43	CaH₂	Calcium Hydride	cah2
44	ZnH₂	Zinc hydride	znh2
45	B	Boron atom	b
46	B^-	Boron atom anion	b-
47	B⁺	Boron atom cation	b+
48	BH^-	boron monohydride anion	bh-
49	BH⁺	boron monohydride cation	bh+
50	AlH	aluminum monohydride	alh
51	AlH^-	aluminum monohydride anion	alh-
52	AlH⁺	aluminum monohydride cation	alh+
53	BH₂	boron dihydride	bh2
54	BH₂^-	boron dihydride anion	bh2-
55	BH₂⁺	Boron dihydride cation	bh2+
56	AlH₂	aluminum dihydride	alh2
57	AlH₂^-	aluminum dihydride anion	alh2-
58	AlH₂⁺	aluminum dihydride cation	alh2+
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃⁺	aluminum trihydride cation	alh3+
61	AlH₄^-	Aluminum tetrahydride anion	alh4-
62	C^-	Carbon atom anion	c-
63	C⁺	Carbon atom cation	c+
64	Si	Silicon atom	si
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 anion	sih2-
75	SiH₂⁺	silicon dihydride cation	sih2+
76	GeH₂^-	germylene anion	geh2-
77	SiH₃^-	Silyl anion	sih3-
78	CD₄	methane-d4	cd4
79	CH₂D₂	methane-d2	ch2d2
80	CH₃D	methane-d	ch3d
81	CH₄⁺	Methane cation	ch4+
82	CHD₃	methane-d3	chd3
83	SiH₄⁺	Silane cation	sih4+
84	SnH₄	Stannane	snh4
85	N^-	Nitrogen atom anion	n-
86	N⁺	Nitrogen atom cation	n+
87	P^-	Phosphorus atom anion	p-
88	P⁺	Phosphorus atom cation	p+
89	Sb	Antimony atom	sb
90	NH	Imidogen	nh
91	NH^-	Imidogen anion	nh-
92	NH⁺	imidogen cation	nh+
93	PH^-	phosphorus monohydride anion	ph-
94	PH⁺	phosphorus monohydride cation	ph+
95	AsH⁺	Arsenic monohydride cation	ash+
96	SbH	Antimony monohydride	sbh
97	ND₂	Amidogen-d2	nd2
98	NH₂^-	amino anion	nh2-
99	PH₂	Phosphino radical	ph2
100	PH₂^-	Phosphino anion	ph2-
101	PH₂⁺	Phosphino cation	ph2+
102	AsH₂	Arsenic dihydride	ash2
103	AsH₂⁺	Arsenic dihydride cation	ash2+
104	ND₃	Ammonia-d3	nd3
105	SbH₃	Stibine	sbh3
106	O^-	Oxygen atom anion	o-
107	O⁺	Oxygen atom cation	o+
108	Cr	Chromium atom	cr
109	Te	Tellurium atom	te
110	Te⁺	Tellurium atom cation	te+
111	DO	Hydroxyl-d	od
112	DS	Mercapto-d	ds
113	TeH	Telluryl radical	teh
114	D₂O	Deuterium oxide	d2o
115	D₂S	Hydrogen sulfide-d2	d2s
116	H₂Te	Hydrogen Telluride	h2te
117	Mn	Manganese atom	mn
118	I	Iodine atom	iodine
119	I^-	Iodine atom anion	iodine-
120	I⁺	Iodine atom cation	iodine+
121	DF	Hydrofluoric acid-d	df
122	DCl	Hydrochloric acid-d	dcl
123	HI	Hydrogen iodide	hi
124	H₂F⁺	dihydrogen fluoride cation	h2f+
125	Ne^-	Neon atom anion	ne-
126	Ne⁺	Neon atom cation	ne+
127	Ar	Argon atom	ar
128	Ar^-	Argon atom anion	ar-
129	Ar⁺	Argon atom cation	ar+
130	Fe	Iron atom	fe
131	Xe	Xenon atom	xe
132	NeH⁺	neon hydrogen cation	neh+
133	XeH⁺	Xenon, protonated	xeh+
134	Co	Cobalt atom	cobalt
135	Ni	Nickel atom	ni
136	Li₂	Lithium diatomic	li2
137	Li₂^-	lithium diatomic anion	li2-
138	Li₂⁺	lithium diatomic cation	li2+
139	NaLi^-	lithium sodium anion	lina-
140	NaLi⁺	lithium sodium cation	lina+
141	LiK	Lithium Potassium	lik
142	NaK	Sodium Potassium	nak
143	K₂	Potassium diatomic	k2
144	Cu₂	Copper diatomic	cu2
145	LiBe	Lithium Beryllium	libe
146	LiMg	Lithium magnesium	limg
147	NaBe	Sodium Beryllium	nabe
148	NaMg	Sodium Magnesium	namg
149	Be₂^-	Beryllium diatomic anion	be2-
150	Be₂⁺	Beryllium diatomic cation	be2+
151	Mg₂^-	magnesium diatomic anion	mg2-
152	Mg₂⁺	magnesium diatomic cation	mg2+
153	B₂^-	Boron diatomic anion	b2-
154	Al₂	Aluminum diatomic	al2
155	Al₂^-	aluminum diatomic anion	al2-
156	Al₂⁺	aluminum diatomic cation	al2+
157	LiBH₄	Lithium borohydride	libh4
158	Al₂H₆	dialane	al2h6
159	LiC	Lithium Carbide	lic
160	BC	boron monocarbide	bc
161	BC^-	boron monocarbide anion	bc-
162	BC⁺	boron monocarbide cation	bc+
163	C₂^-	carbon diatomic anion	c2-
164	SiC^-	silicon monocarbide anion	sic-
165	SiC⁺	silicon monocarbide cation	sic+
166	Si₂	Silicon diatomic	si2
167	Si₂^-	silcon diatomic anion	si2-
168	Si₂⁺	silcon diatomic cation	si2+
169	Ge₂	Germanium diatomic	ge2
170	C₂H⁺	Ethynyl cation	c2h+
171	ZnCH₂	Zinc methylene	znch2
172	CCH₂	vinylidene	vinylidene
173	CuCH₃	monomethyl copper	cuch3
174	ZnCH₃	Zinc monomethyl	znch3
175	CH₃CH	methylmethylene	ch3ch
176	CH₂SiH₂	silaethylene	ch2sih2
177	C₂H₅^-	Ethyl anion	c2h5-
178	C₂H₅⁺	Ethyl cation	c2h5+
179	C₂H₆⁺	ethane cation	c2h6+
180	CH₃SiH₃	methyl silane	ch3sih3
181	GeH₃CH₃	methyl germane	geh3ch3
182	C₂H₇⁺	Ethane, protonated	c2h7+
183	LiN⁺	Lithium Nitride cation	lin+
184	BeN	Beryllium mononitride	ben
185	BeN^-	Beryllium mononitride anion	ben-
186	BN^-	boron nitride anion	bn-
187	AlN^-	aluminum mononitride anion	aln-
188	AlN⁺	aluminum mononitride cation	aln+
189	GaN	Gallium mononitride	gan
190	BN⁺	boron nitride cation	bn+
191	AlN	Aluminum nitride	aln
192	CN⁺	Cyano cation	cn+
193	CP	Carbon monophosphide	cp
194	CP^-	carbon monophosphide anion	cp-
195	CP⁺	carbon monophosphide cation	cp+
196	SiN	Silicon nitride	sin
197	SiN^-	silicon mononitride anion	sin-
198	SiN⁺	silicon mononitride cation	sin+
199	SiP^-	Silicon monophosphide anion	sip-
200	SiP⁺	Silicon monophosphide cation	sip+
201	TiN	Titanium mononitride	tin
202	PN^-	phosphorus nitride anion	pn-
203	PN⁺	phosphorus nitride cation	pn+
204	P₂^-	phosphorus diatomic anion	p2-
205	P₂⁺	phosphorus diatomic cation	p2+
206	AsN	Arsenic mononitride	asn
207	AsP	Arsenic monophosphide	asp
208	SbN	Antimony nitride	sbn
209	As₂	Arsenic diatomic	as2
210	HNB	hydrogen nitrogen boron	hnb
211	HNC	hydrogen isocyanide	hnc
212	HCN^-	Hydrogen cyanide anion	hcn-
213	HCP	Phosphaethyne	hcp
214	NNH	Dinitrogen monohydride	nnh
215	HPO	Hydrogen phosphorus oxide	hpo
216	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
217	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
218	H₂CN⁺	hydrocyanonium cation	h2cn+
219	HCNH	methyleneazane	hcnh
220	HCNH⁺	N-protonated HCN	hcnh+
221	CH₂PH	Phosphaethene	ch3p
222	P₂H₄	Diphosphine	p2h4
223	CH₃PH₂	Methyl phosphine	ch3ph2
224	CH₃NH₃⁺	protonated methylamine	ch3nh3+
225	LiO^-	lithium oxide anion	lio-
226	LiO⁺	lithium oxide cation	lio+
227	NaO^-	sodium oxide anion	nao-
228	NaO⁺	sodium oxide cation	nao+
229	CuO	Copper Monoxide	cuo
230	BeO^-	Beryllium monoxide anion	beo-
231	BeO⁺	Beryllium monoxide cation	beo+
232	BeS	beryllium sulfide	bes
233	MgO	magnesium oxide	mgo
234	MgO^-	magnesium oxide anion	mgo-
235	MgO⁺	magnesium oxide cation	mgo+
236	MgS	magnesium sulfide	mgs
237	MgS^-	magnesium sulfide anion	mgs-
238	MgS⁺	magnesium sulfide cation	mgs+
239	ZnO	zinc monoxide	zno
240	ZnS	Zinc sulfide	zns
241	BeS^-	Beryllium monosulfide anion	bes-
242	BeS⁺	Beryllium monosulfide cation	bes+
243	BO^-	boron monoxide anion	bo-
244	AlO	Aluminum monoxide	alo
245	AlO^-	Aluminum monoxide anion	alo-
246	AlO⁺	aluminum monoxide cation	alo+
247	BS	boron sulfide	bs
248	BS^-	boron monosulfide anion	bs-
249	BS⁺	boron monosulfide cation	bs+
250	AlS	Aluminum sulfide	als
251	AlS^-	aluminum monosulfide anion	als-
252	AlS⁺	aluminum monosulfide cation	als+
253	BO⁺	boron monoxide cation	bo+
254	CS	carbon monosulfide	cs
255	CS^-	carbon monosulfide anion	cs-
256	CS⁺	carbon monosulfide cation	cs+
257	SiO^-	silicon monoxide anion	sio-
258	SiO⁺	silicon monoxide cation	sio+
259	SiS^-	silicon monosulfide anion	sis-
260	SiS⁺	silicon monosulfide cation	sis+
261	CSe^-	Carbon monoselenide anion	cse-
262	CSe⁺	Carbon monoselenide cation	cse+
263	NS^-	nitrogen sulfide anion	ns-
264	NS⁺	nitrogen sulfide cation	ns+
265	PO^-	phosphorus monoxide anion	po-
266	PO⁺	phosphorus monoxide cation	po+
267	PS^-	phosphorus monosulfide anion	ps-
268	PS⁺	phosphorus monosulfide cation	ps+
269	AsO	Arsenic monoxide	aso
270	SO^-	sulfur monoxide anion	so-
271	S₂^-	sulfur diatomic anion	s2-
272	S₂⁺	sulfur diatomic cation	s2+
273	SeO^-	selenium monoxide anion	seo-
274	SeO⁺	selenium monoxide cation	seo+
275	SeS	Selenium monosulfide	ses
276	SeS^-	selenium monosulfide anion	ses-
277	SeS⁺	selenium monosulfide cation	ses+
278	TeO	Tellurium monoxide	teo
279	Se₂^-	selenium diatomic anion	se2-
280	Se₂⁺	selenium diatomic cation	se2+
281	Te₂	Tellurium diatomic	te2
282	NaOH	sodium hydroxide	naoh
283	MgOH	magnesium hydroxide	mgoh
284	CaOH	Calcium monohydroxide	caoh
285	HCS	Thioformyl radical	hcs
286	HCS^-	Thioformyl anion	hcs-
287	HCS⁺	Thioformyl cation	hcs+
288	HNO^-	Nitrosyl hydride anion	hno-
289	HNS	Sulfur imide	hns
290	HNS^-	Sulfur imide anion	hns-
291	HO₂^-	Hydroperoxy anion	ho2-
292	HS₂	Thiosulfeno radical	hs2
293	HOCH	hydroxycarbene	hoch
294	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
295	CH₃O	Methoxy radical	ch3o
296	CH₃S	thiomethoxy	ch3s
297	NH₃O	Ammonia Oxide	nh3o
298	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
299	CH₃SeH	Methane selenol	ch3seh
300	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
301	H₂ONH₃	Water Ammonia Dimer	h2onh3
302	LiCl^-	lithium chloride anion	licl-
303	LiCl⁺	lithium chloride cation	licl+
304	NaF^-	sodium fluoride anion	naf-
305	KF	Potassium Fluoride	kf
306	NaCl^-	sodium chloride anion	nacl-
307	NaCl⁺	sodium chloride cation	nacl+
308	KCl	Potassium Chloride	kcl
309	CuF	Copper monofluoride	cuf
310	LiBr^-	lithium bromide anion	libr-
311	LiBr⁺	lithium bromide cation	libr+
312	CuCl	Copper monochloride	cucl
313	NaBr	Sodium Bromide	nabr
314	NaBr^-	sodium bromide anion	nabr-
315	NaBr⁺	sodium bromide cation	nabr+
316	KBr	Potassium Bromide	kbr
317	KI	Potassium Iodide	ki
318	LiF^-	lithium fluoride anion	lif-
319	BeF	Beryllium monofluoride	bef
320	BeF^-	Beryllium monofluoride anion	bef-
321	BeF⁺	Beryllium monofluoride cation	bef+
322	BeCl	beryllium monochloride	becl
323	MgF	Magnesium monofluoride	mgf
324	MgF^-	magnesium fluoride anion	mgf-
325	CaF	Calcium monofluoride	caf
326	MgCl	magnesium monochloride	mgcl
327	MgCl^-	magnesium monochloride anion	mgcl-
328	MgCl⁺	magnesium monochloride cation	mgcl+
329	CaCl	calcium monochloride	cacl
330	ZnF^-	Zinc monofluoride anion	znf-
331	ZnF⁺	Zinc monofluoride cation	znf+
332	ZnCl	Zinc monochloride	zncl
333	BeCl^-	beryllium monochloride anion	becl-
334	BeCl⁺	beryllium monochloride cation	becl+
335	BF^-	Boron monofluoride anion	bf-
336	BF⁺	Boron monofluoride cation	bf+
337	AlF^-	Aluminum monofluoride anion	alf-
338	AlF⁺	Aluminum monofluoride cation	alf+
339	BCl	boron monochloride	bcl
340	BCl^-	boron monochloride anion	bcl-
341	BCl⁺	boron monochloride cation	bcl+
342	AlCl^-	aluminum monochloride anion	alcl-
343	AlCl⁺	aluminum monochloride cation	alcl+
344	BBr	Boron monobromide	bbr
345	AlI	Aluminum monoiodide	ali
346	CF^-	carbon monofluoride anion	cf-
347	CF⁺	carbon monofluoride cation	cf+
348	CCl	carbon monochloride	ccl
349	CCl^-	carbon monochloride anion	ccl-
350	CCl⁺	carbon monochloride cation	ccl+
351	SiF^-	silicon monofluoride anion	sif-
352	SiCl^-	silicon monochloride anion	sicl-
353	SiCl⁺	silicon monochloride cation	sicl+
354	NF	nitrogen fluoride	nf
355	NF^-	nitrogen monofluorine anion	nf-
356	NF⁺	nitrogen monofluoirde cation	nf+
357	NCl^-	nitrogen monochloride anion	ncl-
358	NCl⁺	nitrogen monochloride cation	ncl+
359	PF	phosphorus monofluoride	pf
360	PF^-	phosphorus monofluoride anion	pf-
361	PF⁺	phosphorus monofluoride cation	pf+
362	PCl	phosphorus chloride	pcl
363	PCl^-	phosphorus monochloride anion	pcl-
364	PCl⁺	phosphorus monochloride cation	pcl+
365	NBr	nitrogen monobromide	nbr
366	SbF	Antimony monofluoride	sbf
367	SbCl	Antimony monochloride	sbcl
368	FO^-	flourine oxide anion	fo-
369	FO⁺	fluorine monoxide cation	fo+
370	ClO^-	chlorine monoxide anion	clo-
371	SF^-	sulfur monofluoride anion	sf-
372	SCl^-	sulfur monochloride anion	scl-
373	BrO^-	Bromine monoxide anion	bro-
374	IO	Iodine monoxide	io
375	ClF^-	clorine monofluoride anion	clf-
376	BrF^-	bromine fluoride anion	brf-
377	BrF⁺	bromine fluoride cation	brf+
378	BrCl^-	bromine chloride anion	brcl-
379	BrCl⁺	bromine chloride cation	brcl+
380	IF	Iodine monofluoride	if
381	ICl	Iodine monochloride	icl
382	IBr	Iodine monobromide	ibr
383	I₂	Iodine diatomic	i2
384	HCCl	Chloromethylene	hccl
385	CHBr	bromomethylene	chbr
386	DOCl	Hypochlorous acid-d	docl
387	HOBr⁺	Hypobromous acid cation	hobr+
388	HOI	Hypoiodous acid	hoi
389	FHF	Hydrogen difluoride	fhf
390	FHF^-	Hydrogen difluoride anion	fhf-
391	NH₂F	monofluoroamine	nh2f
392	H₂F₂	Hydrogen fluoride dimer	h2f2
393	CD₃F	methylfluoride-d3	cd3f
394	CD₃Cl	methyl chloride d3	cd3cl
395	CH₃I	methyl iodide	ch3i
396	SiH₃I	Silyl Iodide	sih3i
397	Ne₂	Neon diatomic	ne2
398	C₃⁺	carbon trimer cation	c3+
399	C₃H₃	Propargyl radical	propargyl
400	C₃H₃^-	Propargyl anion	c3h3-
401	C₃H₃⁺	cyclopropenyl cation	cpr+
402	C₃H₃⁺	Propargyl cation	c3h3+
403	C₃H₅⁺	Allyl cation	allyl+
404	CH₃CHCH	1-propenyl radical	ch3chch
405	Zn(CH₃)₂	dimethyl zinc	dmz
406	SiH₂(CH₃)₂	dimethylsilane	dms
407	CuCN	Copper cyanide	cucn
408	N₃^-	azide anion	n3-
409	HCNN	diazomethyl radical	hcnn
410	CH₂N₂	diazirine	ch2n2
411	CH₂NN	diazomethane	ch2nn
412	CH₃CN⁺	Acetonitrile cation	ch3cn+
413	CH₃NC	methyl isocyanide	ch3nc
414	CH₃CHN	methylmethaniminyl radical	ch3chn
415	NHCHNH₂	aminomethanimine	cn2h4
416	C₂H₅N	Aziridine	c2h5n
417	CH₂CHNH₂	aminoethene	aminoethene
418	CH₂NCH₃	N-methylmethanimine	nmm
419	NH₂BHNH₂	diaminoborane	nh2bhnh2
420	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
421	CH₃NHCH₃	Dimethylamine	ch3nhch3
422	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
423	Li₂O⁺	dilithium oxide cation	li2o+
424	CNO^-	fulminate	cno-
425	NCO^-	cyanate	nco-
426	SCN	thiocyanato radical	scn
427	SCN^-	thiocyanide anion	scn-
428	BO₂	Boron dioxide	bo2
429	BO₂^-	Boron dioxide anion	bo2-
430	BO₂⁺	Boron dioxide cation	bo2+
431	N₂O⁺	Nitrous oxide cation	n2o+
432	NNS	Nitrogen sulfide	nns
433	PPO	Phosphorus oxide phosphide	ppo
434	CO₂^-	Carbon dioxide anion	co2-
435	CO₂⁺	Carbon dioxide cation	co2+
436	OCS⁺	Carbonyl sulfide cation	cos+
437	SiO₂	silicon dioxide	sio2
438	CS₂^-	Carbon disulfide anion	cs2-
439	CS₂⁺	Carbon disulfide cation	cs2+
440	GeS₂	Germanium disulfide	ges2
441	SCTe	Carbon sulfide Telluride	scte
442	NO₂^-	Nitrogen dioxide anion	no2-
443	PO₂	Phosphorus dioxide	po2
444	PO₂^-	Phosphorus dioxide anion	po2-
445	PO₂⁺	Phosphorus dioxide cation	po2+
446	AsO₂	Aresenic dioxide	aso2
447	O₃^-	Ozone anion	o3-
448	O₃⁺	Ozone cation	o3+
449	SO₂^-	Sulfur dioxide anion	so2-
450	SO₂⁺	Sulfur dioxide cation	so2+
451	S₃^-	Sulfur trimer anion	s3-
452	TeO₂	Tellurium Dioxide	teo2
453	CS₂H⁺	Carbon disulfide, protonated	cs2h+
454	HNCO	Isocyanic acid	hnco
455	HOCN	cyanic acid	hocn
456	HCO₂^-	formate anion	hco2-
457	HNNO	nitrosoazane	hnno
458	HCOO	formate neutral radical	hcoo
459	HOCO⁺	Hydrocarboxyl cation	hoco+
460	HNO₂	Nitrous acid	hno2
461	HNO₂⁺	nitrous acid cation	hno2+
462	CH₂CO⁺	Ketene cation	ch2co+
463	HCCOH	ethynol	hccoh
464	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
465	CH₂O₂	Dioxirane	diox
466	H₂O₃	Hydrogen trioxide	h2o3
467	NaOCH₃	Sodium methoxide	naoch3
468	CH₂CHO	Vinyloxy radical	ch2cho
469	CH₃CO	Acetyl radical	ch3co
470	CH₃CO^-	Acetyl anion	ch3co-
471	CH₃CO⁺	acetyl cation	ch3co+
472	CHONH₂	formamide	formamide
473	CH₂OOH	CH2OOH radical	ch2ooh
474	CH₃OO	methylperoxy radical	ch3oo
475	CH₃OO^-	methylperoxy anion	ch3oo-
476	CH₃OO⁺	methylperoxy cation	ch3oo+
477	CH₂CHOH	ethenol	ch2choh
478	H₂CONH₂⁺	protonated formamide	h2conh2+
479	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
480	CH₂(OH)₂	methanediol	ch2o2h2
481	CH₃OOH	Methyl peroxide	ch3ooh
482	H₂OH₂CO	water formaldehyde dimer	h2oh2co
483	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
484	CH₃CH₂O	Ethoxy radical	ethoxy
485	CH₃OCH₂	methoxymethyl radical	ch3och2
486	CH₃OHH₂O	methanol water dimer	ch3ohh2o
487	H₂OCH₃OH	water methanol dimer	h2och3oh
488	ZnF₂	Zinc difluoride	znf2
489	FCN	Cyanogen fluoride	fcn
490	ClCN	chlorocyanogen	clcn
491	BeF₂	Beryllium fluoride	bef2
492	MgF₂	Magnesium fluoride	mgf2
493	BeCl₂	Beryllium chloride	becl2
494	MgCl₂	Magnesium dichloride	mgcl2
495	CaCl₂	Calcium Chloride	cacl2
496	ZnCl₂	Zinc dichloride	zncl2
497	CaF₂	Calcium difluoride	caf2
498	BrNO	Nitrosyl bromide	brno
499	INO	Nitrosyl iodide	ino
500	CF₂^-	Difluoromethylene anion	cf2-
501	CF₂⁺	Difluoromethylene cation	cf2+
502	CCl₂	dichloromethylene	ccl2
503	CCl₂^-	dichloromethylene anion	ccl2-
504	CCl₂⁺	dichloromethylene cation	ccl2+
505	SiCl₂	Dichlorosilylene	sicl2
506	GeF₂	Germanium difluoride	gef2
507	FOO	Dioxygen monofluoride radical	foo
508	ClOO	chloroperoxy radical	cloo
509	ClOO⁺	chloroperoxy cation	cloo+
510	OClO⁺	Chlorine dioxide cation	oclo+
511	ClS₂	Sulfur chloride	cls2
512	NF₂	Difluoroamino radical	nf2
513	NF₂⁺	Difluoroamino cation	nf2+
514	F₂O	Difluorine monoxide	f2o
515	SF₂^-	sulfur difluoride anion	sf2-
516	SF₂⁺	sulfur difluoride cation	sf2+
517	Cl₂O	Dichlorine monoxide	cl2o
518	BrOCl	Bromine hypochlorite	brocl
519	BrOBr	Bromine oxide	brobr
520	F₃^-	trifluoride anion	f3-
521	Cl₃^-	trichloride anion	cl3-
522	I₃^-	triiodide	i3-
523	HCCF⁺	fluoroacetylene cation	hccf+
524	HFCO	formyl fluoride	hfco
525	COHCl	Formyl chloride	cohcl
526	COHBr	Formyl bromide	cohbr
527	BHF₂	Difluoroborane	bhf2
528	BHCl₂	Borane, dichloro-	bhcl2
529	HOClO	Chlorous acid	hoclo
530	CH₂FCl	fluorochloromethane	ch2fcl
531	CH₂ClI	chloroiodomethane	ch2cli
532	CH₂BrI	bromoiodomethane	ch2bri
533	CH₂CHF⁺	fluoroethene cation	ch2chf+
534	C₂H₃Cl	Ethene, chloro-	ch2chcl
535	C₂H₃Br	vinyl bromide	c2h3br
536	C₂H₃I	Vinyl iodide	c2h3i
537	CH₃OCl	methyl hypochlorite	ch3ocl
538	C₂H₅F	fluoroethane	c2h5f
539	CH₃CH₂Cl	Ethyl chloride	c2h5cl
540	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
541	KrF₂	Krypton difluoride	krf2
542	XeF₂	Xenon difluoride	xef2
543	C₄⁺	Carbon tetramer cation	c4+
544	C₂H₃CCH	1-Buten-3-yne	c2h3cch
545	C₄H₄	cyclobutadiene	cbd
546	H₂CCCCH₂	Butatriene	h2cccch2
547	C₄H₆	Cyclobutene	c822355
548	C₄H₆	Methylenecyclopropane	c6142730
549	CH₂CCHCH₃	1,2-Butadiene	butad12
550	CH₂CHCHCH₂	1,3-Butadiene	c106990
551	CH₃CCCH₃	2-Butyne	c503173
552	CH₃CHCHCH₂	methylallyl radical	c4h7
553	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
554	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
555	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
556	B(CH₃)₃	trimethylborane	bme3
557	Al(CH₃)₃	trimethyl aluminum	tma
558	C(CH₃)₃	Tert-butyl radical	tbutyl
559	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
560	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
561	CH₃CH(CH₃)CH₃	Isobutane	isobutane
562	SiH(CH₃)₃	trimethylsilane	trimsi
563	C₂N₂⁺	Cyanogen cation	c2n2+
564	P₄	Phosphorus tetramer	p4
565	HCCCN	Cyanoacetylene	hcccn
566	C₃H₃N	acrylonitrile	ch2chcn
567	CH₅N₃	Guanidine	guanidine
568	CH₆N₃⁺	guanidinium	ch6n3+
569	C₃H₇N	Cyclopropylamine	cpram
570	C₃H₇N	Azetidine	azet
571	C₂H₈N₂	Ethylenediamine	ethdiam
572	CH₃NHNHCH₃	dimethyl hydrazine	dmh
573	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
574	N(CH₃)₃	Trimethylamine	trimeam
575	As(CH₃)₃	trimethyl arsine	tmas
576	Li₂O₂	dilithium dioxide	li2o2
577	Na₂O₂	disodium dioxide	na2o2
578	B₂O₂	Diboron dioxide	b2o2
579	CO₃^--	carbonate	co3--
580	NO₃	Nitrogen trioxide	no3
581	NO₃⁺	nitrogen trioxide cation	no3+
582	SO₃^-	Sulfur trioxide anion	so3-
583	SO₃⁺	Sulfur trioxide cation	so3+
584	SeO₃	selenium trioxide	seo3
585	TeO₃	Tellurium trioxide	teo3
586	HCO₃^-	bicarbonate anion	hco3-
587	HSO₃	Hydroxysulfonyl radical	hso3
588	C₂H₂CO	cyclopropenone	c2h2co
589	HCCCHO	2-propynal	hcccho
590	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
591	H₂CO₃	Carbonic acid	h2co3
592	H₂CS₃	thiocarbonic acid	h2cs3
593	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
594	CH₃COO^-	acetate anion	ch3coo-
595	CH₃ONO	Methyl nitrite	ch3ono
596	H₃BO₃	Boric acid	h3bo3
597	H₃CO₃⁺	carbonic acid, protonated	h3co3+
598	C₃H₄O	2-Propyn-1-ol	c107197
599	C₃H₄O	allenol	c9000071
600	C₃H₄O	Cyclopropanone	cpone
601	C₃H₄O	Methylketene	c6004440
602	NH₂CONH₂⁺	Urea cation	urea+
603	NH₂CSNH₂	Thiourea	thiourea
604	C₂H₄O₂	1,3-dioxetane	c2h4o2
605	CH₃COOH	Acetic acid	ch3cooh
606	CH₃OCHO	methyl formate	ch3ocho
607	CHOCH₂OH	hydroxy acetaldehyde	haa
608	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
609	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
610	HCOOHH₂O	Formic acid water dimer	hcoohh2o
611	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
612	CH₃CONH₂	Acetamide	acetamide
613	C₂H₅OO	ethylperoxy radical	c2h5oo
614	C₃H₆O	Propylene oxide	prox
615	CH₃COCH₃^-	acetone anion	ch3coch3-
616	C₃H₆S	Thietane	thietane
617	C₃H₆S	Thiirane, methyl-	methiirane
618	CH₃CSCH₃	Thioacetone	ch3csch3
619	C₂H₆O₂	1,2-Ethanediol	ethdiol
620	CH₃OOCH₃	dimethylperoxide	dmp
621	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
622	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
623	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
624	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
625	C₃H₇SH	1-Propanethiol	prsh
626	CH₃CHSHCH₃	2-Propanethiol	isoprsh
627	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
628	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
629	Na₂F₂	Sodium Fluoride Dimer	na2f2
630	Na₂Cl₂	Disodium dichloride	na2cl2
631	C₂F₂	difluoroacetylene	c2f2
632	C₂Cl₂	dichloroacetylene	c2cl2
633	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
634	ClNO₂	Nitryl chloride	clno2
635	BrONO	Bromine nitrite	brono
636	N₂F₂	(Z)-Difluorodiazene	n2f2_z
637	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
638	COFCl	Carbonic chloride fluoride	cofcl
639	CCl₂O	Phosgene	cl2co
640	Cl₂CS	Thiophosgene	cl2cs
641	COBr₂	Carbonic dibromide	cobr2
642	BF₃	Borane, trifluoro-	bf3
643	BF₃^-	Borane, trifluoro- anion	bf3-
644	AlF₃	Aluminum trifluoride	alf3
645	AlF₂Cl	Aluminum chloride difluoride	alclf2
646	AlFCl₂	Aluminum dichloride fluoride	alcl2f
647	AlCl₃	Aluminum trichloride	alcl3
648	BBr₃	Boron tribromide	bbr3
649	AlBr₃	Aluminum Bromide	albr3
650	ClO₃	Chlorine trioxide	clo3
651	ClO₃^-	chlorate anion	clo3-
652	BrO₃^-	Bromate anion	bro3-
653	CF₃	Trifluoromethyl radical	cf3
654	CCl₃	Trichloromethyl radical	ccl3
655	CCl₃^-	Trichloromethyl anion	ccl3-
656	CCl₃⁺	Trichloromethyl cation	ccl3+
657	SiCl₃	trichlorosilyl radical	sicl3
658	SiCl₃⁺	trichlorosilyl cation	sicl3+
659	FOOF	Perfluoroperoxide	foof
660	F₂SO	Thionyl Fluoride	f2so
661	FSSF	Difluorodisulfane	fssf
662	S₂F₂	Thio-thionyl fluoride	s2f2
663	SOCl₂	thionyl chloride	socl2
664	SeOCl₂	selenium oxychloride	seocl2
665	NF₃^-	Nitrogen trifluoride anion	nf3-
666	NF₃⁺	Nitrogen trifluoride cation	nf3+
667	PF₃	Phosphorus trifluoride	pf3
668	AsF₃	Arsenic trifluoride	asf3
669	PCl₃	Phosphorus trichloride	pcl3
670	SbF₃	Antimony Trifluoride	sbf3
671	SbCl₃	Antimony Trichloride	sbcl3
672	PBr₃	Phosphorus tribromide	pbr3
673	AsBr₃	Arsenic tribromide	asbr3
674	ClSSCl	Disulfur dichloride	s2cl2
675	SF₃	Sulfur trifluoride	sf3
676	BrF₃	Bromine trifluoride	brf3
677	IF₃	iodone trifluoride	if3
678	CHF₂Cl	difluorochloromethane	chf2cl
679	CHFCl₂	fluorodichloromethane	chfcl2
680	CDCl₃	trichloromethane-d	cdcl3
681	SiHCl₃	Trichlorosilane	sihcl3
682	CHF₂I	difluoroiodomethane	chf2i
683	CHFClI	fluorochloroiodomethane	chfcli
684	CHCl₂I	dichloroiodomethane	chcl2i
685	CHClBr₂	Methane, dibromochloro-	chclbr2
686	CHBr₃	bromoform	chbr3
687	CHI₃	Iodoform	chi3
688	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
689	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
690	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
691	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
692	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
693	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
694	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
695	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
696	CH₃COF	Acetyl fluoride	ch3cof
697	CH₂ClCHO	chloroacetaldehyde	ch2clcho
698	CH₃COCl	Acetyl Chloride	ch3cocl
699	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
700	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
701	CH₂CFCH₃	2-fluoropropene	2fpro
702	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
703	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
704	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
705	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
706	CH₃CH₂CH₂Br	n-propyl bromide	prbr
707	CH₃CHBrCH₃	i-propyl bromide	iprbr
708	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
709	C₅H₅	cyclopentadienyl radical	c5h5
710	C₅H₅^-	cylopentadienyl anion	c5h5-
711	C₅H₆	1,3-Cyclopentadiene	c542927
712	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
713	C₅H₆	3-Penten-1-yne, (E)-	c2004695
714	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
715	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
716	C₅H₆	Cyclopropylacetylene	c6746947
717	C₅H₇	1,3-pentadienyl radical	pdyl
718	C₅H₇	cyclopentenyl radical	cpyl
719	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
720	C₅H₈	1,2-Pentadiene	c591957
721	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
722	C₅H₈	1,3-Pentadiene, (E)-	c2004708
723	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
724	C₅H₈	1,4-Pentadiene	c591935
725	C₅H₈	1-pentyne	a1pentyne
726	C₅H₈	2,3-Pentadiene	c591968
727	C₅H₈	Cyclobutane, methylene-	c1120565
728	C₅H₈	Cyclopentene	c142290
729	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
730	C₅H₁₀	1-Butene, 2-methyl-	c563462
731	C₅H₁₀	2-Butene, 2-methyl-	c513359
732	C₅H₁₀	2-Pentene, (E)-	c646048
733	C₅H₁₀	2-Pentene, (Z)-	c627203
734	C₅H₁₀	Cyclopentane	c287923
735	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
736	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
737	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
738	C₅H₁₂	Butane, 2-methyl-	buta2
739	C₅H₁₂	Pentane	pentane
740	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
741	Si(CH₃)₄	tetramethylsilane	tms
742	N₂O₃	Dinitrogen trioxide	n2o3
743	C₃H₂N₂	Malononitrile	c3h2n2
744	C₂H₃N₃	1H-1,2,4-Triazole	c288880
745	C₃H₄N₂	1H-Pyrazole	1hpyraz
746	C₄H₅N	(E)-2-Butenenitrile	c627269
747	C₄H₅N	(Z)-2-Butenenitrile	c1190767
748	C₄H₅N	2H-pyrrole	pyrrole2
749	C₄H₅N	3H-pyrrole	pyrrole3
750	C₄H₅N	Cyclopropanecarbonitrile	c5500210
751	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
752	C₃H₆N₂	3-Aminopropionitrile	c151188
753	C₅H₈	Bicyclo[2.1.0]pentane	c185944
754	C₅H₈	Spiropentane	c157404
755	C₄H₉N	Cyclobutylamine	cbam
756	C₄H₉N	Pyrrolidine	pyrrolidine
757	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
758	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
759	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
760	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
761	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
762	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
763	C₃O₂⁺	Carbon suboxide cation	c3o2+
764	CaCO₃	Calcium Carbonate	caco3
765	PO₄^---	phosphate	po4---
766	SO₄^--	sulfate	so4--
767	HOONO₂	peroxy nitric acid	hoono2
768	HSO₄^-	bisulfate anion	hso4-
769	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
770	C₃H₂O₂	Propiolic acid	c3h2o2
771	CHOCOOH	oxo acetic acid	oaa
772	H₂SO₄	Sulfuric acid	h2so4
773	H₂SeO₄	Selenic acid	h2seo4
774	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
775	CH₃NO₃	Methyl nitrate	ch3no3
776	H₃PO₄	Phosphoric Acid	h3po4
777	C₄H₄O⁺	Furan cation	furan+
778	C₄H₄S	Thiophene	furans
779	C₃H₄O₂	β–Propiolactone	beta
780	C₃H₄O₂	2-Propenoic acid	propenoic2
781	C₃H₄O₂	Methyl glyoxal	megly
782	C₃H₄O₂	propanedial	propanedial
783	C₃H₄O₂	propenalol	propenalol
784	HOCHCCHOH	allenediol	aldiol
785	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
786	C₂H₄O₃	trioxolane124	triox
787	HOCH₂COOH	Hydroxyacetic acid	hac
788	CH₂CHCONH₂	Acrylamide	c79061
789	CH₅N₃S	Hydrazinecarbothioamide	c79196
790	H₂NCH₂COOH	Glycine	glycine
791	C₄H₆O	cis-2-butenal	butenal2c
792	C₄H₆O	Cyclobutanone	cbutone
793	C₄H₆O	Furan, 2,3-dihydro-	furan23h
794	C₄H₆O	Furan, 2,5-dihydro-	furan25h
795	CH₂CHOCHCH₂	Vinyl ether	vinylether
796	CHOCHCHCH₃	2-Butenal	butenal2
797	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
798	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
799	C₂H₆N₂O	Urea, methyl-	c598505
800	C₃H₆O₂	1,3-Dioxolane	dioxolane
801	CH₃CH₂COOH	Propanoic Acid	propanoic
802	CH₃COOCH₃	methyl acetate	aame
803	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
804	C₃H₇NO	dimethylformamide	dmf
805	C₃H₇NO	Propanamide	propanam
806	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
807	C₄H₈O	Cyclobutanol	c2919235
808	C₄H₈O	Furan, tetrahydro-	thf
809	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
810	CH₃COCH₂CH₃	2-Butanone	buta2one
811	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
812	CHOCH₂CH₂CH₃	Butanal	butanal
813	C₃H₈O₂	1,3-Propanediol	c504632
814	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
815	C₃H₈O₂	Methane, dimethoxy-	c109875
816	C₃H₈O₂	Propylene glycol	c57556
817	C₃H₈S₂	1,3-Propanedithiol	c109808
818	C₄H₁₀O	1-Butanol	butanol1
819	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
820	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
821	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
822	C₄H₁₀O	Propane, 2-methoxy-	c598538
823	C₄H₁₀O⁺	1-Butanol cation	butanol1+
824	C₂H₅SC₂H₅	Diethyl sulfide	etset
825	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
826	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
827	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
828	FNO₃	Fluorine nitrate	fno3
829	ClONO₂	Chlorine nitrate	clono2
830	TiCl₄	Titanium tetrachloride	ticl4
831	ClO₄^-	perchlorate anion	clo4-
832	BF₄^-	tetrafluoroboron anion	bf4-
833	ClFO₃	Perchloryl fluoride	clfo3
834	SO₂F₂	Sulfuryl fluoride	so2f2
835	SO₂Cl₂	Sulfuryl chloride	so2cl2
836	F₃NO	Nitrogen trifluoride oxide	f3no
837	F₃PO	Phosphoryl fluoride	pf3o
838	Cl₃PO	Phosphoryl chloride	pcl3o
839	CF₄	Carbon tetrafluoride	cf4
840	SiF₄	Silicon tetrafluoride	sif4
841	CFCl₃	Trichloromonofluoromethane	cfcl3
842	CCl₄⁺	Carbon tetrachloride cation	ccl4+
843	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
844	SiCl₄	Silane, tetrachloro-	sicl4
845	CF₃I	trifluoroiodomethane	cf3i
846	CBrCl₃	Methane, bromotrichloro-	cbrcl3
847	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
848	GeCl₄	Germanium Tetrachloride	gecl4
849	CFClBrI	fluorochlorobromoiodomethane	cfclbri
850	CF₂I₂	difluorodiiodomethane	cf2i2
851	CCl₂I₂	dichlorodiiodomethane	ccl2i2
852	CBr₃I	tribromoiododmethane	cbr3i
853	CI₄	tetraiodomethane	ci4
854	SiI₄	silicon tetraiodide	sii4
855	C₂HF₃	Trifluoroethylene	c2hf3
856	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
857	CHClCCl₂	Trichloroethylene	chclccl2
858	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
859	HClO₄	perchloric acid	hclo4
860	HSO₃F	Fluorosulfonic acid	hso3f
861	CF₃OH	trifluoromethanol	cf3oh
862	CHClCCHCl	1,3-dichloroallene	chclcchcl
863	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
864	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
865	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
866	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
867	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
868	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
869	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
870	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
871	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
872	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
873	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
874	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
875	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
876	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
877	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
878	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
879	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
880	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
881	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
882	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
883	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
884	C₄H₉F	1-fluorobutane	butaf1
885	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
886	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
887	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
888	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
889	XeF₄	Xenon tetrafluoride	xef4
890	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
891	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
892	C₆H₄	Benzyne	benzyne
893	C₆H₅	phenyl	phenyl
894	C₆H₅^-	phenyl anion	phenyl-
895	C₆H₆	2,4-Hexadiyne	hexadiyne
896	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
897	C₆H₆⁺	Benzene cation	c6h6+
898	C₆H₈	(E)-hexa-1,3,5-triene	c821078
899	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
900	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
901	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
902	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
903	C₆H₈	3-Methylenecyclopentene	c930267
904	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
905	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
906	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
907	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
908	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
909	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
910	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
911	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
912	C₆H₁₀	1-Hexyne	hexyne1
913	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
914	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
915	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
916	C₆H₁₀	2-Hexyne	c764352
917	C₆H₁₀	cyclohexene	cyclohexene
918	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
919	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
920	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
921	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
922	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
923	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
924	C₆H₁₂	(E)-2-Hexene	e2hexene
925	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
926	C₆H₁₂	(E)-hex-3-ene	e3hexene
927	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
928	C₆H₁₂	(Z)-hex-2-ene	z2hexene
929	C₆H₁₂	(Z)-hex-3-ene	z3hexene
930	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
931	C₆H₁₂	3-methylenepentane	c760214
932	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
933	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
934	C₆H₁₂	Cyclohexane	cyclohexane
935	C₆H₁₂	Cyclopentane, methyl-	c96377
936	C₆H₁₂	Ethylcyclobutane	c4806615
937	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
938	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
939	C₆H₁₄	Hexane	hexane
940	C₆H₁₄	Pentane, 2-methyl-	penta2
941	C₆H₁₄	Pentane, 3-methyl-	penta3
942	C₄N₂	2-Butynedinitrile	c4n2
943	C₂H₂N₄	sym-tetrazine	ttz
944	C₃H₃N₃	1,3,5-Triazine	triazine135
945	CH₃N₅	5-Aminotetrazole	c4418615
946	C₄H₄N₂	1,3-Diazine	diazine13
947	C₄H₄N₂	Pyrazine	pyrazine
948	C₄H₄N₂	Pyridazine	pyridazine
949	C₄H₄N₂	Succinonitrile	c110612
950	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
951	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
952	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
953	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
954	C₅H₅N	E-2,4-pentadienenitrile	bdcn
955	C₅H₅N	Pyridine	pyridine
956	B₃N₃H₆	borazine	borazine
957	C₆H₆	Fulvene	fulvene
958	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
959	C₅H₇N	(E)-2-Pentenenitrile	c26294984
960	C₅H₇N	(E)-3-Pentenenitrile	c16529661
961	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
962	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
963	C₅H₇N	Cyclobutanecarbonitrile	c4426113
964	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
965	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
966	C₅H₉N	Pentanenitrile	c110598
967	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
968	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
969	C₅H₁₁N	Cyclopentanamine	cypentam
970	C₅H₁₁N	Piperidine	piper
971	C₄H₁₂N₂	1,2-Butanediamine	c4426486
972	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
973	Li₂CO₃	Lithium Carbonate	li2co3
974	Na₂CO₃	Sodium Carbonate	na2co3
975	C₂O₄^--	oxalate anion	c2o4
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	CF₃COOH	trifluoroacetic acid	cf3cooh
1084	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1085	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1086	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1087	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1088	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1089	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1090	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1091	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1092	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1093	C₆H₅CH₂	benzyl radical	benzyl
1094	C₆H₅CH₃	toluene	toluene
1095	C₇H₈	cycloheptatriene	cht
1096	C₇H₈	Norbornadiene	norbor
1097	C₇H₈	Quadricyclane	qucy
1098	C₇H₁₂	Norbornane	nor
1099	C₇H₁₄	cycloheptane	c7h14
1100	C₇H₁₆	2-methylhexane	2mhex
1101	C₇H₁₆	3-methylhexane	hex3m
1102	C₇H₁₆	heptane	heptane
1103	C₆H₇N	2-Methylpyridine	mp
1104	C₆H₅NH₂	aniline	aniline
1105	C₆H₁₃N	2-Methylpiperidine	pip2m
1106	C₆H₁₃N	cyclohexanamine	cham
1107	C₆H₁₅N	triethylamine	tea
1108	N₂O₅	Dinitrogen pentoxide	n2o5
1109	C₄H₂O₃	Maleic Anhydride	malan
1110	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1111	C₆H₅O	phenoxy radical	phenoxy
1112	C₅H₅NO	2(1H)-Pyridinone	c72762006
1113	C₅H₅NO	2(3H)-Pyridinone	c9000048
1114	C₅H₅NO	2(5H)-Pyridinone	c9000037
1115	C₅H₅NO	2-Pyridinol	c109104
1116	C₅H₅NO	3(2H)-Pyridinone	c9000004
1117	C₅H₅NO	3(4H)-Pyridinone	c9000026
1118	C₅H₅NO	3(6H)-Pyridinone	c9000015
1119	C₅H₅NO	3-Pyridinol	c109002
1120	C₅H₅NO	4(1H)-Pryidinone	c9000060
1121	C₅H₅NO	4(3H)-Pryidinone	c9000059
1122	C₅H₅NO	4-Pyridinol	c626642
1123	C₆H₅OH	phenol	phenol
1124	C₆H₆O	2,4-Cyclohexadienone	c24599573
1125	C₆H₅SH	Benzenethiol	phsh
1126	C₄H₈O₂S	Sulfolane	sulfolane
1127	CH(C₂H₃)₃	trivinyl methane	tvm
1128	C₆H₁₀O	cyclohexanone	chexo
1129	C₆H₁₂O	hexanal	c6h12o
1130	C₃H₇OC₃H₇	di-n-propyl ether	propr
1131	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1132	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1133	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1134	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1135	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1136	C₆H₅F	Fluorobenzene	bzf
1137	C₆H₅Cl	chlorobenzene	bzcl
1138	C₆H₅Br	bromobenzene	bzbr
1139	C₈H₆	Calicene	calicene
1140	C₆H₅CCH	phenylacetylene	phac
1141	C₈H₆	benzocyclobutadiene	bcbd
1142	C₈H₆	Pentalene	pentalene
1143	C₆H₅CHCH₂	Styrene	styrene
1144	C₈H₈	cyclooctatetraene	cot
1145	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1146	CH₃C₆H₄CH₃	meta-xylene	mxylene
1147	CH₃C₆H₄CH₃	paraxylene	pxylene
1148	C₈H₁₆	cyclooctane	cyclooct
1149	C₈H₁₈	Octane	c8h18
1150	C₆H₅CN	phenyl cyanide	phcn
1151	C₄O₄^--	squarate dianion	c4o4--
1152	S₈	Octasulfur	s8
1153	C₆H₄O₂	parabenzoquinone	pbq
1154	C₄H₄N₂O₂	Uracil	uracil
1155	C₆H₅OCH₃	Anisole	anisole
1156	C₆H₁₂O₂	Methyl pivalate	c598981
1157	C₆H₁₂O₂	Hexanoic acid	hexa
1158	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1159	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1160	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1161	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1162	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1163	C₂F₆	hexafluoroethane	c2f6
1164	IF₇	Iodine heptafluoride	if7
1165	C₆H₄F₂	metadifluorobenzene	mdfb
1166	C₆H₄F₂	orthodifluorobenzene	odfb
1167	C₉H₈	Indene	indene
1168	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1169	C₉H₁₂	n-propyl benzene	prbz
1170	C₅H₄N₄	purine	purine
1171	C₈H₇N	Indole	indole
1172	C₆H₅NO₂	Nitrobenzene	c6h5no2
1173	C₆H₅COOH	benzoic acid	benzo
1174	CH₃COC₆H₅	acetophenone	acph
1175	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1176	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1177	C₁₀H₁₆	adamantane	adamantane
1178	C₆N₄	Tetracyanoethylene	tcne
1179	C₆N₄^-	tetracyanoethylene anion	tcne-
1180	C₄F₆	perfluorobutadiene	c4f6
1181	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1182	C₃F₈	perfluoropropane	c3f8
1183	Fe(CO)₅	Iron pentacarbonyl	ipc
1184	Fe(C₅H₅)₂	ferrocene	fecp2
1185	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1186	C₁₂H₈	Acenaphthylene	acenaph
1187	C₁₂H₁₀	biphenyl	biphenyl
1188	C₁₂H₁₀	Heptalene	heptalene
1189	C₆F₆	hexafluorobenzene	c6f6
1190	C₁₄H₁₀	Anthracene	anth
1191	C₁₄H₁₀	Phenanthrene	phenanthrene
1192	C₁₆H₁₀	Pyrene	pyrene
1193	C₁₈H₁₂	Tetracene	tetracene
1194	C₂₄H₁₂	Coronene	coronene

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

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