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

List of which calculations are completed at TPSSh /aug-cc-pVTZ

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	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	NaH	sodium hydride	¹Σ	C_∞v
14	CuH	Copper monohydride	¹Σ	C_∞v
15	BeH	beryllium monohydride	²Σ	C_∞v
16	MgH	magnesium monohydride	²Σ	C_∞v
17	TiH	Titanium monohydride	⁴Φ	C_∞v
18	ZnH⁺	Zinc, protonated
19	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
20	BeH₂⁺	Beryllium dihydride cation
21	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
22	Al	Aluminum atom	²P	K_h
23	Al^-	Aluminum atom anion	³P	K_h
24	Al⁺	Aluminum atom cation	¹S	K_h
25	Sc	Scandium atom	²D	K_h
26	Sc⁺	Scandium cation	³D	K_h
27	Ga	Gallium atom	²P
28	Ga^-	Gallium atom anion	³P	O_h
29	Ga⁺	Gallium atom cation	¹S
30	BH	Boron monohydride	¹Σ	C_∞v
31	BH	Boron monohydride	³Π	C_∞v
32	ScH	Scandium monohydride	¹Σ	C_∞v
33	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
34	GaH	Gallium monohydride	¹Σ	C_∞v
35	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
36	BH₂^-	boron dihydride anion	¹A₁	C_2v
37	BH₃	boron trihydride	¹A₁^'	D_3h
38	BH₃⁺	boron trihydride cation	²B₂	C_2v
39	BH₃⁺	boron trihydride cation		C_2v
40	AlH₃	aluminum trihydride	¹A₁^'	D_3h
41	AlH₃^-	aluminum trihydride anion		C_3v
42	ScH₃	Scandium trihydride	¹A₁^'	D_3h
43	ScH₃	Scandium trihydride	¹A₁	C_3v
44	GaH₃	Gallium trihydride	¹A₁^'	D_3h
45	BH₄	borohydride	²B₂	C_2v
46	BH₄^-	borohydride anion	¹A₁	T_d
47	C	Carbon atom	³P₀	K_h
48	C^-	Carbon atom anion	²D	K_h
49	Si^-	Silicon atom anion	⁴S	K_h
50	Ge	Germanium atom	³P	K_h
51	Ge^-	Germanium anion	⁴S	K_h
52	Ge⁺	Germanium cation	²P	K_h
53	CH	Methylidyne	²Π_1/2	C_∞v
54	SiH	Silylidyne	²Π	C_∞v
55	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
56	GeH	germylidene	²Π	C_∞v
57	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
58	CH₂	Methylene	³B₁	C_2v
59	CH₂	Methylene	³Σ_G	D_∞h
60	CH₂	Methylene	¹A₁	C_2v
61	CH₂^-	methylene anion	²B₁	C_2v
62	CH₂⁺	methylene cation	²A₁	C_2v
63	CH₂⁺	methylene cation	²Π	D_∞h
64	SiH₂	silicon dihydride	¹A₁	C_2v
65	SiH₂	silicon dihydride	³B₁	C_2v
66	GeH₂	germylene	¹A₁	C_2v
67	CH₃	Methyl radical	²A₁	D_3h
68	CH₃^-	methyl anion	¹A₁	C_3v
69	CH₃⁺	methyl cation	¹A₁^'	D_3h
70	SiH₃	Silyl radical	²A₁	C_3v
71	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
72	GeH₃	Germyl radical	²A₁	C_3v
73	GeH₃⁺	germyl cation	¹A₁^'	D_3h
74	CH₄	Methane	¹A₁	T_d
75	CH₄^-	Methane anion	²A₁	T_d
76	SiH₂D₂	silane-d2
77	SiH₄	Silane	¹A₁	T_d
78	GeH₄	Germane	¹A₁	T_d
79	SiH₅⁺	Silane, protonated
80	N	Nitrogen atom	⁴S	K_h
81	P	Phosphorus atom	⁴S	K_h
82	V	Vanadium atom	⁴F	K_h
83	V⁺	Vanadium atom cation	⁵D	K_h
84	As	Arsenic atomic	⁴S	K_h
85	As^-	Arsenic anion	³P	K_h
86	As⁺	Arsenic cation	³P	K_h
87	PH	phosphorus monohydride	³Σ^-	C_∞v
88	AsH	Arsenic monohydride	³Σ	C_∞v
89	NH₂	Amino radical	²B₁	C_2v
90	NH₂⁺	Amino cation	³B₁	C_2v
91	NH₂⁺	Amino cation	¹A₁	C_2v
92	NH₃	Ammonia	¹A₁	C_3v
93	NH₃^-	Ammonia anion	²A₁	C_3v
94	NH₃⁺	ammonia cation	²A₂^"	D_3h
95	PH₃	Phosphine	¹A₁	C_3v
96	PH₃⁺	Phosphine cation	²A₁	C_3v
97	AsH₃	Arsine	¹A₁	C_3v
98	AsH₃⁺	Arsine cation	²A₁	C_3v
99	AsH₄⁺	Arsonium
100	NH₄	Ammonium radical
101	NH₄⁺	ammonium cation	¹A₁	T_d
102	PH₄	Phosphoranyl radical
103	PH₄⁺	phosphonium cation
104	O	Oxygen atom	³S	K_h
105	S	Sulfur atom	³P	K_h
106	S	Sulfur atom
107	S^-	Sulfur atom anion	²P	K_h
108	S⁺	Sulfur atom cation	⁴S	K_h
109	Se	Selenium atom	³P	K_h
110	Se^-	Selenium atom anion	²P	K_h
111	Se⁺	Selenium atom cation	⁴S	K_h
112	OH	Hydroxyl radical	²Π	C_∞v
113	OH^-	hydroxide anion	¹Σ	C_∞v
114	OH⁺	hydoxyl cation	³Σ	C_∞v
115	HS	Mercapto radical	²Π	C_∞v
116	HS^-	mercapto anion	¹Σ	C_∞v
117	HS⁺	sulfur monohydride cation	³Σ	C_∞v
118	CrH	Chromium hydride	⁶Σ	C_∞v
119	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
120	HSe	Selenium monohydride	²Π	C_∞v
121	HSe^-	selenium monohydride anion	¹Σ	C_∞v
122	HSe⁺	selenium monohydride cation	³Σ	C_∞v
123	H₂O	Water	¹A₁	C_2v
124	H₂O^-	water anion	²A₁	C_2v
125	H₂O^-	water anion	²A^'	C_s
126	H₂O⁺	water cation	²B₁	C_2v
127	HDO	Water-d1	¹A₁	C_2v
128	H₂S	Hydrogen sulfide	¹A₁	C_2v
129	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
130	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
131	H₂Se	Hydrogen selenide	¹A₁	C_2v
132	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
133	H₃O⁺	hydronium cation	¹A₁	C_3v
134	H₃S⁺	Sulfonium cation	¹A₁	C_3v
135	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
136	F	Fluorine atom	²P	K_h
137	F^-	Fluorine atom anion	¹S	K_h
138	F⁺	Fluorine atom cation	³S	K_h
139	F⁺	Fluorine atom cation	¹D	K_h
140	Cl	Chlorine atom	²P	K_h
141	Cl^-	Chlorine atom anion	¹S	K_h
142	Cl⁺	Chlorine atom cation	³P	K_h
143	Cl⁺	Chlorine atom cation	¹D	K_h
144	Br	Bromine atom	²P	K_h
145	Br^-	Bromine atom anion	¹S	K_h
146	Br⁺	Bromine atom cation	³P	K_h
147	HF	Hydrogen fluoride	¹Σ	C_∞v
148	HF^-	hydrogen fluoride anion	²Σ	C_∞v
149	HF⁺	hydrogen fluoride cation	²Π	C_∞v
150	HCl	Hydrogen chloride	¹Σ	C_∞v
151	HCl^-	hydrogen chloride anion	²Σ	C_∞v
152	HCl⁺	hydrogen chloride cation	²Π	C_∞v
153	HBr	hydrogen bromide	¹Σ	C_∞v
154	HBr^-	hydrogen bromide anion	²Σ	C_∞v
155	HBr⁺	hydrogen bromide cation	²Π	C_∞v
156	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
157	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
158	Ne	Neon atom	¹S	K_h
159	Ne	Neon atom
160	Kr	Krypton atom	¹S	K_h
161	Kr⁺	Krypton cation	²P	K_h
162	HeLi⁺	Helium Lithium cation
163	NeH	neon hydrogen	²Σ	C_∞v
164	ArH⁺	Argon hydride cation	¹Σ	C_∞v
165	KrH⁺	Protonated Krypton	¹Σ	C_∞v
166	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
167	NaLi	lithium sodium	¹Σ	C_∞v
168	Na₂	Sodium diatomic	¹Σ_g	D_∞h
169	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
170	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
171	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
172	Be₂	Beryllium diatomic	³Π_g	D_∞h
173	BeMg	Beryllium Magnesium	¹Σ	C_∞v
174	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
175	LiB	Lithium boride	³Π	C_∞v
176	LiAl	Lithium Aluminum
177	NaAl	Sodium aluminum	¹Σ	C_∞v
178	BeB	Beryllium monoboride	²Π	C_∞v
179	B₂	Boron diatomic	³Σ_g	D_∞h
180	B₂	Boron diatomic	¹Σ_g	D_∞h
181	B₂	Boron diatomic	⁵Σ_u	D_∞h
182	B₂⁺	Boron diatomic cation	²Π	D_∞h
183	BAl	Boron Aluminum	³Σ	C_∞v
184	BGa	Boron Gallium	³Σ	C_∞v
185	AlGa	Aluminum Gallium	³Σ	C_∞v
186	AlGa	Aluminum Gallium	¹Σ	C_∞v
187	Ga₂	Gallium diatomic	³P_iu
188	HBBH	Diborane(2)	³Σ_G	D_∞h
189	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
190	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
191	B₂H₆	Diborane	¹A_g	D_2h
192	B₂H₆⁺	Diborane cation
193	Ga₂H₆	digallane	¹A_G	D_2h
194	BeC	Beryllium Carbide	³Σ^-	C_∞v
195	BeC	Beryllium Carbide
196	AlC	Aluminum carbide	⁴Σ	C_∞v
197	BSi	Boron silicide	⁴Σ	C_∞v
198	BSi	Boron silicide	²Σ	C_∞v
199	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
200	C₂	Carbon diatomic	³Σ_g^-
201	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
202	SiC	silicon monocarbide	³Σ	C_∞v
203	SiC	silicon monocarbide	¹Σ	C_∞v
204	GeC	Germanium monocarbide	¹Σ	C_∞v
205	SiGe	Silicon Germanium
206	C₂H	Ethynyl radical	²Σ	C_∞v
207	C₂H^-	Ethynyl anion	¹Σ	C_∞v
208	C₂H₂	Acetylene	¹Σ_g	D_∞h
209	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
210	C₂H₂⁺	acetylene cation
211	H₂CC^-	vinylidene anion
212	HCCH^-	acetylene anion
213	HCCH^-	acetylene anion
214	Si₂H₂	disilyne
215	Si₂H₂	disilyne
216	Si₂H₂	disilyne
217	Si₂H₂	disilyne
218	CH₃Li	methyl lithium	¹A₁	C_3v
219	CH₂BH	methyleneborane	¹A₁	C_2v
220	C₂H₃	vinyl	²A^'	C_s
221	C₂H₃^-	vinyl anion	¹A^'	C_s
222	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
223	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
224	C₂H₄	Ethylene	¹A_g	D_2h
225	C₂H₄^-	Ethylene anion	²A_g	C_2h
226	C₂H₄⁺	Ethylene cation	²B₃	D₂
227	Si₂H₄	Disilene
228	Si₂H₄	Disilene
229	Si₂H₄	Disilene
230	CH₃BH₂	methylborane	¹A^'	C_s
231	C₂H₅	Ethyl radical	²A^'	C_s
232	C₂H₆	Ethane	¹A_1g	D_3d
233	Si₂H₆	disilane	¹E_u	D_3d
234	LiN	Lithium Nitride	³Σ	C_∞v
235	LiP	Lithium monophosphide
236	LiP	Lithium monophosphide
237	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
238	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
239	MgN	Magnesium Nitride
240	MgN	Magnesium Nitride
241	BP	Boron monophosphide	³Π	C_∞v
242	BP	Boron monophosphide	¹Σ	C_∞v
243	AlP	Aluminum monophosphide	³Σ	C_∞v
244	AlP	Aluminum monophosphide	³Π	C_∞v
245	AlP	Aluminum monophosphide	¹Σ	C_∞v
246	GaP	Gallium monophosphide	³Σ	C_∞v
247	GaP	Gallium monophosphide	¹Σ	C_∞v
248	GaAs	Gallium arsenide	³Π
249	GaAs	Gallium arsenide	¹Σ
250	BN	boron nitride	³Π	C_∞v
251	BN	boron nitride	¹Σ	C_∞v
252	CN	Cyano radical	²Σ	C_∞v
253	CN^-	cyanide anion	¹Σ	C_∞v
254	SiP	Silicon monophosphide	²Π	C_∞v
255	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
256	N₂	Nitrogen diatomic
257	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
258	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
259	PN	Phosphorus mononitride	¹Σ	C_∞v
260	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
261	HCN	Hydrogen cyanide	¹Σ	C_∞v
262	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
263	HNC⁺	hydrogen isocyanide cation
264	HCP⁺	Phosphaethyne cation
265	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
266	LiNH₂	lithium amide
267	HBNH	Boranimine	¹Σ	C_∞v
268	CNH₂	Aminomethylidyne radical	²B₂	C_2v
269	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
270	H₂NN	Isodiazene
271	N₂H₂	(E)-diazene	¹A_g	C_2h
272	N₂H₂	(Z)-Diazene	¹A₁	C_2v
273	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
274	CH₂NH	Methanimine	¹A^'	C_s
275	CH₂NH⁺	Methanimine cation
276	CHNH₂	aminomethylene
277	CHNH₂⁺	Aminocarbene cation
278	BH₂NH₂	Boranamine
279	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
280	N₂H₄	Hydrazine	¹A	C₂
281	N₂H₄⁺	hydrazine cation	²A_G	C_2h
282	CH₃NH₂	methyl amine	¹A^'	C_s
283	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
284	SiH₃NH₂	Silane, amino
285	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
286	BH₃PH₃	borane phosphine
287	BH₃NH₃	borane ammonia	¹A₁	C_3v
288	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
289	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
290	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
291	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
292	N₂H₇⁺	ammonia ammonium dimer
293	LiO	lithium oxide	²Σ	C_∞v
294	LiS	Lithium monosulfide	²Π	C_∞v
295	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
296	NaO	sodium monoxide	²Σ	C_∞v
297	NaS	Sodium sulfide	²Π	C_∞v
298	LiSe	Lithium monoselenide
299	BeO	beryllium oxide	¹Σ	C_∞v
300	BO	boron monoxide	²Σ	C_∞v
301	ScO	Scandium monoxide	²Σ	C_∞v
302	GaO	Gallium monoxide	²Σ	C_∞v
303	GaS	Gallium monosulfide
304	CO	Carbon monoxide	¹Σ	C_∞v
305	CO^-	carbon monoxide anion	²Π	C_∞v
306	CO⁺	carbon monoxide cation	²Σ	C_∞v
307	SiO	Silicon monoxide	¹Σ	C_∞v
308	SiS	silicon monosulfide	¹Σ	C_∞v
309	TiO	Titanium monoxide	³Δ	C_∞v
310	CSe	Carbon monoselenide	¹Σ	C_∞v
311	GeO	Germanium monoxide	¹Σ	C_∞v
312	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
313	GeS	Germanium monosulfide	¹Σ	C_∞v
314	SiSe	Silicon Monoselenide
315	SiSe⁺	Silicon Monoselenide cation
316	GeSe	Germanium monoselenide
317	NO	Nitric oxide	²Π	C_∞v
318	NO^-	nitric oxide anion	³Σ	C_∞v
319	NO⁺	nitric oxide cation	¹Σ	C_∞v
320	NS	Mononitrogen monosulfide	²Π	C_∞v
321	PO	Phosphorus monoxide	²Π	C_∞v
322	PS	phosphorus sulfide	²Σ	C_∞v
323	VO	Vanadium monoxide	⁴Σ^-
324	NSe	Nitrogen monoselenide	²Π	C_∞v
325	AsS	Arsenic monosulfide	²Π	C_∞v
326	PSe	Phosphorus monoselenide	²Π	C_∞v
327	AsSe	Arsenic monoselenide	²Π	C_∞v
328	O₂	Oxygen diatomic	³Σ_g	D_∞h
329	O₂^-	oxygen diatomic anion	²Π	D_∞h
330	O₂^--	dioxygen dianion
331	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
332	SO	Sulfur monoxide	³Σ	C_∞v
333	SO	Sulfur monoxide	¹Σ	C_∞v
334	SO⁺	sulfur monoxide cation	²Π	C_∞v
335	S₂	Sulfur diatomic	³Σ_g	D_∞h
336	SeO	Selenium monoxide	³Σ	C_∞v
337	Se₂	Selenium diatomic	³Σ_g	D_∞h
338	LiOH	lithium hydroxide	¹Σ	C_∞v
339	BeOH	beryllium monohydroxide	²A^'	C_s
340	BeOH	beryllium monohydroxide	²Σ	C_∞v
341	HBO	Boron hydride oxide	¹Σ	C_∞v
342	HBS	hydrogen boron sulfide	¹Σ	C_∞v
343	COH	Hydroxymethylidyne
344	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
345	HCO	Formyl radical	²A^'	C_s
346	HCO^-	formyl anion	¹A^'	C_s
347	HCO⁺	Formyl cation	¹Σ	C_∞v
348	HNO	Nitrosyl hydride	¹A^'	C_s
349	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
350	NOH	Hydroxyimidogen	³A^"	C_s
351	NOH⁺	O-protonated nitric oxide	²A^'	C_s
352	HO₂	Hydroperoxy radical	²A^"	C_s
353	HO₂⁺	Hydroperoxy cation	³A^"	C_s
354	HSO⁺	Sulfur Monoxide, S-protonated
355	SOH	Sulfur Hydroxide
356	SOH⁺	Sulfur Monoxide, protonated
357	H₂CO	Formaldehyde	¹A₁	C_2v
358	H₂CO^-	formaldehyde anion	²A^'	C_s
359	H₂CO^-	formaldehyde anion
360	H₂CO⁺	formaldehyde cation	²B₂	C_2v
361	H₂CS	Thioformaldehyde	¹A₁	C_2v
362	H₂CS^-	thioformaldehyde anion
363	H₂CS^-	thioformaldehyde anion
364	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
365	H₂CSe	Selenoformaldehyde
366	H₂NO	nitroxide	²B₁	C_2v
367	H₂NO	nitroxide	²A^'	C_s
368	H₂O₂	Hydrogen peroxide	¹A	C₂
369	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
370	H₂OO	water oxide
371	HOSH	hydrogen thioperoxide
372	H₂S₂	Disulfane	¹A	C₂
373	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
374	H₂Se₂	hydrogen diselenide
375	CH₂OH	Hydroxymethyl radical	²A	C₁
376	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
377	CH₃O^-	methoxy anion	¹A₁	C_3v
378	CH₃O⁺	Methoxy cation	³A₁	C_3v
379	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
380	NH₂OH	hydroxylamine	¹A^'	C_s
381	NH₂OH⁺	Hydroxylamine cation
382	H₂POH	Phosphinous acid	¹A₁^'	CS trans
383	H₂POH	Phosphinous acid	¹A₁^'	CS cis
384	H₃PO	Phosphine oxide	¹A₁	C_3v
385	NH₂SH	Thiohydroxylamine
386	NH₂SH	Thiohydroxylamine
387	NH₃S	sulfidoazane
388	CH₃OH	Methyl alcohol	¹A^'	C_s
389	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
390	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
391	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
392	CH₃SH	Methanethiol	¹A^'	C_s
393	CH₃SH⁺	Methanethiol cation	²A^"	C_s
394	SiH₃OH	silanol
395	NH₂OH₂⁺	protonated hydroxylamine
396	NH₃OH⁺	N-protonated hydroxylamine
397	H₂OH₂O	water dimer	¹A^'	C_s
398	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
399	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
400	LiF	lithium fluoride	¹Σ	C_∞v
401	LiCl	lithium chloride	¹Σ	C_∞v
402	NaF	sodium fluoride	¹Σ	C_∞v
403	NaF⁺	sodium fluoride cation	²Σ	C_∞v
404	NaCl	Sodium Chloride	¹Σ	C_∞v
405	LiBr	Lithium Bromide	¹Σ	C_∞v
406	LiF⁺	lithium fluoride cation	²Π	C_∞v
407	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
408	TiCl	Titanium Monochloride	⁴Σ	C_∞v
409	ZnF	Zinc monofluoride	²Σ	C_∞v
410	BF	Boron monofluoride	¹Σ	C_∞v
411	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
412	AlCl	Aluminum monochloride	¹Σ	C_∞v
413	ScF	Scandium monofluoride	¹Σ	C_∞v
414	GaF	Gallium monofluoride	¹Σ	C_∞v
415	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
416	AlBr	Aluminum monobromide
417	GaCl	Gallium monochloride	¹Σ_G	C_∞v
418	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
419	GaBr	Gallium monobromide
420	CF	Fluoromethylidyne	²Π	C_∞v
421	SiF	silicon monofluoride	²Π	C_∞v
422	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
423	SiCl	Clorosilylidyne	²Π	C_∞v
424	CBr	Carbon monobromide	²Π	C_∞v
425	GeF	Germanium monofluoride	²Π	C_∞v
426	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
427	GeCl	Germanium monochloride	²Π	C_∞v
428	GeCl⁺	Germanium monochloride cation
429	SiBr	Silicon monobromide	²Π	C_∞v
430	SiBr⁺	Silicon monobromide cation
431	NCl	nitrogen monochloride	³Σ	C_∞v
432	AsF	Arsenic monofluoride	³Σ	C_∞v
433	AsCl	Arsenic monochloride	³Σ	C_∞v
434	PBr	Phosphorus monobromide
435	FO	Oxygen monofluoride	²Π	C_∞v
436	ClO	Monochlorine monoxide	²Π	C_∞v
437	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
438	SF	Monosulfur monofluoride	²Π	C_∞v
439	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
440	SCl	sulfur monochloride	²Π	C_∞v
441	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
442	BrO	Bromine monoxide	²Π	C_∞v
443	BrO⁺	Bromine monoxide cation
444	SeF	Selenium monofluoride	²Π	C_∞v
445	SBr	Sulfur monobromide radical
446	SBr⁺	Sulfur monobromide cation
447	SeCl	Selenium monochloride	²Π	C_∞v
448	SeBr	Selenium monobromide
449	BrCl	Bromine monochloride	¹Σ	C_∞v
450	F₂	Fluorine diatomic	¹Σ_g	D_∞h
451	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
452	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
453	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
454	ClF⁺	clorine monofluoride cation	²Π	C_∞v
455	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
456	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
457	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
458	BrF	Bromine monofluoride	¹Σ	C_∞v
459	Br₂	Bromine diatomic	¹Σ_g	D_∞h
460	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
461	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
462	HCF	Fluoromethylene	¹A^'	C_s
463	HCF	Fluoromethylene	³A^"	C_s
464	HSiF	fluorosilylene
465	HSiCl	Chlorosilylene
466	HSiBr	monobromosilylene
467	HOF	Hypofluorous acid	¹A^'	C_s
468	HOCl	hypochlorous acid	¹A^'	C_s
469	HOCl⁺	hypochlorous acid cation
470	HOBr	Hypobromous acid	¹A^'	C_s
471	F₂H⁺	Fluorine, protonated	¹A^'	C_s
472	ClFH⁺	Chlorine fluoride, F-protonated
473	FClH⁺	Chlorine fluoride, Cl-protonated
474	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
475	CH₂Br	bromomethyl radical
476	CH₂F	fluoromethyl radical	²A	C_s
477	CH₂F⁺	fluoromethyl cation
478	CH₂Cl⁺	chloromethyl cation
479	CH₂Cl	chloromethyl radical	²A^'	C_s
480	CH₂Cl	chloromethyl radical	²B₁	C_2v
481	NH₂Cl	chloramine	¹A^'	C_s
482	CH₃F⁺	methyl fluoride cation
483	CH₃F	Methyl fluoride	¹A₁	C_3v
484	CH₃Cl	Methyl chloride	¹A₁	C_3v
485	CH₃Cl⁺	Methyl chloride cation
486	SiH₃F	monofluorosilane	¹A₁	C_3v
487	SiH₃Cl	chlorosilane	¹A₁	C₁
488	CH₃Br	methyl bromide	¹A₁	C_3v
489	GeH₃F	monofluorogermane
490	GeH₃Cl	monochlorogermane
491	SiH₃Br	bromosilane	¹A₁	C_3v
492	NH₃Cl⁺	protonated monochloroammonia
493	CH₃ClH⁺	methyl chloride, protonated
494	NH₄Cl	Ammonium chloride
495	LiNe⁺	Lithium Neon cation
496	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
497	Ar₂	Argon diatomic	¹S_g	D_∞h
498	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
499	Li₃	Lithium trimer	²B₂	C_2v
500	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
501	C₃	carbon trimer	¹Σ_g	D_∞h
502	C₃	carbon trimer	¹A₁	C_2v
503	SiC₂	Silicon dicarbide
504	C₃H₃	cyclopropenyl radical	²A^'	C_s
505	C₃H₄	cyclopropene	¹A₁	C_2v
506	CH₂CCH₂	allene	¹A₁	D_2d
507	CH₃CCH	propyne	¹A^'	C_3v
508	C₃H₅	Allyl radical	²A^"	C_s
509	C₃H₆	Cyclopropane	¹A₁^'	D_3h
510	CH₂CHCH₃	Propene	¹A^'	C_s
511	C₃H₇	n-Propyl radical	²A^"	C₁
512	C₃H₇⁺	cyclopropane, protonated
513	CH₃CHCH₃	Isopropyl radical	²A	C₂
514	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
515	C₃H₈	Propane	¹A₁	C_2v
516	Si₃H₈	trisilane
517	LiCN	lithium cyanide	¹Σ	C*V LiCN
518	LiCN	lithium cyanide	¹A^'	C_s
519	LiCN	lithium cyanide	¹Σ	C*V LiNC
520	NaCN	Sodium Cyanide	¹Σ	C_∞v
521	NaCN	Sodium Cyanide	¹A	C_s
522	NaCN	Sodium Cyanide	¹Σ	C_∞v
523	ZnCN	Zinc monocyanide	²Σ	C_∞v
524	ZnNC	Zinc isocyanide	²Σ	C_∞v
525	AlCN	Aluminum monocyanide
526	AlNC	Aluminum isocyanide
527	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
528	CNN	Diazocarbene
529	NCN	Cyanoimidogen	³Σ_g	D_∞h
530	NCN	Cyanoimidogen	¹Σ_g	D_∞h
531	N₃	azide radical	²Π_g	D_∞h
532	N₃⁺	azide cation	³Σ_g	D_∞h
533	N₃⁺	azide cation	³Σ	C_∞v
534	HCCN	cyanomethylene	³A^"	C_s
535	HCCN	cyanomethylene	³Σ	C_∞v
536	HCCN	cyanomethylene
537	HN₃	hydrogen azide	¹A^'	C_s
538	HN₃⁺	Hydrazoic acid cation
539	HNCNH	diiminomethane	¹A	C₂
540	NH₂CN	cyanamide	¹A₁	C_2v
541	HNNNH⁺	1,2-Triazadienium
542	NH₂NN⁺	hydrazoic acid, protonated
543	CH₃CN	Acetonitrile	¹A₁	C_3v
544	CH₃CN^-	acetonitrile anion	²E	C_3v
545	CH₃CN^-	acetonitrile anion	²A^'	C_s
546	CHNCH₂	2H-Azirine
547	CHNHCH	1H-Azirine
548	H₂CCNH	Ethenimine
549	H₂CNCH	methyleneaminomethylene
550	HCCNH₂	Ethynamine
551	HCNCH₂⁺	2H-Azirine cation
552	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
553	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
554	NH₂CNH⁺	cyanamide, cn protonated
555	NH₃CN⁺	cyanamide, amine protonated
556	CH₂CHNH	vinylazine	²A^"	CS cis
557	CH₂CHNH	vinylazine	²A^"	CS trans
558	CH₃CHNH	ethanimine	¹A^'	CS NH down
559	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
560	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
561	CH₃CH₂NH₂	Ethylamine
562	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
563	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
564	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
565	Li₂O	dilithium oxide	¹Σ_g	D_∞h
566	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
567	Li₂S	dilithium sulfide	¹A₁	C_2v
568	Na₂O	disodium monoxide	¹Σ_g	Linear
569	Na₂O	disodium monoxide	¹A₁	C_2v
570	Na₂S	Sodium sulfide
571	Na₂S	Sodium sulfide
572	LiO₂	Lithium dioxide
573	NaO₂	Sodium superoxide
574	CCO	Dicarbon monoxide	³Σ	C_∞v
575	CCO	Dicarbon monoxide	¹Π	C_∞v
576	NCO	isocyanato radical	²Π	C_∞v
577	N₂O	Nitrous oxide	¹Σ	C_∞v
578	N₂O^-	Nitrous oxide anion	²A^'	C_s
579	CO₂	Carbon dioxide	¹Σ_g	D_∞h
580	OCS	Carbonyl sulfide	¹Σ	C_∞v
581	CS₂	Carbon disulfide	¹Σ_g	D_∞h
582	TiO₂	Titanium dioxide	¹A₁	C_2v
583	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
584	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
585	OCSe	Carbonyl selenide	¹Σ	C_∞v
586	SCSe	Carbon sulfide selenide
587	CSe₂	Carbon diselenide	¹A₁	D_∞h
588	NO₂	Nitrogen dioxide	²A₁	C_2v
589	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
590	NSO	sulfinyl amidogen
591	SNO	Nitrogen oxide sulfide
592	O₃	Ozone	¹A₁	C_s
593	SO₂	Sulfur dioxide	¹A₁	C_2v
594	SSO	Disulfur monoxide	¹A^'	C_s
595	S₃	Sulfur trimer	¹A₁	C_2v
596	S₃	Sulfur trimer
597	S₃⁺	Sulfur trimer cation	²B₂	C_2v
598	SeO₂	Selenium dioxide	¹A₁	C_2v
599	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
600	HCCO	ketenyl radical	²Π	C_∞v
601	HCCO	ketenyl radical	²A^"	C_s
602	HCNO	fulminic acid	¹Σ	C_∞v
603	HCNO	fulminic acid	¹A^'	C_s
604	HNCS	Isothiocyanic acid
605	HSCN	thiocyanic acid	¹A^'	C_s
606	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
607	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
608	HOCO	Hydrocarboxyl radical	¹A^'	cis
609	HOCO	Hydrocarboxyl radical	¹A^'	trans
610	O₃H⁺	protonated ozone	¹A^'	C_s
611	O₃H⁺	protonated ozone
612	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
613	C₂H₂O	Oxirene	¹A₁	C_2v
614	CH₂CO	Ketene	¹A₁	C_2v
615	CH₂CS	Thioketene
616	Be(OH)₂	Beryllium hydroxide
617	NH₂NO	Nitrosamide	¹A	C₁
618	H₂COO	Dioxymethyl radical	²A^'	C_s
619	H₂COO⁺	dioxymethyl cation	²A^'	C_s
620	HCOOH	Formic acid	¹A^'	C_s
621	HCOOH	Formic acid
622	HSSSH	trisulfane	¹A^'	C_s
623	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
624	BH₃CO	Borane carbonyl	¹A₁	C_3v
625	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
626	CH₂COH⁺	ketene, protonated
627	CH₂NOH	formaldoxime	¹A^'	C_s
628	CH₃NO	nitrosomethane	¹A^'	C_s
629	CNOH₃	1,2-oxaziridine	¹A	C₁
630	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
631	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
632	CHSNH₂	thioformamide
633	NHCHSH	Methanimidothioic acid
634	C₂H₄O	Ethylene oxide	¹A₁	C_2v
635	C₂H₄O⁺	ethylene oxide cation
636	CH₃CHO	Acetaldehyde	¹A^'	C_s
637	CH₃CHO⁺	acetaldehyde cation
638	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
639	C₂H₄S	Thiirane	¹A₁	C_2v
640	CH₂CHSH	Ethenethiol
641	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
642	NH₂CHOH⁺	Formamide, O-protonated
643	CH₃SSH	Hydrogen methyl disulfide
644	HSCH₂SH	Methanedithiol
645	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
646	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
647	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
648	NH₂CH₂OH	aminomethanol
649	CH₃CH₂OH	Ethanol	¹A^'	C_s
650	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
651	CH₃CH₂SH	ethanethiol	¹A^'	C_s
652	CH₃CH₂SH	ethanethiol	¹A	C₁
653	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
654	CH₃SCH₃⁺	dimethyl sulfide cation
655	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
656	CuF₂	Copper difluoride	²Π_g	D_∞h
657	CNF	iso cyanogen fluoride	¹Σ	C_∞v
658	BrCN	Cyanogen bromide	¹Σ	C_∞v
659	FBO	Boron monofluoride monoxide
660	BeBr₂	Beryllium bromide
661	FCO	Carbonyl fluoride	²A^'	C_s
662	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
663	ClCO	carbonyl monochloride	²A^'	C_s
664	BF₂	Boron difluoride radical	²A₁	C_2v
665	FNO	Nitrosyl fluoride	¹A^'	C_s
666	ClNO	Nitrosyl chloride	¹A^'	C_s
667	FNS	Thionitrosyl fluoride	¹A^'	C_s
668	FSN	Thiazyl fluoride	¹A^'	C_s
669	OPCl	Phosphorus oxychloride
670	CF₂	Difluoromethylene	¹A₁	D_∞h
671	CFCl	chlorofluoromethylene	¹A^'	C_s
672	SiF₂	Silicon difluoride	¹A₁	C_2v
673	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
674	GeCl₂	Germanium dichloride	¹A₁	C_2v
675	CBr₂	dibromomethylene	¹A₁	C_2v
676	CBr₂	dibromomethylene	³B₁	C_2v
677	FOO⁺	Fluorine dioxide cation
678	OClO	Chlorine dioxide	²B₁	D_∞h
679	OClO^-	Chlorine dioxide anion	¹A^'	C_s
680	ClSO	Sulfur chloride oxide	²A^"	C_s
681	BrOO	Bromine dioxide
682	OBrO	Bromine dioxide radical	²B₁	C_2v
683	PF₂	Phosphorus difluoride
684	PF₂⁺	Phosphorus difluoride cation
685	FClO	chlorosyl fluoride	¹A^'	C_s
686	ClOF	Chlorine hypofluorite	¹A^'	C_s
687	SF₂	sulfur difluoride	¹A₁	C_2v
688	SCl₂	Sulfur dichloride	¹A₁	C_2v
689	SeF₂	Selenium difluoride
690	SeCl₂	Selenium Dichloride
691	SBr₂	Sulfur dibromide
692	SeBr₂	Selenium dibromide
693	Br₃^-	tribromide anion
694	SFCl	Sulfur chloride fluoride
695	HCCF	Fluoroacetylene	¹Σ	C_∞v
696	HCCCl	Chloroacetylene	¹Σ	C_∞v
697	HCCBr	bromoacetylene	¹Σ	C_∞v
698	HFCO⁺	formyl fluoride cation	²A^'	C_s
699	CHCl₂	dichloromethyl radical	²B₁	C_2v
700	CHCl₂	dichloromethyl radical	²A^'	C_s
701	CHF₂	difluoromethyl radical	²A	C_s
702	CHF₂⁺	difluoromethyl cation
703	CHFCl	Chlorofluoromethyl radical
704	CHFCl⁺	Chlorofluoromethyl cation
705	CHCl₂⁺	dichloromethyl cation
706	CHBr₂	dibromomethyl radical
707	NHF₂	difluoramine
708	NHCl₂	dichloroamine
709	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
710	SiH₂F₂	difluorosilane
711	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
712	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
713	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
714	CH₂Br₂	dibromomethane	¹A₁	C_2v
715	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
716	CH₃MgBr	Methyl Magnesium Bromide
717	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
718	CH₂FOH	fluoromethanol
719	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
720	CHClCH₃	1-chloroethyl radical	²A	C₁
721	C₂H₅Br	Ethyl bromide	¹A^'	C_s
722	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
723	C₄	Carbon tetramer	³Σ_g	D_∞h
724	C₄	Carbon tetramer
725	C₄H₂	Diacetylene	¹Σ_g	D_∞h
726	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
727	C₄H₄	Tetrahedrane
728	C₄H₆	1-Methylcyclopropene	¹A	C₁
729	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
730	C₄H₈	methylcyclopropane	¹A^'	C_s
731	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
732	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
733	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
734	Li₃N	trilithium nitride	¹A^'	D_3h
735	Li₃N	trilithium nitride	¹A₁	C_3v
736	C₂N₂	Cyanogen	¹Σ_g	D_∞h
737	As₄	Arsenic tetramer	¹A₁	T_d
738	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
739	H₂CNCN	cyanamide, methylene
740	HNCCNH	Ethenediimine
741	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
742	CH₃N₃	methyl azide	¹A^'	C_s
743	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
744	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
745	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
746	C₂H₅CN	ethyl cyanide	¹A^'	C_s
747	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
748	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
749	H₂NCHCHNH₂	diaminoethylene
750	CH₇N₃	triaminomethane
751	C₄H₈	cyclobutane	¹A₁	D_2d
752	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
753	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
754	N(SiH₃)₃	trisilylamine
755	(CH₃)₃NH⁺	protonated trimethyl amine
756	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
757	C₃O	Tricarbon monoxide	¹Σ	C_∞v
758	ONNO	NO dimer	¹A_g	trans C2H
759	ONNO	NO dimer	¹A₁	cis C2V
760	S₂N₂	Disulfur dinitride	¹A_G	D_2h
761	CO₃	Carbon trioxide	¹A₁	C_2v
762	CS₃^--	Carbonotrithioate
763	NO₃^-	nitrate anion	¹A₁^'	D_3h
764	SO₃	Sulfur trioxide	¹A₁^'	D_3h
765	SO₃^--	Sulfate dianion
766	S₄	Sulfur tetramer
767	S₄	Sulfur tetramer
768	S₄	Sulfur tetramer
769	HNO₃	Nitric acid	¹A^'	C_s
770	NH₂NO₂	nitramide	¹A^'	C_s
771	C₃H₂O	Propadienal
772	C₃H₂O	Propadienal
773	C₂H₂O₂	Ethanedial	¹A_g	C_2h
774	H₂SO₃	Sulfurous acid	¹A^'	C_s
775	C₂H₃NO	Nitrosoethylene
776	CH₃NCO	methylisocyante
777	HOCH₂CN	cyanomethanol
778	CH₃NO₂	Methane, nitro-	¹A^'	C_s
779	NH₂COOH	Carbamic acid	¹A^'	C_s
780	NH₂COOH	Carbamic acid	¹A	C₁
781	H₃AlO₃	Aluminum hydroxide
782	CH₂CHCHO	Acrolein	¹A^'	C_s
783	CH₂CHCHO	Acrolein
784	NH₂CONH₂	Urea	¹A	C₂
785	NH₂CONH₂	Urea	¹A^'	C_s
786	NH₂CONH₂	Urea	¹A₁	C_2v
787	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
788	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
789	CH₃COCH₂	Acetonyl radical	²A^"	C_s
790	CH₂C(OH)NH₂	1-amino vinyl alchohol
791	CH₃C(OH)=NH	Ethaninidic acid
792	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
793	HCONHCH₃	N-methylformamide	¹A^'	CS cis
794	HCONHCH₃	N-methylformamide	¹A^'	CS trans
795	CH₃CSNH₂	Ethanethioamide
796	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
797	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
798	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
799	C₃H₅OH	Cyclopropanol	¹A	C₁
800	C₃H₆O	2-Propen-1-ol	¹A	C₁
801	C₃H₆O	Acetone enol	¹A^'	C_s
802	C₃H₆O	Oxetane	¹A₁	C_2v
803	C₃H₆O	Oxetane	¹A^'	C_s
804	CH₃CH₂CHO	Propanal	¹A^'	C_s
805	CH₃COCH₃	Acetone	¹A₁	C_2v
806	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
807	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
808	C₃H₇OH	1-Propanol
809	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
810	Li₂F₂	Lithium fluoride dimer
811	FNO₂	Nitryl fluoride	¹A₁	C_2v
812	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
813	ClONO	chlorine nitrite	¹A^'	CS cis
814	CF₂O	Carbonic difluoride	¹A₁	C_2v
815	CF₂O⁺	Carbonic difluoride cation
816	BF₃⁺	boron trifluoride cation	²B₂	C_2v
817	BF₃⁺	boron trifluoride cation
818	BClF₂	Chlorodifluoroborane
819	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
820	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
821	BCl₃⁺	Boron Trichloride cation
822	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
823	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
824	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
825	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
826	CF₂Cl	difluorochloromethyl radical
827	SiF₃	Silicon trifluoride radical	²A₁	C_3v
828	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
829	CFCl₂	dichlorofluoromethyl radical
830	CBr₃	tribromomethyl radical
831	ClO₂F	Chloryl fluoride	¹A^'	C_s
832	ClOOCl	Dichlorine dioxide	¹A	C₂
833	SSCl₂	Thiothionyl chloride
834	NF₃	Nitrogen trifluoride	¹A₁	C_3v
835	NCl₃	nitrogen trichloride	¹A₁	C_3v
836	AsCl₃	Arsenous trichloride	¹A₁	C_3v
837	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
838	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
839	ClF₃	Chlorine trifluoride	¹A₁	C_2v
840	HClO₃	Chloric Acid	¹A^'	C_s
841	HClO₃	Chloric Acid	¹A	C₁
842	CHF₃	Methane, trifluoro-	¹A₁	C_3v
843	SiHF₃	trifluorosilane
844	CHCl₃	Chloroform	¹A₁	C_3v
845	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
846	CHFClBr	fluorochlorobromomethane	¹A	C₁
847	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
848	CHBr₂F	dibromofluoromethane
849	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
850	AsF₃H⁺	Arsenic trifluoride, protonated
851	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
852	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
853	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
854	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
855	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
856	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
857	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
858	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
859	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
860	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
861	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
862	CH₂BrCH₂Cl	1-bromo-2-chloroethane
863	CH₂BrCH₂Cl	1-bromo-2-chloroethane
864	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
865	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
866	CH₂CHCH₂F	Allyl Fluoride
867	CH₂CHCH₂F	Allyl Fluoride
868	CH₃CHCHF	trans-1-Fluoro-1-propene
869	CH₂FCH₂OH	2-fluoroethanol
870	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
871	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
872	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
873	CH₂FCH₂CH₃	1-Fluoropropane
874	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
875	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
876	B₅H₉	pentaborane9
877	C₅H₄	pentatetraene
878	C₅H₆	Propellane	¹A₁	D_3h
879	C₅H₈	Bicyclo[1.1.1]pentane
880	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
881	CH₂N₄	1H-Tetrazole	¹A^'	C_s
882	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
883	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
884	C₄H₄N	pyrrolide radical	²A₂	C_2v
885	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
886	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
887	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
888	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
889	C₄H₅N	Pyrrole	¹A₁	C_2v
890	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
891	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
892	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
893	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
894	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
895	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
896	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
897	B₂O₃	diboron trioxide
898	B₂O₃	diboron trioxide
899	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
900	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
901	ONONO	Nitrosyl nitrite	¹A₁	C_2v
902	CHOOCHO	diformyl ether
903	C₃H₃NO	Isoxazole	¹A^'	C_s
904	C₃H₃NO	Oxazole	¹A^'	C_s
905	C₃H₃NS	Thiazole
906	C₄H₄O	Furan	¹A₁	C₂
907	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
908	C₄H₄Se	selenophene
909	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
910	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
911	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
912	CH₂CHSCHCH₂	Divinyl sulfide
913	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
914	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
915	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
916	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
917	C₄H₁₀O	Methyl propyl ether	¹A	C₁
918	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
919	C₄H₉SH	1-Butanethiol
920	BrONO₂	Bromine nitrate	¹A^'	C_s
921	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
922	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
923	TiF₄	Titanium tetrafluoride	¹A₁	T_d
924	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
925	GeF₄	Germanium tetrafluoride	¹A₁	T_d
926	CCl₄	Carbon tetrachloride	¹A₁	T_d
927	CBrCl₂F	bromodichlorofluoromethane
928	CBr₂ClF	dibromochlorofluoromethane
929	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
930	CFBr₃	fluorotribromomethane	¹A₁	C_3v
931	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
932	SiBr₄	Silicon tetrabromide	¹A₁	T_d
933	GeBr₄	Germanium tetrabromide
934	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
935	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
936	SeF₄	Selenium tetrafluoride
937	SCl₄	Sulfur tetrachloride
938	CH₂ClCCCl	1,3-dichloropropyne
939	CHCl₂CCH	3,3-dichloropropyne
940	CHCl₂CHO	dichloroacetaldehyde
941	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
942	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
943	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
944	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
945	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
946	CH₂FCH₂CH₂F	1,3-difluoropropane
947	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
948	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
949	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
950	C₂H₂N₂O	Furazan
951	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
952	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
953	C₆H₂	hexatriyne	¹Σ_g	D_∞h
954	C₆H₆	Prismane
955	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
956	C₆H₆	Benzene	¹A_1g	D_6h
957	C₆H₆	Benzvalene	¹A₁	C_2v
958	C₆H₆	Dewar Benzene
959	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
960	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
961	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
962	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
963	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
964	C₆H₁₀	3-Hexyne	¹A₁	C_2v
965	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
966	C₆H₁₂	hex-1-ene	¹A^'	C_s
967	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
968	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
969	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
970	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
971	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
972	C₃H₂O₃	vinylene carbonate
973	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
974	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
975	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
976	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
977	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
978	C₅H₆O	2H-Pyran
979	C₅H₆O	Pentadienal
980	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
981	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
982	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
983	C₅H₈O	Cyclopentanone	¹A	C₂
984	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
985	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
986	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
987	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
988	C₄F₂	difluorobutadiyne
989	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
990	C₂ClF₃	Ethene, chlorotrifluoro-
991	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
992	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
993	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
994	C₂Br₄	tetrabromoethene
995	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
996	SiF₅^-	silicon pentafluoride anion
997	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
998	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
999	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1000	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1001	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1002	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1003	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1004	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1005	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1006	C₄H₈O₂	Butanoic acid	¹A	C₁
1007	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1008	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1009	CH(CN)₃	tricyanomethane
1010	HN=C=C(CN)₂	Dicyanoketenimine
1011	C₅H₄O₂	furfural	¹A^'	OCCO cis
1012	C₅H₄O₂	furfural	¹A^'	OCCO trans
1013	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1014	C₅H₈O₂	Acetylacetone	¹A	C₂
1015	C₇H₁₀	Norbornene
1016	C₆H₁₂O	Oxepane
1017	F₂CCCF₂	tetrafluoroallene
1018	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1019	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1020	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1021	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1022	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1023	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1024	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1025	C₈H₈	cubane	¹A_1G	O_h
1026	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1027	S₄N₄	Tetrasulfur tetranitride
1028	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1029	C₅H₉NO₂	Proline	¹A	C₁
1030	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1031	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1032	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1033	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1034	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1035	C₆H₄Cl₂	1,4-dichlorobenzene
1036	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1037	C(CN)₄	tetracyanomethane	¹A₁	T_d
1038	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1039	C₃F₆	hexafluoropropene
1040	C₁₀H₈	Azulene	¹A₁	C_2v
1041	C₁₀H₈	naphthalene	¹A_g	D_2h
1042	C₁₀H₁₀	bullvalene
1043	C₁₀H₂₂	Decane	¹A_G	C_2h
1044	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1045	S₂F₁₀	disulphur decafluoride
1046	C₁₃H₁₀	Fluorene
1047	C₁₄H₁₄	Bibenzyl	¹A	C₂
1048	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1049	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1050	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	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH^-	sodium hydride anion	nah-
24	NaH⁺	sodium hydride cation	nah+
25	KH	Potassium hydride	kh
26	KH⁺	Potassium hydrogen cation	kh+
27	Be	Beryllium atom	be
28	Be^-	Beryllium atom anion	be-
29	Be⁺	Beryllium atom cation	be+
30	Mg	Magnesium atom	mg
31	Mg^-	Magnesium atom anion	mg-
32	Mg⁺	Magnesium atom cation	mg+
33	Ca	Calcium atom	ca
34	Ca^-	Calcium atom anion	ca-
35	Ca⁺	Calcium atom cation	ca+
36	Zn	Zinc atom	zn
37	Zn^-	Zinc atom anion	zn-
38	Zn⁺	Zinc atom cation	zn+
39	BeH^-	berylium monohydride anion	beh-
40	BeH⁺	beryllium monohydride cation	beh+
41	MgH^-	magnesium monohydride anion	mgh-
42	MgH⁺	magnesium monohydride cation	mgh+
43	CaH	Calcium monohydride	cah
44	CaH⁺	Calcium monohydride cation	cah+
45	ZnH	Zinc monohydride	znh
46	CaH₂	Calcium Hydride	cah2
47	ZnH₂	Zinc hydride	znh2
48	B	Boron atom	b
49	B^-	Boron atom anion	b-
50	B⁺	Boron atom cation	b+
51	BH^-	boron monohydride anion	bh-
52	BH⁺	boron monohydride cation	bh+
53	AlH	aluminum monohydride	alh
54	AlH^-	aluminum monohydride anion	alh-
55	AlH⁺	aluminum monohydride cation	alh+
56	BH₂	boron dihydride	bh2
57	BH₂^-	boron dihydride anion	bh2-
58	BH₂⁺	Boron dihydride cation	bh2+
59	AlH₂	aluminum dihydride	alh2
60	AlH₂^-	aluminum dihydride anion	alh2-
61	AlH₂⁺	aluminum dihydride cation	alh2+
62	BH₃^-	boron trihydride anion	bh3-
63	AlH₃⁺	aluminum trihydride cation	alh3+
64	AlH₄^-	Aluminum tetrahydride anion	alh4-
65	C^-	Carbon atom anion	c-
66	C⁺	Carbon atom cation	c+
67	Si	Silicon atom	si
68	Si⁺	Silicon atom cation	si+
69	Ti	Titanium atom	ti
70	Ti^-	Titanium atom anion	ti-
71	Ti⁺	Titanium atom cation	ti+
72	Sn	Tin atom	sn
73	Sn⁺	Tin cation	sn+
74	CH^-	methylidyne anion	ch-
75	CH⁺	Methylidyne cation	ch+
76	SiH^-	silicon monohydride anion	sih-
77	SiH₂^-	silicon dihydride anion	sih2-
78	SiH₂⁺	silicon dihydride cation	sih2+
79	GeH₂^-	germylene anion	geh2-
80	SiH₃^-	Silyl anion	sih3-
81	CD₄	methane-d4	cd4
82	CH₂D₂	methane-d2	ch2d2
83	CH₃D	methane-d	ch3d
84	CH₄⁺	Methane cation	ch4+
85	CHD₃	methane-d3	chd3
86	SiH₄⁺	Silane cation	sih4+
87	SnH₄	Stannane	snh4
88	N^-	Nitrogen atom anion	n-
89	N⁺	Nitrogen atom cation	n+
90	P^-	Phosphorus atom anion	p-
91	P⁺	Phosphorus atom cation	p+
92	Sb	Antimony atom	sb
93	NH	Imidogen	nh
94	NH^-	Imidogen anion	nh-
95	NH⁺	imidogen cation	nh+
96	PH^-	phosphorus monohydride anion	ph-
97	PH⁺	phosphorus monohydride cation	ph+
98	AsH⁺	Arsenic monohydride cation	ash+
99	SbH	Antimony monohydride	sbh
100	ND₂	Amidogen-d2	nd2
101	NH₂^-	amino anion	nh2-
102	PH₂	Phosphino radical	ph2
103	PH₂^-	Phosphino anion	ph2-
104	PH₂⁺	Phosphino cation	ph2+
105	AsH₂	Arsenic dihydride	ash2
106	AsH₂⁺	Arsenic dihydride cation	ash2+
107	ND₃	Ammonia-d3	nd3
108	SbH₃	Stibine	sbh3
109	O^-	Oxygen atom anion	o-
110	O⁺	Oxygen atom cation	o+
111	Cr	Chromium atom	cr
112	Te	Tellurium atom	te
113	Te⁺	Tellurium atom cation	te+
114	DO	Hydroxyl-d	od
115	DS	Mercapto-d	ds
116	TeH	Telluryl radical	teh
117	D₂O	Deuterium oxide	d2o
118	D₂S	Hydrogen sulfide-d2	d2s
119	H₂Te	Hydrogen Telluride	h2te
120	Mn	Manganese atom	mn
121	I	Iodine atom	iodine
122	I^-	Iodine atom anion	iodine-
123	I⁺	Iodine atom cation	iodine+
124	DF	Hydrofluoric acid-d	df
125	DCl	Hydrochloric acid-d	dcl
126	HI	Hydrogen iodide	hi
127	HI⁺	Hydrogen iodide cation	hi+
128	H₂F⁺	dihydrogen fluoride cation	h2f+
129	H₂I⁺	Iodonium	h2i+
130	Ne^-	Neon atom anion	ne-
131	Ne⁺	Neon atom cation	ne+
132	Ar	Argon atom	ar
133	Ar^-	Argon atom anion	ar-
134	Ar⁺	Argon atom cation	ar+
135	Fe	Iron atom	fe
136	Xe	Xenon atom	xe
137	NeH⁺	neon hydrogen cation	neh+
138	XeH⁺	Xenon, protonated	xeh+
139	Co	Cobalt atom	cobalt
140	Ni	Nickel atom	ni
141	Li₂	Lithium diatomic	li2
142	Li₂^-	lithium diatomic anion	li2-
143	Li₂⁺	lithium diatomic cation	li2+
144	NaLi^-	lithium sodium anion	lina-
145	NaLi⁺	lithium sodium cation	lina+
146	LiK	Lithium Potassium	lik
147	NaK	Sodium Potassium	nak
148	NaK⁺	Sodium Potassium diatomic cation	nak+
149	K₂	Potassium diatomic	k2
150	Cu₂	Copper diatomic	cu2
151	LiBe	Lithium Beryllium	libe
152	LiMg	Lithium magnesium	limg
153	NaBe	Sodium Beryllium	nabe
154	NaMg	Sodium Magnesium	namg
155	Be₂^-	Beryllium diatomic anion	be2-
156	Be₂⁺	Beryllium diatomic cation	be2+
157	Mg₂^-	magnesium diatomic anion	mg2-
158	Mg₂⁺	magnesium diatomic cation	mg2+
159	Ca₂	Calcium diatomic	ca2
160	B₂^-	Boron diatomic anion	b2-
161	Al₂	Aluminum diatomic	al2
162	Al₂^-	aluminum diatomic anion	al2-
163	Al₂⁺	aluminum diatomic cation	al2+
164	LiBH₄	Lithium borohydride	libh4
165	Al₂H₆	dialane	al2h6
166	LiC	Lithium Carbide	lic
167	CaC	Calcium monocarbide	cac
168	BC	boron monocarbide	bc
169	BC^-	boron monocarbide anion	bc-
170	BC⁺	boron monocarbide cation	bc+
171	C₂^-	carbon diatomic anion	c2-
172	SiC^-	silicon monocarbide anion	sic-
173	SiC⁺	silicon monocarbide cation	sic+
174	Si₂	Silicon diatomic	si2
175	Si₂^-	silcon diatomic anion	si2-
176	Si₂⁺	silcon diatomic cation	si2+
177	Ge₂	Germanium diatomic	ge2
178	C₂H⁺	Ethynyl cation	c2h+
179	ZnCH₂	Zinc methylene	znch2
180	CCH₂	vinylidene	vinylidene
181	CuCH₃	monomethyl copper	cuch3
182	ZnCH₃	Zinc monomethyl	znch3
183	CH₃CH	methylmethylene	ch3ch
184	CH₂SiH₂	silaethylene	ch2sih2
185	C₂H₅^-	Ethyl anion	c2h5-
186	C₂H₅⁺	Ethyl cation	c2h5+
187	C₂H₆⁺	ethane cation	c2h6+
188	CH₃SiH₃	methyl silane	ch3sih3
189	GeH₃CH₃	methyl germane	geh3ch3
190	C₂H₇⁺	Ethane, protonated	c2h7+
191	LiN⁺	Lithium Nitride cation	lin+
192	BeN	Beryllium mononitride	ben
193	BeN^-	Beryllium mononitride anion	ben-
194	BN^-	boron nitride anion	bn-
195	AlN^-	aluminum mononitride anion	aln-
196	AlN⁺	aluminum mononitride cation	aln+
197	GaN	Gallium mononitride	gan
198	BN⁺	boron nitride cation	bn+
199	AlN	Aluminum nitride	aln
200	CN⁺	Cyano cation	cn+
201	CP	Carbon monophosphide	cp
202	CP^-	carbon monophosphide anion	cp-
203	CP⁺	carbon monophosphide cation	cp+
204	SiN	Silicon nitride	sin
205	SiN^-	silicon mononitride anion	sin-
206	SiN⁺	silicon mononitride cation	sin+
207	SiP^-	Silicon monophosphide anion	sip-
208	SiP⁺	Silicon monophosphide cation	sip+
209	TiN	Titanium mononitride	tin
210	PN^-	phosphorus nitride anion	pn-
211	PN⁺	phosphorus nitride cation	pn+
212	P₂^-	phosphorus diatomic anion	p2-
213	P₂⁺	phosphorus diatomic cation	p2+
214	AsN	Arsenic mononitride	asn
215	AsP	Arsenic monophosphide	asp
216	SbN	Antimony nitride	sbn
217	As₂	Arsenic diatomic	as2
218	HNB	hydrogen nitrogen boron	hnb
219	HNC	hydrogen isocyanide	hnc
220	HCN^-	Hydrogen cyanide anion	hcn-
221	HCP	Phosphaethyne	hcp
222	NNH	Dinitrogen monohydride	nnh
223	HPO	Hydrogen phosphorus oxide	hpo
224	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
225	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
226	H₂CN⁺	hydrocyanonium cation	h2cn+
227	HCNH	methyleneazane	hcnh
228	HCNH⁺	N-protonated HCN	hcnh+
229	CH₂PH	Phosphaethene	ch3p
230	P₂H₄	Diphosphine	p2h4
231	CH₃PH₂	Methyl phosphine	ch3ph2
232	CH₃NH₃⁺	protonated methylamine	ch3nh3+
233	LiO^-	lithium oxide anion	lio-
234	LiO⁺	lithium oxide cation	lio+
235	NaO^-	sodium oxide anion	nao-
236	NaO⁺	sodium oxide cation	nao+
237	KO	Potassium monoxide	ko
238	KO⁺	Potassium monoxide cation	ko+
239	CuO	Copper Monoxide	cuo
240	BeO^-	Beryllium monoxide anion	beo-
241	BeO⁺	Beryllium monoxide cation	beo+
242	BeS	beryllium sulfide	bes
243	MgO	magnesium oxide	mgo
244	MgO^-	magnesium oxide anion	mgo-
245	MgO⁺	magnesium oxide cation	mgo+
246	CaO	Calcium monoxide	cao
247	MgS	magnesium sulfide	mgs
248	MgS^-	magnesium sulfide anion	mgs-
249	MgS⁺	magnesium sulfide cation	mgs+
250	CaS	Calcium sulfide	cas
251	ZnO	zinc monoxide	zno
252	ZnS	Zinc sulfide	zns
253	BeS^-	Beryllium monosulfide anion	bes-
254	BeS⁺	Beryllium monosulfide cation	bes+
255	BO^-	boron monoxide anion	bo-
256	AlO	Aluminum monoxide	alo
257	AlO^-	Aluminum monoxide anion	alo-
258	AlO⁺	aluminum monoxide cation	alo+
259	BS	boron sulfide	bs
260	BS^-	boron monosulfide anion	bs-
261	BS⁺	boron monosulfide cation	bs+
262	AlS	Aluminum sulfide	als
263	AlS^-	aluminum monosulfide anion	als-
264	AlS⁺	aluminum monosulfide cation	als+
265	BO⁺	boron monoxide cation	bo+
266	CS	carbon monosulfide	cs
267	CS^-	carbon monosulfide anion	cs-
268	CS⁺	carbon monosulfide cation	cs+
269	SiO^-	silicon monoxide anion	sio-
270	SiO⁺	silicon monoxide cation	sio+
271	SiS^-	silicon monosulfide anion	sis-
272	SiS⁺	silicon monosulfide cation	sis+
273	CSe^-	Carbon monoselenide anion	cse-
274	CSe⁺	Carbon monoselenide cation	cse+
275	NS^-	nitrogen sulfide anion	ns-
276	NS⁺	nitrogen sulfide cation	ns+
277	PO^-	phosphorus monoxide anion	po-
278	PO⁺	phosphorus monoxide cation	po+
279	PS^-	phosphorus monosulfide anion	ps-
280	PS⁺	phosphorus monosulfide cation	ps+
281	AsO	Arsenic monoxide	aso
282	SO^-	sulfur monoxide anion	so-
283	S₂^-	sulfur diatomic anion	s2-
284	S₂⁺	sulfur diatomic cation	s2+
285	SeO^-	selenium monoxide anion	seo-
286	SeO⁺	selenium monoxide cation	seo+
287	SeS	Selenium monosulfide	ses
288	SeS^-	selenium monosulfide anion	ses-
289	SeS⁺	selenium monosulfide cation	ses+
290	TeO	Tellurium monoxide	teo
291	Se₂^-	selenium diatomic anion	se2-
292	Se₂⁺	selenium diatomic cation	se2+
293	Te₂	Tellurium diatomic	te2
294	NaOH	sodium hydroxide	naoh
295	KOH	Potassium hydroxide	koh
296	MgOH	magnesium hydroxide	mgoh
297	CaOH	Calcium monohydroxide	caoh
298	HCS	Thioformyl radical	hcs
299	HCS^-	Thioformyl anion	hcs-
300	HCS⁺	Thioformyl cation	hcs+
301	HNO^-	Nitrosyl hydride anion	hno-
302	HNS	Sulfur imide	hns
303	HNS^-	Sulfur imide anion	hns-
304	HO₂^-	Hydroperoxy anion	ho2-
305	HS₂	Thiosulfeno radical	hs2
306	HOCH	hydroxycarbene	hoch
307	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
308	CH₃O	Methoxy radical	ch3o
309	CH₃S	thiomethoxy	ch3s
310	NH₃O	Ammonia Oxide	nh3o
311	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
312	CH₃SeH	Methane selenol	ch3seh
313	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
314	H₂ONH₃	Water Ammonia Dimer	h2onh3
315	LiCl^-	lithium chloride anion	licl-
316	LiCl⁺	lithium chloride cation	licl+
317	NaF^-	sodium fluoride anion	naf-
318	KF	Potassium Fluoride	kf
319	NaCl^-	sodium chloride anion	nacl-
320	NaCl⁺	sodium chloride cation	nacl+
321	KCl	Potassium Chloride	kcl
322	CuF	Copper monofluoride	cuf
323	LiBr^-	lithium bromide anion	libr-
324	LiBr⁺	lithium bromide cation	libr+
325	CuCl	Copper monochloride	cucl
326	NaBr	Sodium Bromide	nabr
327	NaBr^-	sodium bromide anion	nabr-
328	NaBr⁺	sodium bromide cation	nabr+
329	KBr	Potassium Bromide	kbr
330	LiI	Lithium Iodide	lii
331	NaI	Sodium Iodide	nai
332	KI	Potassium Iodide	ki
333	LiF^-	lithium fluoride anion	lif-
334	BeF	Beryllium monofluoride	bef
335	BeF^-	Beryllium monofluoride anion	bef-
336	BeF⁺	Beryllium monofluoride cation	bef+
337	BeCl	beryllium monochloride	becl
338	MgF	Magnesium monofluoride	mgf
339	MgF^-	magnesium fluoride anion	mgf-
340	CaF	Calcium monofluoride	caf
341	MgCl	magnesium monochloride	mgcl
342	MgCl^-	magnesium monochloride anion	mgcl-
343	MgCl⁺	magnesium monochloride cation	mgcl+
344	CaCl	calcium monochloride	cacl
345	ZnF^-	Zinc monofluoride anion	znf-
346	ZnF⁺	Zinc monofluoride cation	znf+
347	ZnCl	Zinc monochloride	zncl
348	CaBr	Calcium monobromide	cabr
349	BeCl^-	beryllium monochloride anion	becl-
350	BeCl⁺	beryllium monochloride cation	becl+
351	BF^-	Boron monofluoride anion	bf-
352	BF⁺	Boron monofluoride cation	bf+
353	AlF^-	Aluminum monofluoride anion	alf-
354	AlF⁺	Aluminum monofluoride cation	alf+
355	BCl	boron monochloride	bcl
356	BCl^-	boron monochloride anion	bcl-
357	BCl⁺	boron monochloride cation	bcl+
358	AlCl^-	aluminum monochloride anion	alcl-
359	AlCl⁺	aluminum monochloride cation	alcl+
360	BBr	Boron monobromide	bbr
361	AlI	Aluminum monoiodide	ali
362	CF^-	carbon monofluoride anion	cf-
363	CF⁺	carbon monofluoride cation	cf+
364	CCl	carbon monochloride	ccl
365	CCl^-	carbon monochloride anion	ccl-
366	CCl⁺	carbon monochloride cation	ccl+
367	SiF^-	silicon monofluoride anion	sif-
368	SiCl^-	silicon monochloride anion	sicl-
369	SiCl⁺	silicon monochloride cation	sicl+
370	NF	nitrogen fluoride	nf
371	NF^-	nitrogen monofluorine anion	nf-
372	NF⁺	nitrogen monofluoirde cation	nf+
373	NCl^-	nitrogen monochloride anion	ncl-
374	NCl⁺	nitrogen monochloride cation	ncl+
375	PF	phosphorus monofluoride	pf
376	PF^-	phosphorus monofluoride anion	pf-
377	PF⁺	phosphorus monofluoride cation	pf+
378	PCl	phosphorus chloride	pcl
379	PCl^-	phosphorus monochloride anion	pcl-
380	PCl⁺	phosphorus monochloride cation	pcl+
381	NBr	nitrogen monobromide	nbr
382	SbF	Antimony monofluoride	sbf
383	SbCl	Antimony monochloride	sbcl
384	FO^-	flourine oxide anion	fo-
385	FO⁺	fluorine monoxide cation	fo+
386	ClO^-	chlorine monoxide anion	clo-
387	SF^-	sulfur monofluoride anion	sf-
388	SCl^-	sulfur monochloride anion	scl-
389	BrO^-	Bromine monoxide anion	bro-
390	IO	Iodine monoxide	io
391	ClF^-	clorine monofluoride anion	clf-
392	BrF^-	bromine fluoride anion	brf-
393	BrF⁺	bromine fluoride cation	brf+
394	BrCl^-	bromine chloride anion	brcl-
395	BrCl⁺	bromine chloride cation	brcl+
396	IF	Iodine monofluoride	if
397	ICl	Iodine monochloride	icl
398	IBr	Iodine monobromide	ibr
399	I₂	Iodine diatomic	i2
400	I₂⁺	Iodine diatomic cation	i2+
401	HCCl	Chloromethylene	hccl
402	CHBr	bromomethylene	chbr
403	DOCl	Hypochlorous acid-d	docl
404	HOBr⁺	Hypobromous acid cation	hobr+
405	HOI	Hypoiodous acid	hoi
406	FHF	Hydrogen difluoride	fhf
407	FHF^-	Hydrogen difluoride anion	fhf-
408	NH₂F	monofluoroamine	nh2f
409	H₂F₂	Hydrogen fluoride dimer	h2f2
410	CD₃F	methylfluoride-d3	cd3f
411	CD₃Cl	methyl chloride d3	cd3cl
412	CH₃I	methyl iodide	ch3i
413	SiH₃I	Silyl Iodide	sih3i
414	Ne₂	Neon diatomic	ne2
415	C₃⁺	carbon trimer cation	c3+
416	C₃H₃	Propargyl radical	propargyl
417	C₃H₃^-	Propargyl anion	c3h3-
418	C₃H₃⁺	cyclopropenyl cation	cpr+
419	C₃H₃⁺	Propargyl cation	c3h3+
420	C₃H₅⁺	Allyl cation	allyl+
421	CH₃CHCH	1-propenyl radical	ch3chch
422	Zn(CH₃)₂	dimethyl zinc	dmz
423	SiH₂(CH₃)₂	dimethylsilane	dms
424	KCN	Potassium cyanide	kcn
425	CuCN	Copper cyanide	cucn
426	N₃^-	azide anion	n3-
427	HCNN	diazomethyl radical	hcnn
428	CH₂N₂	diazirine	ch2n2
429	CH₂NN	diazomethane	ch2nn
430	CH₃CN⁺	Acetonitrile cation	ch3cn+
431	CH₃NC	methyl isocyanide	ch3nc
432	CH₃CHN	methylmethaniminyl radical	ch3chn
433	NHCHNH₂	aminomethanimine	cn2h4
434	C₂H₅N	Aziridine	c2h5n
435	CH₂CHNH₂	aminoethene	aminoethene
436	CH₂NCH₃	N-methylmethanimine	nmm
437	NH₂BHNH₂	diaminoborane	nh2bhnh2
438	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
439	CH₃NHCH₃	Dimethylamine	ch3nhch3
440	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
441	Li₂O⁺	dilithium oxide cation	li2o+
442	CNO^-	fulminate	cno-
443	NCO^-	cyanate	nco-
444	SCN	thiocyanato radical	scn
445	SCN^-	thiocyanide anion	scn-
446	BO₂	Boron dioxide	bo2
447	BO₂^-	Boron dioxide anion	bo2-
448	BO₂⁺	Boron dioxide cation	bo2+
449	N₂O⁺	Nitrous oxide cation	n2o+
450	NNS	Nitrogen sulfide	nns
451	PPO	Phosphorus oxide phosphide	ppo
452	CO₂^-	Carbon dioxide anion	co2-
453	CO₂⁺	Carbon dioxide cation	co2+
454	OCS⁺	Carbonyl sulfide cation	cos+
455	SiO₂	silicon dioxide	sio2
456	CS₂^-	Carbon disulfide anion	cs2-
457	CS₂⁺	Carbon disulfide cation	cs2+
458	GeS₂	Germanium disulfide	ges2
459	SCTe	Carbon sulfide Telluride	scte
460	NO₂^-	Nitrogen dioxide anion	no2-
461	PO₂	Phosphorus dioxide	po2
462	PO₂^-	Phosphorus dioxide anion	po2-
463	PO₂⁺	Phosphorus dioxide cation	po2+
464	AsO₂	Aresenic dioxide	aso2
465	O₃^-	Ozone anion	o3-
466	O₃⁺	Ozone cation	o3+
467	SO₂^-	Sulfur dioxide anion	so2-
468	SO₂⁺	Sulfur dioxide cation	so2+
469	S₃^-	Sulfur trimer anion	s3-
470	TeO₂	Tellurium Dioxide	teo2
471	CS₂H⁺	Carbon disulfide, protonated	cs2h+
472	HNCO	Isocyanic acid	hnco
473	HOCN	cyanic acid	hocn
474	HCO₂^-	formate anion	hco2-
475	HNNO	nitrosoazane	hnno
476	HCOO	formate neutral radical	hcoo
477	HOCO⁺	Hydrocarboxyl cation	hoco+
478	HNO₂	Nitrous acid	hno2
479	HNO₂⁺	nitrous acid cation	hno2+
480	CH₂CO⁺	Ketene cation	ch2co+
481	HCCOH	ethynol	hccoh
482	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
483	CH₂O₂	Dioxirane	diox
484	H₂O₃	Hydrogen trioxide	h2o3
485	NaOCH₃	Sodium methoxide	naoch3
486	CH₂CHO	Vinyloxy radical	ch2cho
487	CH₃CO	Acetyl radical	ch3co
488	CH₃CO^-	Acetyl anion	ch3co-
489	CH₃CO⁺	acetyl cation	ch3co+
490	CHONH₂	formamide	formamide
491	CH₂OOH	CH2OOH radical	ch2ooh
492	CH₃OO	methylperoxy radical	ch3oo
493	CH₃OO^-	methylperoxy anion	ch3oo-
494	CH₃OO⁺	methylperoxy cation	ch3oo+
495	CH₂CHOH	ethenol	ch2choh
496	H₂CONH₂⁺	protonated formamide	h2conh2+
497	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
498	CH₂(OH)₂	methanediol	ch2o2h2
499	CH₃OOH	Methyl peroxide	ch3ooh
500	H₂OH₂CO	water formaldehyde dimer	h2oh2co
501	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
502	CH₃CH₂O	Ethoxy radical	ethoxy
503	CH₃OCH₂	methoxymethyl radical	ch3och2
504	CH₃OHH₂O	methanol water dimer	ch3ohh2o
505	H₂OCH₃OH	water methanol dimer	h2och3oh
506	ZnF₂	Zinc difluoride	znf2
507	FCN	Cyanogen fluoride	fcn
508	ClCN	chlorocyanogen	clcn
509	ICN	Cyanogen iodide	icn
510	BeF₂	Beryllium fluoride	bef2
511	MgF₂	Magnesium fluoride	mgf2
512	BeCl₂	Beryllium chloride	becl2
513	MgCl₂	Magnesium dichloride	mgcl2
514	CaCl₂	Calcium Chloride	cacl2
515	ZnCl₂	Zinc dichloride	zncl2
516	CaBr₂	Calcium dibromide	cabr2
517	CaF₂	Calcium difluoride	caf2
518	BrNO	Nitrosyl bromide	brno
519	INO	Nitrosyl iodide	ino
520	CF₂^-	Difluoromethylene anion	cf2-
521	CF₂⁺	Difluoromethylene cation	cf2+
522	CCl₂	dichloromethylene	ccl2
523	CCl₂^-	dichloromethylene anion	ccl2-
524	CCl₂⁺	dichloromethylene cation	ccl2+
525	SiCl₂	Dichlorosilylene	sicl2
526	GeF₂	Germanium difluoride	gef2
527	FOO	Dioxygen monofluoride radical	foo
528	ClOO	chloroperoxy radical	cloo
529	ClOO⁺	chloroperoxy cation	cloo+
530	OClO⁺	Chlorine dioxide cation	oclo+
531	ClS₂	Sulfur chloride	cls2
532	NF₂	Difluoroamino radical	nf2
533	NF₂⁺	Difluoroamino cation	nf2+
534	F₂O	Difluorine monoxide	f2o
535	SF₂^-	sulfur difluoride anion	sf2-
536	SF₂⁺	sulfur difluoride cation	sf2+
537	Cl₂O	Dichlorine monoxide	cl2o
538	BrOCl	Bromine hypochlorite	brocl
539	BrOBr	Bromine oxide	brobr
540	F₃^-	trifluoride anion	f3-
541	Cl₃^-	trichloride anion	cl3-
542	I₃^-	triiodide	i3-
543	HCCF⁺	fluoroacetylene cation	hccf+
544	HFCO	formyl fluoride	hfco
545	COHCl	Formyl chloride	cohcl
546	COHBr	Formyl bromide	cohbr
547	BHF₂	Difluoroborane	bhf2
548	BHCl₂	Borane, dichloro-	bhcl2
549	HOClO	Chlorous acid	hoclo
550	CH₂FCl	fluorochloromethane	ch2fcl
551	CH₂FI	fluoroiodomethane	ch2fi
552	CH₂ClI	chloroiodomethane	ch2cli
553	CH₂BrI	bromoiodomethane	ch2bri
554	CH₂I₂	Diiodomethane	ch2i2
555	CH₂CHF⁺	fluoroethene cation	ch2chf+
556	C₂H₃Cl	Ethene, chloro-	ch2chcl
557	C₂H₃Br	vinyl bromide	c2h3br
558	C₂H₃I	Vinyl iodide	c2h3i
559	CH₃OCl	methyl hypochlorite	ch3ocl
560	C₂H₅F	fluoroethane	c2h5f
561	CH₃CH₂Cl	Ethyl chloride	c2h5cl
562	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
563	C₂H₅I	Ethyl iodide	c2h5i
564	KrF₂	Krypton difluoride	krf2
565	XeF₂	Xenon difluoride	xef2
566	C₄⁺	Carbon tetramer cation	c4+
567	C₂H₃CCH	1-Buten-3-yne	c2h3cch
568	C₄H₄	cyclobutadiene	cbd
569	H₂CCCCH₂	Butatriene	h2cccch2
570	C₄H₆	Cyclobutene	c822355
571	C₄H₆	Methylenecyclopropane	c6142730
572	CH₂CCHCH₃	1,2-Butadiene	butad12
573	CH₂CHCHCH₂	1,3-Butadiene	c106990
574	CH₃CCCH₃	2-Butyne	c503173
575	CH₃CHCHCH₂	methylallyl radical	c4h7
576	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
577	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
578	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
579	B(CH₃)₃	trimethylborane	bme3
580	Al(CH₃)₃	trimethyl aluminum	tma
581	C(CH₃)₃	Tert-butyl radical	tbutyl
582	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
583	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
584	CH₃CH(CH₃)CH₃	Isobutane	isobutane
585	SiH(CH₃)₃	trimethylsilane	trimsi
586	C₂N₂⁺	Cyanogen cation	c2n2+
587	P₄	Phosphorus tetramer	p4
588	HCCCN	Cyanoacetylene	hcccn
589	C₃H₃N	acrylonitrile	ch2chcn
590	CH₅N₃	Guanidine	guanidine
591	CH₆N₃⁺	guanidinium	ch6n3+
592	C₃H₇N	Cyclopropylamine	cpram
593	C₃H₇N	Azetidine	azet
594	C₂H₈N₂	Ethylenediamine	ethdiam
595	CH₃NHNHCH₃	dimethyl hydrazine	dmh
596	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
597	N(CH₃)₃	Trimethylamine	trimeam
598	As(CH₃)₃	trimethyl arsine	tmas
599	Li₂O₂	dilithium dioxide	li2o2
600	Na₂O₂	disodium dioxide	na2o2
601	K₂O₂	dipotassium dioxide	k2o2
602	B₂O₂	Diboron dioxide	b2o2
603	CO₃^--	carbonate	co3--
604	NO₃	Nitrogen trioxide	no3
605	NO₃⁺	nitrogen trioxide cation	no3+
606	SO₃^-	Sulfur trioxide anion	so3-
607	SO₃⁺	Sulfur trioxide cation	so3+
608	SeO₃	selenium trioxide	seo3
609	TeO₃	Tellurium trioxide	teo3
610	HCO₃^-	bicarbonate anion	hco3-
611	HSO₃	Hydroxysulfonyl radical	hso3
612	C₂H₂CO	cyclopropenone	c2h2co
613	HCCCHO	2-propynal	hcccho
614	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
615	H₂CO₃	Carbonic acid	h2co3
616	H₂CS₃	thiocarbonic acid	h2cs3
617	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
618	CH₃COO^-	acetate anion	ch3coo-
619	CH₃ONO	Methyl nitrite	ch3ono
620	H₃BO₃	Boric acid	h3bo3
621	H₃CO₃⁺	carbonic acid, protonated	h3co3+
622	C₃H₄O	2-Propyn-1-ol	c107197
623	C₃H₄O	allenol	c9000071
624	C₃H₄O	Cyclopropanone	cpone
625	C₃H₄O	Methylketene	c6004440
626	NH₂CONH₂⁺	Urea cation	urea+
627	NH₂CSNH₂	Thiourea	thiourea
628	C₂H₄O₂	1,3-dioxetane	c2h4o2
629	CH₃COOH	Acetic acid	ch3cooh
630	CH₃OCHO	methyl formate	ch3ocho
631	CHOCH₂OH	hydroxy acetaldehyde	haa
632	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
633	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
634	HCOOHH₂O	Formic acid water dimer	hcoohh2o
635	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
636	CH₃CONH₂	Acetamide	acetamide
637	C₂H₅OO	ethylperoxy radical	c2h5oo
638	C₃H₆O	Propylene oxide	prox
639	CH₃COCH₃^-	acetone anion	ch3coch3-
640	C₃H₆S	Thietane	thietane
641	C₃H₆S	Thiirane, methyl-	methiirane
642	CH₃CSCH₃	Thioacetone	ch3csch3
643	C₂H₆O₂	1,2-Ethanediol	ethdiol
644	CH₃OOCH₃	dimethylperoxide	dmp
645	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
646	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
647	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
648	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
649	C₃H₇SH	1-Propanethiol	prsh
650	CH₃CHSHCH₃	2-Propanethiol	isoprsh
651	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
652	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
653	Na₂F₂	Sodium Fluoride Dimer	na2f2
654	Na₂Cl₂	Disodium dichloride	na2cl2
655	C₂F₂	difluoroacetylene	c2f2
656	C₂Cl₂	dichloroacetylene	c2cl2
657	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
658	ClNO₂	Nitryl chloride	clno2
659	BrONO	Bromine nitrite	brono
660	N₂F₂	(Z)-Difluorodiazene	n2f2_z
661	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
662	COFCl	Carbonic chloride fluoride	cofcl
663	CCl₂O	Phosgene	cl2co
664	Cl₂CS	Thiophosgene	cl2cs
665	COBr₂	Carbonic dibromide	cobr2
666	BF₃	Borane, trifluoro-	bf3
667	BF₃^-	Borane, trifluoro- anion	bf3-
668	AlF₃	Aluminum trifluoride	alf3
669	AlF₂Cl	Aluminum chloride difluoride	alclf2
670	AlFCl₂	Aluminum dichloride fluoride	alcl2f
671	AlCl₃	Aluminum trichloride	alcl3
672	BBr₃	Boron tribromide	bbr3
673	AlBr₃	Aluminum Bromide	albr3
674	ClO₃	Chlorine trioxide	clo3
675	ClO₃^-	chlorate anion	clo3-
676	BrO₃^-	Bromate anion	bro3-
677	CF₃	Trifluoromethyl radical	cf3
678	CCl₃	Trichloromethyl radical	ccl3
679	CCl₃^-	Trichloromethyl anion	ccl3-
680	CCl₃⁺	Trichloromethyl cation	ccl3+
681	SiCl₃	trichlorosilyl radical	sicl3
682	SiCl₃⁺	trichlorosilyl cation	sicl3+
683	FOOF	Perfluoroperoxide	foof
684	F₂SO	Thionyl Fluoride	f2so
685	FSSF	Difluorodisulfane	fssf
686	S₂F₂	Thio-thionyl fluoride	s2f2
687	SOCl₂	thionyl chloride	socl2
688	SeOCl₂	selenium oxychloride	seocl2
689	NF₃^-	Nitrogen trifluoride anion	nf3-
690	NF₃⁺	Nitrogen trifluoride cation	nf3+
691	PF₃	Phosphorus trifluoride	pf3
692	AsF₃	Arsenic trifluoride	asf3
693	PCl₃	Phosphorus trichloride	pcl3
694	SbF₃	Antimony Trifluoride	sbf3
695	SbCl₃	Antimony Trichloride	sbcl3
696	PBr₃	Phosphorus tribromide	pbr3
697	AsBr₃	Arsenic tribromide	asbr3
698	NI₃	Nitrogen triiodide	ni3
699	PI₃	Phosphorus triiodide	pi3
700	ClSSCl	Disulfur dichloride	s2cl2
701	SF₃	Sulfur trifluoride	sf3
702	BrF₃	Bromine trifluoride	brf3
703	IF₃	iodone trifluoride	if3
704	CHF₂Cl	difluorochloromethane	chf2cl
705	CHFCl₂	fluorodichloromethane	chfcl2
706	CDCl₃	trichloromethane-d	cdcl3
707	SiHCl₃	Trichlorosilane	sihcl3
708	CHF₂I	difluoroiodomethane	chf2i
709	CHFClI	fluorochloroiodomethane	chfcli
710	CHCl₂I	dichloroiodomethane	chcl2i
711	CHClBr₂	Methane, dibromochloro-	chclbr2
712	CHBr₃	bromoform	chbr3
713	CHI₃	Iodoform	chi3
714	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
715	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
716	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
717	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
718	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
719	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
720	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
721	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
722	CH₃COF	Acetyl fluoride	ch3cof
723	CH₂ClCHO	chloroacetaldehyde	ch2clcho
724	CH₃COCl	Acetyl Chloride	ch3cocl
725	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
726	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
727	CH₂CFCH₃	2-fluoropropene	2fpro
728	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
729	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
730	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
731	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
732	CH₃CH₂CH₂Br	n-propyl bromide	prbr
733	CH₃CHBrCH₃	i-propyl bromide	iprbr
734	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
735	C₅H₅	cyclopentadienyl radical	c5h5
736	C₅H₅^-	cylopentadienyl anion	c5h5-
737	C₅H₆	1,3-Cyclopentadiene	c542927
738	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
739	C₅H₆	3-Penten-1-yne, (E)-	c2004695
740	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
741	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
742	C₅H₆	Cyclopropylacetylene	c6746947
743	C₅H₇	1,3-pentadienyl radical	pdyl
744	C₅H₇	cyclopentenyl radical	cpyl
745	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
746	C₅H₈	1,2-Pentadiene	c591957
747	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
748	C₅H₈	1,3-Pentadiene, (E)-	c2004708
749	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
750	C₅H₈	1,4-Pentadiene	c591935
751	C₅H₈	1-pentyne	a1pentyne
752	C₅H₈	2,3-Pentadiene	c591968
753	C₅H₈	Cyclobutane, methylene-	c1120565
754	C₅H₈	Cyclopentene	c142290
755	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
756	C₅H₁₀	1-Butene, 2-methyl-	c563462
757	C₅H₁₀	2-Butene, 2-methyl-	c513359
758	C₅H₁₀	2-Pentene, (E)-	c646048
759	C₅H₁₀	2-Pentene, (Z)-	c627203
760	C₅H₁₀	Cyclopentane	c287923
761	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
762	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
763	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
764	C₅H₁₂	Butane, 2-methyl-	buta2
765	C₅H₁₂	Pentane	pentane
766	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
767	Si(CH₃)₄	tetramethylsilane	tms
768	N₂O₃	Dinitrogen trioxide	n2o3
769	C₃H₂N₂	Malononitrile	c3h2n2
770	C₂H₃N₃	1H-1,2,4-Triazole	c288880
771	C₃H₄N₂	1H-Pyrazole	1hpyraz
772	C₄H₅N	(E)-2-Butenenitrile	c627269
773	C₄H₅N	(Z)-2-Butenenitrile	c1190767
774	C₄H₅N	2H-pyrrole	pyrrole2
775	C₄H₅N	3H-pyrrole	pyrrole3
776	C₄H₅N	Cyclopropanecarbonitrile	c5500210
777	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
778	C₃H₆N₂	3-Aminopropionitrile	c151188
779	C₅H₈	Bicyclo[2.1.0]pentane	c185944
780	C₅H₈	Spiropentane	c157404
781	C₄H₉N	Cyclobutylamine	cbam
782	C₄H₉N	Pyrrolidine	pyrrolidine
783	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
784	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
785	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
786	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
787	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
788	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
789	C₃O₂⁺	Carbon suboxide cation	c3o2+
790	CaCO₃	Calcium Carbonate	caco3
791	PO₄^---	phosphate	po4---
792	SO₄^--	sulfate	so4--
793	HOONO₂	peroxy nitric acid	hoono2
794	HSO₄^-	bisulfate anion	hso4-
795	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
796	C₃H₂O₂	Propiolic acid	c3h2o2
797	CHOCOOH	oxo acetic acid	oaa
798	H₂SO₄	Sulfuric acid	h2so4
799	H₂SeO₄	Selenic acid	h2seo4
800	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
801	CH₃NO₃	Methyl nitrate	ch3no3
802	H₃PO₄	Phosphoric Acid	h3po4
803	C₄H₄O⁺	Furan cation	furan+
804	C₄H₄S	Thiophene	furans
805	C₃H₄O₂	β–Propiolactone	beta
806	C₃H₄O₂	2-Propenoic acid	propenoic2
807	C₃H₄O₂	Methyl glyoxal	megly
808	C₃H₄O₂	propanedial	propanedial
809	C₃H₄O₂	propenalol	propenalol
810	HOCHCCHOH	allenediol	aldiol
811	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
812	C₂H₄O₃	trioxolane124	triox
813	HOCH₂COOH	Hydroxyacetic acid	hac
814	CH₂CHCONH₂	Acrylamide	c79061
815	CH₅N₃S	Hydrazinecarbothioamide	c79196
816	H₂NCH₂COOH	Glycine	glycine
817	C₄H₆O	cis-2-butenal	butenal2c
818	C₄H₆O	Cyclobutanone	cbutone
819	C₄H₆O	Furan, 2,3-dihydro-	furan23h
820	C₄H₆O	Furan, 2,5-dihydro-	furan25h
821	CH₂CHOCHCH₂	Vinyl ether	vinylether
822	CHOCHCHCH₃	2-Butenal	butenal2
823	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
824	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
825	C₂H₆N₂O	Urea, methyl-	c598505
826	C₃H₆O₂	1,3-Dioxolane	dioxolane
827	CH₃CH₂COOH	Propanoic Acid	propanoic
828	CH₃COOCH₃	methyl acetate	aame
829	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
830	C₃H₇NO	dimethylformamide	dmf
831	C₃H₇NO	Propanamide	propanam
832	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
833	C₄H₈O	Cyclobutanol	c2919235
834	C₄H₈O	Furan, tetrahydro-	thf
835	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
836	CH₃COCH₂CH₃	2-Butanone	buta2one
837	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
838	CHOCH₂CH₂CH₃	Butanal	butanal
839	C₃H₈O₂	1,3-Propanediol	c504632
840	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
841	C₃H₈O₂	Methane, dimethoxy-	c109875
842	C₃H₈O₂	Propylene glycol	c57556
843	C₃H₈S₂	1,3-Propanedithiol	c109808
844	C₄H₁₀O	1-Butanol	butanol1
845	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
846	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
847	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
848	C₄H₁₀O	Propane, 2-methoxy-	c598538
849	C₄H₁₀O⁺	1-Butanol cation	butanol1+
850	C₂H₅SC₂H₅	Diethyl sulfide	etset
851	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
852	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
853	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
854	FNO₃	Fluorine nitrate	fno3
855	ClONO₂	Chlorine nitrate	clono2
856	TiCl₄	Titanium tetrachloride	ticl4
857	ClO₄^-	perchlorate anion	clo4-
858	BF₄^-	tetrafluoroboron anion	bf4-
859	ClFO₃	Perchloryl fluoride	clfo3
860	SO₂F₂	Sulfuryl fluoride	so2f2
861	SO₂Cl₂	Sulfuryl chloride	so2cl2
862	F₃NO	Nitrogen trifluoride oxide	f3no
863	F₃PO	Phosphoryl fluoride	pf3o
864	Cl₃PO	Phosphoryl chloride	pcl3o
865	CF₄	Carbon tetrafluoride	cf4
866	SiF₄	Silicon tetrafluoride	sif4
867	CFCl₃	Trichloromonofluoromethane	cfcl3
868	CCl₄⁺	Carbon tetrachloride cation	ccl4+
869	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
870	SiCl₄	Silane, tetrachloro-	sicl4
871	CF₃I	trifluoroiodomethane	cf3i
872	CBrCl₃	Methane, bromotrichloro-	cbrcl3
873	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
874	GeCl₄	Germanium Tetrachloride	gecl4
875	CCl₃I	trichloroiodomethane	ccl3i
876	CFClBrI	fluorochlorobromoiodomethane	cfclbri
877	CF₂I₂	difluorodiiodomethane	cf2i2
878	CBr₄	Carbon tetrabromide	cbr4
879	CCl₂I₂	dichlorodiiodomethane	ccl2i2
880	CBr₃I	tribromoiododmethane	cbr3i
881	CI₄	tetraiodomethane	ci4
882	SiI₄	silicon tetraiodide	sii4
883	C₂HF₃	Trifluoroethylene	c2hf3
884	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
885	CHClCCl₂	Trichloroethylene	chclccl2
886	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
887	HClO₄	perchloric acid	hclo4
888	HSO₃F	Fluorosulfonic acid	hso3f
889	CF₃OH	trifluoromethanol	cf3oh
890	CHClCCHCl	1,3-dichloroallene	chclcchcl
891	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
892	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
893	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
894	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
895	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
896	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
897	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
898	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
899	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
900	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
901	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
902	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
903	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
904	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
905	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
906	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
907	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
908	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
909	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
910	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
911	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
912	C₄H₉F	1-fluorobutane	butaf1
913	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
914	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
915	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
916	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
917	XeF₄	Xenon tetrafluoride	xef4
918	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
919	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
920	C₆H₄	Benzyne	benzyne
921	C₆H₅	phenyl	phenyl
922	C₆H₅^-	phenyl anion	phenyl-
923	C₆H₆	2,4-Hexadiyne	hexadiyne
924	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
925	C₆H₆⁺	Benzene cation	c6h6+
926	C₆H₈	(E)-hexa-1,3,5-triene	c821078
927	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
928	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
929	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
930	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
931	C₆H₈	3-Methylenecyclopentene	c930267
932	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
933	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
934	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
935	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
936	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
937	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
938	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
939	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
940	C₆H₁₀	1-Hexyne	hexyne1
941	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
942	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
943	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
944	C₆H₁₀	2-Hexyne	c764352
945	C₆H₁₀	cyclohexene	cyclohexene
946	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
947	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
948	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
949	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
950	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
951	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
952	C₆H₁₂	(E)-2-Hexene	e2hexene
953	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
954	C₆H₁₂	(E)-hex-3-ene	e3hexene
955	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
956	C₆H₁₂	(Z)-hex-2-ene	z2hexene
957	C₆H₁₂	(Z)-hex-3-ene	z3hexene
958	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
959	C₆H₁₂	3-methylenepentane	c760214
960	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
961	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
962	C₆H₁₂	Cyclohexane	cyclohexane
963	C₆H₁₂	Cyclopentane, methyl-	c96377
964	C₆H₁₂	Ethylcyclobutane	c4806615
965	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
966	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
967	C₆H₁₄	Hexane	hexane
968	C₆H₁₄	Pentane, 2-methyl-	penta2
969	C₆H₁₄	Pentane, 3-methyl-	penta3
970	C₄N₂	2-Butynedinitrile	c4n2
971	C₂H₂N₄	sym-tetrazine	ttz
972	C₃H₃N₃	1,3,5-Triazine	triazine135
973	CH₃N₅	5-Aminotetrazole	c4418615
974	C₄H₄N₂	1,3-Diazine	diazine13
975	C₄H₄N₂	Pyrazine	pyrazine
976	C₄H₄N₂	Pyridazine	pyridazine
977	C₄H₄N₂	Succinonitrile	c110612
978	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
979	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
980	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
981	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
982	C₅H₅N	E-2,4-pentadienenitrile	bdcn
983	C₅H₅N	Pyridine	pyridine
984	B₃N₃H₆	borazine	borazine
985	C₆H₆	Fulvene	fulvene
986	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
987	C₅H₇N	(E)-2-Pentenenitrile	c26294984
988	C₅H₇N	(E)-3-Pentenenitrile	c16529661
989	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
990	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
991	C₅H₇N	Cyclobutanecarbonitrile	c4426113
992	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
993	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
994	C₅H₉N	Pentanenitrile	c110598
995	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
996	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
997	C₅H₁₁N	Cyclopentanamine	cypentam
998	C₅H₁₁N	Piperidine	piper
999	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1000	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1001	Li₂CO₃	Lithium Carbonate	li2co3
1002	Na₂CO₃	Sodium Carbonate	na2co3
1003	C₂O₄^--	oxalate anion	c2o4
1004	C₂H₃NO₃	Oxamic acid	oxamic
1005	C₄H₄O₂	2(5H)-Furanone	furanone
1006	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1007	C₂H₄N₂O₂	Oxalamide	oxalamide
1008	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1009	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1010	C₄H₅NO	3-Methylisoxazole	isox3m
1011	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1012	C₄H₅NS	4-Methylthiazole	c693958
1013	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1014	C₅H₆O	2-methylfuran	furan2m
1015	C₅H₆O	3-Methylfuran	furan3m
1016	C₅H₆S	Thiophene, 2-methyl-	c554143
1017	C₅H₆S	Thiophene, 3-methyl-	c616444
1018	C₄H₆O₂	2,3-Butanedione	c431038
1019	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1020	C₄H₆O₂	Crotonic Acid	crot
1021	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1022	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1023	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1024	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1025	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1026	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1027	C₄H₆OS	Vinyl sulfoxide	c1115157
1028	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1029	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1030	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1031	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1032	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1033	C₄H₇NO	2-Pyrrolidinone	c616455
1034	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1035	C₄H₇NO	Methacrylamide	c79390
1036	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1037	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1038	C₃H₇ONO	Propyl nitrite	prono
1039	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1040	CH₃CH(NH₂)COOH	Alanine	alanine
1041	CH₃NHCH₂COOH	Sarcosine	sarcosine
1042	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1043	NH₂COOC₂H₅	Urethane	urethane
1044	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1045	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1046	C₅H₈O	Methyl cyclopropyl ketone	c765435
1047	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1048	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1049	C₄H₈O₂	1,3-Dioxane	dioxan13
1050	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1051	C₄H₈O₂	1,4-Dioxane	dioxan14
1052	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1053	C₄H₈OS	s-Ethyl thioacetate	c625605
1054	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1055	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1056	C₄H₉NO	Butanamide	c541355
1057	C₄H₉NO	Propanamide, 2-methyl-	c563837
1058	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1059	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1060	C₅H₁₀O	2-Pentanone	mpk
1061	C₅H₁₀O	Cyclopentanol	c96413
1062	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1063	C₅H₁₀O	Pentanal	pal
1064	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1065	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1066	C₅H₁₀S	Cyclopentanethiol	c1679078
1067	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1068	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1069	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1070	C₄H₁₀O₂	1,3-Butanediol	budiol13
1071	C₄H₁₀O₂	1,4-Butanediol	budiol14
1072	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1073	C₄H₁₀OS	Diethyl sulfoxide	c70291
1074	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1075	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1076	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1077	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1078	C₅H₁₂O	1-Pentanol	pentanol1
1079	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1080	C₅H₁₂O	2-Pentanol	peol2
1081	C₅H₁₂O	3-Pentanol	pentan3ol
1082	C₅H₁₂O	Butane, 1-methoxy-	meobu
1083	C₅H₁₂O	Propane, 1-ethoxy-	proet
1084	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1085	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1086	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1087	C₅H₁₂S	1-Pentanethiol	c110667
1088	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1089	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1090	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1091	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1092	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1093	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1094	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1095	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1096	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1097	B₂F₄	Diboron tetrafluoride	b2f4
1098	B₂Cl₄	Diboron tetrachloride	b2cl4
1099	C₂F₄	Tetrafluoroethylene	c2f4
1100	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1101	C₂FCl₃	fluorotrichloroethene	c2fcl3
1102	C₂Cl₄	Tetrachloroethylene	c2cl4
1103	AsF₅	Arsenic pentafluoride	asf5
1104	PCl₅	Phosphorus pentachloride	pcl5
1105	SF₅	Sulfur pentafluoride	sf5
1106	SbCl₅	Antimony pentachloride	sbcl5
1107	BrF₅	bromine pentafluoride	brf5
1108	ClF₅	chlorinepentafluoride	clf5
1109	IF₅	pentafluoroiodine	if5
1110	CF₃CHO	trifluoroacetaldehyde	cf3cho
1111	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1112	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1113	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1114	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1115	CF₃COOH	trifluoroacetic acid	cf3cooh
1116	C₄H₃ClO	Furan, 2-chloro	fur2cl
1117	C₄H₃ClO	Furan,3-chloro	fur3cl
1118	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1119	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1120	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1121	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1122	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1123	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1124	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1125	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1126	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1127	C₆H₅CH₂	benzyl radical	benzyl
1128	C₆H₅CH₃	toluene	toluene
1129	C₇H₈	cycloheptatriene	cht
1130	C₇H₈	Norbornadiene	norbor
1131	C₇H₈	Quadricyclane	qucy
1132	C₇H₁₂	Norbornane	nor
1133	C₇H₁₄	cycloheptane	c7h14
1134	C₇H₁₆	2-methylhexane	2mhex
1135	C₇H₁₆	3-methylhexane	hex3m
1136	C₇H₁₆	heptane	heptane
1137	C₆H₇N	2-Methylpyridine	mp
1138	C₆H₅NH₂	aniline	aniline
1139	C₆H₁₃N	2-Methylpiperidine	pip2m
1140	C₆H₁₃N	cyclohexanamine	cham
1141	C₆H₁₅N	triethylamine	tea
1142	N₂O₅	Dinitrogen pentoxide	n2o5
1143	C₄H₂O₃	Maleic Anhydride	malan
1144	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1145	C₆H₅O	phenoxy radical	phenoxy
1146	C₅H₅NO	2(1H)-Pyridinone	c72762006
1147	C₅H₅NO	2(3H)-Pyridinone	c9000048
1148	C₅H₅NO	2(5H)-Pyridinone	c9000037
1149	C₅H₅NO	2-Pyridinol	c109104
1150	C₅H₅NO	3(2H)-Pyridinone	c9000004
1151	C₅H₅NO	3(4H)-Pyridinone	c9000026
1152	C₅H₅NO	3(6H)-Pyridinone	c9000015
1153	C₅H₅NO	3-Pyridinol	c109002
1154	C₅H₅NO	4(1H)-Pryidinone	c9000060
1155	C₅H₅NO	4(3H)-Pryidinone	c9000059
1156	C₅H₅NO	4-Pyridinol	c626642
1157	C₆H₅OH	phenol	phenol
1158	C₆H₆O	2,4-Cyclohexadienone	c24599573
1159	C₆H₅SH	Benzenethiol	phsh
1160	HO₂CCHNH₂CH₂OH	Serine	serine
1161	C₄H₈O₂S	Sulfolane	sulfolane
1162	CH(C₂H₃)₃	trivinyl methane	tvm
1163	C₆H₁₀O	cyclohexanone	chexo
1164	C₆H₁₂O	hexanal	c6h12o
1165	C₃H₇OC₃H₇	di-n-propyl ether	propr
1166	CF₃COF	trifluoroacetyl fluoride	cf3cof
1167	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1168	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1169	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1170	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1171	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1172	C₆H₅F	Fluorobenzene	bzf
1173	C₆H₅Cl	chlorobenzene	bzcl
1174	C₆H₅Br	bromobenzene	bzbr
1175	C₈H₆	Calicene	calicene
1176	C₆H₅CCH	phenylacetylene	phac
1177	C₈H₆	benzocyclobutadiene	bcbd
1178	C₈H₆	Pentalene	pentalene
1179	C₆H₅CHCH₂	Styrene	styrene
1180	C₈H₈	cyclooctatetraene	cot
1181	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1182	CH₃C₆H₄CH₃	meta-xylene	mxylene
1183	CH₃C₆H₄CH₃	paraxylene	pxylene
1184	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1185	C₈H₁₆	cyclooctane	cyclooct
1186	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1187	C₈H₁₈	Octane	c8h18
1188	C₆H₅CN	phenyl cyanide	phcn
1189	C₄O₄^--	squarate dianion	c4o4--
1190	S₈	Octasulfur	s8
1191	C₆H₄O₂	parabenzoquinone	pbq
1192	C₄H₄N₂O₂	Uracil	uracil
1193	C₆H₅OCH₃	Anisole	anisole
1194	C₆H₁₂O₂	Methyl pivalate	c598981
1195	C₆H₁₂O₂	Hexanoic acid	hexa
1196	C₄F₄	tetrafluorcyclobutadiene	c4f4
1197	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1198	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1199	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1200	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1201	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1202	C₂F₆	hexafluoroethane	c2f6
1203	IF₇	Iodine heptafluoride	if7
1204	C₆H₄F₂	metadifluorobenzene	mdfb
1205	C₆H₄F₂	orthodifluorobenzene	odfb
1206	C₉H₈	Indene	indene
1207	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1208	C₉H₁₂	n-propyl benzene	prbz
1209	C₉H₂₀	Nonane	nonane
1210	C₅H₄N₄	purine	purine
1211	C₈H₇N	Indole	indole
1212	C₆H₅NO₂	Nitrobenzene	c6h5no2
1213	C₆H₅COOH	benzoic acid	benzo
1214	CH₃COC₆H₅	acetophenone	acph
1215	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1216	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1217	C₈H₁₈O	1-Octanol	octanol
1218	C₁₀H₁₆	adamantane	adamantane
1219	C₆N₄	Tetracyanoethylene	tcne
1220	C₆N₄^-	tetracyanoethylene anion	tcne-
1221	C₄F₆	perfluorobutadiene	c4f6
1222	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1223	C₃F₈	perfluoropropane	c3f8
1224	Fe(CO)₅	Iron pentacarbonyl	ipc
1225	Fe(C₅H₅)₂	ferrocene	fecp2
1226	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1227	C₁₂H₈	Acenaphthylene	acenaph
1228	C₁₂H₈	biphenylene	biph
1229	C₁₂H₁₀	biphenyl	biphenyl
1230	C₁₂H₁₀	Heptalene	heptalene
1231	C₆H₁₂O₆	Inositol	inositol
1232	C₆F₆	hexafluorobenzene	c6f6
1233	C₁₄H₁₀	Anthracene	anth
1234	C₁₄H₁₀	Phenanthrene	phenanthrene
1235	C₁₂H₁₀N₂	azobenzene	azobenzene
1236	C₁₆H₁₀	Pyrene	pyrene
1237	C₁₈H₁₂	Tetracene	tetracene
1238	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