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

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

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	BeH	beryllium monohydride	²Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	TiH	Titanium monohydride	⁴Φ	C_∞v
17	ZnH⁺	Zinc, protonated
18	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
19	BeH₂⁺	Beryllium dihydride cation
20	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
21	Al	Aluminum atom	²P	K_h
22	Al^-	Aluminum atom anion	³P	K_h
23	Al⁺	Aluminum atom cation	¹S	K_h
24	Sc	Scandium atom	²D	K_h
25	Sc⁺	Scandium cation	³D	K_h
26	Ga	Gallium atom	²P
27	Ga^-	Gallium atom anion	³P	O_h
28	Ga⁺	Gallium atom cation	¹S
29	BH	Boron monohydride	¹Σ	C_∞v
30	BH	Boron monohydride	³Π	C_∞v
31	ScH	Scandium monohydride	¹Σ	C_∞v
32	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
33	GaH	Gallium monohydride	¹Σ	C_∞v
34	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
35	BH₂^-	boron dihydride anion	¹A₁	C_2v
36	BH₃	boron trihydride	¹A₁^'	D_3h
37	BH₃⁺	boron trihydride cation	²B₂	C_2v
38	BH₃⁺	boron trihydride cation		C_2v
39	AlH₃	aluminum trihydride	¹A₁^'	D_3h
40	AlH₃^-	aluminum trihydride anion		C_3v
41	ScH₃	Scandium trihydride	¹A₁^'	D_3h
42	ScH₃	Scandium trihydride	¹A₁	C_3v
43	GaH₃	Gallium trihydride	¹A₁^'	D_3h
44	BH₄	borohydride	²B₂	C_2v
45	BH₄^-	borohydride anion	¹A₁	T_d
46	C	Carbon atom	³P₀	K_h
47	C^-	Carbon atom anion	²D	K_h
48	Si^-	Silicon atom anion	⁴S	K_h
49	Ge	Germanium atom	³P	K_h
50	Ge^-	Germanium anion	⁴S	K_h
51	Ge⁺	Germanium cation	²P	K_h
52	CH	Methylidyne	²Π_1/2	C_∞v
53	SiH	Silylidyne	²Π	C_∞v
54	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
55	GeH	germylidene	²Π	C_∞v
56	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
57	CH₂	Methylene	³B₁	C_2v
58	CH₂	Methylene	³Σ_G	D_∞h
59	CH₂	Methylene	¹A₁	C_2v
60	CH₂^-	methylene anion	²B₁	C_2v
61	CH₂⁺	methylene cation	²A₁	C_2v
62	CH₂⁺	methylene cation	²Π	D_∞h
63	SiH₂	silicon dihydride	¹A₁	C_2v
64	SiH₂	silicon dihydride	³B₁	C_2v
65	GeH₂	germylene	¹A₁	C_2v
66	CH₃	Methyl radical	²A₁	D_3h
67	CH₃^-	methyl anion	¹A₁	C_3v
68	CH₃⁺	methyl cation	¹A₁^'	D_3h
69	SiH₃	Silyl radical	²A₁	C_3v
70	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
71	GeH₃	Germyl radical	²A₁	C_3v
72	GeH₃⁺	germyl cation	¹A₁^'	D_3h
73	CH₄	Methane	¹A₁	T_d
74	CH₄^-	Methane anion	²A₁	T_d
75	SiH₂D₂	silane-d2
76	SiH₄	Silane	¹A₁	T_d
77	GeH₄	Germane	¹A₁	T_d
78	SiH₅⁺	Silane, protonated
79	N	Nitrogen atom	⁴S	K_h
80	P	Phosphorus atom	⁴S	K_h
81	V	Vanadium atom	⁴F	K_h
82	V⁺	Vanadium atom cation	⁵D	K_h
83	As	Arsenic atomic	⁴S	K_h
84	As^-	Arsenic anion	³P	K_h
85	As⁺	Arsenic cation	³P	K_h
86	PH	phosphorus monohydride	³Σ^-	C_∞v
87	AsH	Arsenic monohydride	³Σ	C_∞v
88	NH₂	Amino radical	²B₁	C_2v
89	NH₂⁺	Amino cation	³B₁	C_2v
90	NH₂⁺	Amino cation	¹A₁	C_2v
91	NH₃	Ammonia	¹A₁	C_3v
92	NH₃^-	Ammonia anion	²A₁	C_3v
93	NH₃⁺	ammonia cation	²A₂^"	D_3h
94	PH₃	Phosphine	¹A₁	C_3v
95	PH₃⁺	Phosphine cation	²A₁	C_3v
96	AsH₃	Arsine	¹A₁	C_3v
97	AsH₃⁺	Arsine cation	²A₁	C_3v
98	AsH₄⁺	Arsonium
99	NH₄	Ammonium radical
100	NH₄⁺	ammonium cation	¹A₁	T_d
101	PH₄	Phosphoranyl radical
102	PH₄⁺	phosphonium cation
103	O	Oxygen atom	³S	K_h
104	S	Sulfur atom	³P	K_h
105	S	Sulfur atom
106	S^-	Sulfur atom anion	²P	K_h
107	S⁺	Sulfur atom cation	⁴S	K_h
108	Se	Selenium atom	³P	K_h
109	Se^-	Selenium atom anion	²P	K_h
110	Se⁺	Selenium atom cation	⁴S	K_h
111	OH	Hydroxyl radical	²Π	C_∞v
112	OH^-	hydroxide anion	¹Σ	C_∞v
113	OH⁺	hydoxyl cation	³Σ	C_∞v
114	HS	Mercapto radical	²Π	C_∞v
115	HS^-	mercapto anion	¹Σ	C_∞v
116	HS⁺	sulfur monohydride cation	³Σ	C_∞v
117	CrH	Chromium hydride	⁶Σ	C_∞v
118	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
119	HSe	Selenium monohydride	²Π	C_∞v
120	HSe^-	selenium monohydride anion	¹Σ	C_∞v
121	HSe⁺	selenium monohydride cation	³Σ	C_∞v
122	H₂O	Water	¹A₁	C_2v
123	H₂O^-	water anion	²A₁	C_2v
124	H₂O^-	water anion	²A^'	C_s
125	H₂O⁺	water cation	²B₁	C_2v
126	HDO	Water-d1	¹A₁	C_2v
127	H₂S	Hydrogen sulfide	¹A₁	C_2v
128	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
129	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
130	H₂Se	Hydrogen selenide	¹A₁	C_2v
131	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
132	H₃O⁺	hydronium cation	¹A₁	C_3v
133	H₃S⁺	Sulfonium cation	¹A₁	C_3v
134	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
135	F	Fluorine atom	²P	K_h
136	F^-	Fluorine atom anion	¹S	K_h
137	F⁺	Fluorine atom cation	³S	K_h
138	F⁺	Fluorine atom cation	¹D	K_h
139	Cl	Chlorine atom	²P	K_h
140	Cl^-	Chlorine atom anion	¹S	K_h
141	Cl⁺	Chlorine atom cation	³P	K_h
142	Cl⁺	Chlorine atom cation	¹D	K_h
143	Br	Bromine atom	²P	K_h
144	Br^-	Bromine atom anion	¹S	K_h
145	Br⁺	Bromine atom cation	³P	K_h
146	HF	Hydrogen fluoride	¹Σ	C_∞v
147	HF^-	hydrogen fluoride anion	²Σ	C_∞v
148	HF⁺	hydrogen fluoride cation	²Π	C_∞v
149	HCl	Hydrogen chloride	¹Σ	C_∞v
150	HCl^-	hydrogen chloride anion	²Σ	C_∞v
151	HCl⁺	hydrogen chloride cation	²Π	C_∞v
152	HBr	hydrogen bromide	¹Σ	C_∞v
153	HBr^-	hydrogen bromide anion	²Σ	C_∞v
154	HBr⁺	hydrogen bromide cation	²Π	C_∞v
155	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
156	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
157	Ne	Neon atom	¹S	K_h
158	Ne	Neon atom
159	Kr	Krypton atom	¹S	K_h
160	Kr⁺	Krypton cation	²P	K_h
161	HeLi⁺	Helium Lithium cation
162	NeH	neon hydrogen	²Σ	C_∞v
163	ArH⁺	Argon hydride cation	¹Σ	C_∞v
164	KrH⁺	Protonated Krypton	¹Σ	C_∞v
165	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
166	NaLi	lithium sodium	¹Σ	C_∞v
167	Na₂	Sodium diatomic	¹Σ_g	D_∞h
168	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
169	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
170	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
171	Be₂	Beryllium diatomic	³Π_g	D_∞h
172	BeMg	Beryllium Magnesium	¹Σ	C_∞v
173	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
174	LiB	Lithium boride	³Π	C_∞v
175	LiAl	Lithium Aluminum
176	NaAl	Sodium aluminum	¹Σ	C_∞v
177	BeB	Beryllium monoboride	²Π	C_∞v
178	B₂	Boron diatomic	³Σ_g	D_∞h
179	B₂	Boron diatomic	¹Σ_g	D_∞h
180	B₂	Boron diatomic	⁵Σ_u	D_∞h
181	B₂⁺	Boron diatomic cation	²Π	D_∞h
182	BAl	Boron Aluminum	³Σ	C_∞v
183	BGa	Boron Gallium	³Σ	C_∞v
184	AlGa	Aluminum Gallium	³Σ	C_∞v
185	AlGa	Aluminum Gallium	¹Σ	C_∞v
186	Ga₂	Gallium diatomic	³P_iu
187	HBBH	Diborane(2)	³Σ_G	D_∞h
188	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
189	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
190	B₂H₆	Diborane	¹A_g	D_2h
191	B₂H₆⁺	Diborane cation
192	Ga₂H₆	digallane	¹A_G	D_2h
193	BeC	Beryllium Carbide	³Σ^-	C_∞v
194	BeC	Beryllium Carbide
195	AlC	Aluminum carbide	⁴Σ	C_∞v
196	BSi	Boron silicide	⁴Σ	C_∞v
197	BSi	Boron silicide	²Σ	C_∞v
198	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
199	C₂	Carbon diatomic	³Σ_g^-
200	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
201	SiC	silicon monocarbide	³Σ	C_∞v
202	SiC	silicon monocarbide	¹Σ	C_∞v
203	GeC	Germanium monocarbide	¹Σ	C_∞v
204	SiGe	Silicon Germanium
205	C₂H	Ethynyl radical	²Σ	C_∞v
206	C₂H^-	Ethynyl anion	¹Σ	C_∞v
207	C₂H₂	Acetylene	¹Σ_g	D_∞h
208	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
209	C₂H₂⁺	acetylene cation
210	H₂CC^-	vinylidene anion
211	HCCH^-	acetylene anion
212	HCCH^-	acetylene anion
213	Si₂H₂	disilyne
214	Si₂H₂	disilyne
215	Si₂H₂	disilyne
216	Si₂H₂	disilyne
217	CH₃Li	methyl lithium	¹A₁	C_3v
218	CH₂BH	methyleneborane	¹A₁	C_2v
219	C₂H₃	vinyl	²A^'	C_s
220	C₂H₃^-	vinyl anion	¹A^'	C_s
221	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
222	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
223	C₂H₄	Ethylene	¹A_g	D_2h
224	C₂H₄^-	Ethylene anion	²A_g	C_2h
225	C₂H₄⁺	Ethylene cation	²B₃	D₂
226	Si₂H₄	Disilene
227	Si₂H₄	Disilene
228	Si₂H₄	Disilene
229	CH₃BH₂	methylborane	¹A^'	C_s
230	C₂H₅	Ethyl radical	²A^'	C_s
231	C₂H₆	Ethane	¹A_1g	D_3d
232	Si₂H₆	disilane	¹E_u	D_3d
233	LiN	Lithium Nitride	³Σ	C_∞v
234	LiP	Lithium monophosphide
235	LiP	Lithium monophosphide
236	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
237	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
238	MgN	Magnesium Nitride
239	MgN	Magnesium Nitride
240	BP	Boron monophosphide	³Π	C_∞v
241	BP	Boron monophosphide	¹Σ	C_∞v
242	AlP	Aluminum monophosphide	³Σ	C_∞v
243	AlP	Aluminum monophosphide	³Π	C_∞v
244	AlP	Aluminum monophosphide	¹Σ	C_∞v
245	GaP	Gallium monophosphide	³Σ	C_∞v
246	GaP	Gallium monophosphide	¹Σ	C_∞v
247	GaAs	Gallium arsenide	³Π
248	GaAs	Gallium arsenide	¹Σ
249	BN	boron nitride	³Π	C_∞v
250	BN	boron nitride	¹Σ	C_∞v
251	CN	Cyano radical	²Σ	C_∞v
252	CN^-	cyanide anion	¹Σ	C_∞v
253	SiP	Silicon monophosphide	²Π	C_∞v
254	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
255	N₂	Nitrogen diatomic
256	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
257	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
258	PN	Phosphorus mononitride	¹Σ	C_∞v
259	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
260	HCN	Hydrogen cyanide	¹Σ	C_∞v
261	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
262	HNC⁺	hydrogen isocyanide cation
263	HCP⁺	Phosphaethyne cation
264	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
265	LiNH₂	lithium amide
266	HBNH	Boranimine	¹Σ	C_∞v
267	CNH₂	Aminomethylidyne radical	²B₂	C_2v
268	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
269	H₂NN	Isodiazene
270	N₂H₂	(E)-diazene	¹A_g	C_2h
271	N₂H₂	(Z)-Diazene	¹A₁	C_2v
272	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
273	CH₂NH	Methanimine	¹A^'	C_s
274	CH₂NH⁺	Methanimine cation
275	CHNH₂	aminomethylene
276	CHNH₂⁺	Aminocarbene cation
277	BH₂NH₂	Boranamine
278	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
279	N₂H₄	Hydrazine	¹A	C₂
280	N₂H₄⁺	hydrazine cation	²A_G	C_2h
281	CH₃NH₂	methyl amine	¹A^'	C_s
282	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
283	SiH₃NH₂	Silane, amino
284	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
285	BH₃PH₃	borane phosphine
286	BH₃NH₃	borane ammonia	¹A₁	C_3v
287	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
288	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
289	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
290	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
291	N₂H₇⁺	ammonia ammonium dimer
292	LiO	lithium oxide	²Σ	C_∞v
293	LiS	Lithium monosulfide	²Π	C_∞v
294	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
295	NaO	sodium monoxide	²Σ	C_∞v
296	NaS	Sodium sulfide	²Π	C_∞v
297	LiSe	Lithium monoselenide
298	BeO	beryllium oxide	¹Σ	C_∞v
299	BO	boron monoxide	²Σ	C_∞v
300	ScO	Scandium monoxide	²Σ	C_∞v
301	GaO	Gallium monoxide	²Σ	C_∞v
302	GaS	Gallium monosulfide
303	CO	Carbon monoxide	¹Σ	C_∞v
304	CO^-	carbon monoxide anion	²Π	C_∞v
305	CO⁺	carbon monoxide cation	²Σ	C_∞v
306	SiO	Silicon monoxide	¹Σ	C_∞v
307	SiS	silicon monosulfide	¹Σ	C_∞v
308	TiO	Titanium monoxide	³Δ	C_∞v
309	CSe	Carbon monoselenide	¹Σ	C_∞v
310	GeO	Germanium monoxide	¹Σ	C_∞v
311	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
312	GeS	Germanium monosulfide	¹Σ	C_∞v
313	SiSe	Silicon Monoselenide
314	SiSe⁺	Silicon Monoselenide cation
315	GeSe	Germanium monoselenide
316	NO	Nitric oxide	²Π	C_∞v
317	NO^-	nitric oxide anion	³Σ	C_∞v
318	NO⁺	nitric oxide cation	¹Σ	C_∞v
319	NS	Mononitrogen monosulfide	²Π	C_∞v
320	PO	Phosphorus monoxide	²Π	C_∞v
321	PS	phosphorus sulfide	²Σ	C_∞v
322	VO	Vanadium monoxide	⁴Σ^-
323	NSe	Nitrogen monoselenide	²Π	C_∞v
324	AsS	Arsenic monosulfide	²Π	C_∞v
325	PSe	Phosphorus monoselenide	²Π	C_∞v
326	AsSe	Arsenic monoselenide	²Π	C_∞v
327	O₂	Oxygen diatomic	³Σ_g	D_∞h
328	O₂^-	oxygen diatomic anion	²Π	D_∞h
329	O₂^--	dioxygen dianion
330	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
331	SO	Sulfur monoxide	³Σ	C_∞v
332	SO	Sulfur monoxide	¹Σ	C_∞v
333	SO⁺	sulfur monoxide cation	²Π	C_∞v
334	S₂	Sulfur diatomic	³Σ_g	D_∞h
335	SeO	Selenium monoxide	³Σ	C_∞v
336	Se₂	Selenium diatomic	³Σ_g	D_∞h
337	LiOH	lithium hydroxide	¹Σ	C_∞v
338	BeOH	beryllium monohydroxide	²A^'	C_s
339	BeOH	beryllium monohydroxide	²Σ	C_∞v
340	HBO	Boron hydride oxide	¹Σ	C_∞v
341	HBS	hydrogen boron sulfide	¹Σ	C_∞v
342	COH	Hydroxymethylidyne
343	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
344	HCO	Formyl radical	²A^'	C_s
345	HCO^-	formyl anion	¹A^'	C_s
346	HCO⁺	Formyl cation	¹Σ	C_∞v
347	HNO	Nitrosyl hydride	¹A^'	C_s
348	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
349	NOH	Hydroxyimidogen	³A^"	C_s
350	NOH⁺	O-protonated nitric oxide	²A^'	C_s
351	HO₂	Hydroperoxy radical	²A^"	C_s
352	HO₂⁺	Hydroperoxy cation	³A^"	C_s
353	HSO⁺	Sulfur Monoxide, S-protonated
354	SOH	Sulfur Hydroxide
355	SOH⁺	Sulfur Monoxide, protonated
356	H₂CO	Formaldehyde	¹A₁	C_2v
357	H₂CO^-	formaldehyde anion	²A^'	C_s
358	H₂CO^-	formaldehyde anion
359	H₂CO⁺	formaldehyde cation	²B₂	C_2v
360	H₂CS	Thioformaldehyde	¹A₁	C_2v
361	H₂CS^-	thioformaldehyde anion
362	H₂CS^-	thioformaldehyde anion
363	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
364	H₂CSe	Selenoformaldehyde
365	H₂NO	nitroxide	²B₁	C_2v
366	H₂NO	nitroxide	²A^'	C_s
367	H₂O₂	Hydrogen peroxide	¹A	C₂
368	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
369	H₂OO	water oxide
370	HOSH	hydrogen thioperoxide
371	H₂S₂	Disulfane	¹A	C₂
372	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
373	H₂Se₂	hydrogen diselenide
374	CH₂OH	Hydroxymethyl radical	²A	C₁
375	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
376	CH₃O^-	methoxy anion	¹A₁	C_3v
377	CH₃O⁺	Methoxy cation	³A₁	C_3v
378	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
379	NH₂OH	hydroxylamine	¹A^'	C_s
380	NH₂OH⁺	Hydroxylamine cation
381	H₂POH	Phosphinous acid	¹A₁^'	CS trans
382	H₂POH	Phosphinous acid	¹A₁^'	CS cis
383	H₃PO	Phosphine oxide	¹A₁	C_3v
384	NH₂SH	Thiohydroxylamine
385	NH₂SH	Thiohydroxylamine
386	NH₃S	sulfidoazane
387	CH₃OH	Methyl alcohol	¹A^'	C_s
388	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
389	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
390	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
391	CH₃SH	Methanethiol	¹A^'	C_s
392	CH₃SH⁺	Methanethiol cation	²A^"	C_s
393	SiH₃OH	silanol
394	NH₂OH₂⁺	protonated hydroxylamine
395	NH₃OH⁺	N-protonated hydroxylamine
396	H₂OH₂O	water dimer	¹A^'	C_s
397	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
398	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
399	LiF	lithium fluoride	¹Σ	C_∞v
400	LiCl	lithium chloride	¹Σ	C_∞v
401	NaF	sodium fluoride	¹Σ	C_∞v
402	NaF⁺	sodium fluoride cation	²Σ	C_∞v
403	NaCl	Sodium Chloride	¹Σ	C_∞v
404	LiBr	Lithium Bromide	¹Σ	C_∞v
405	LiF⁺	lithium fluoride cation	²Π	C_∞v
406	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
407	TiCl	Titanium Monochloride	⁴Σ	C_∞v
408	ZnF	Zinc monofluoride	²Σ	C_∞v
409	BF	Boron monofluoride	¹Σ	C_∞v
410	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
411	AlCl	Aluminum monochloride	¹Σ	C_∞v
412	ScF	Scandium monofluoride	¹Σ	C_∞v
413	GaF	Gallium monofluoride	¹Σ	C_∞v
414	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
415	AlBr	Aluminum monobromide
416	GaCl	Gallium monochloride	¹Σ_G	C_∞v
417	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
418	GaBr	Gallium monobromide
419	CF	Fluoromethylidyne	²Π	C_∞v
420	SiF	silicon monofluoride	²Π	C_∞v
421	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
422	SiCl	Clorosilylidyne	²Π	C_∞v
423	CBr	Carbon monobromide	²Π	C_∞v
424	GeF	Germanium monofluoride	²Π	C_∞v
425	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
426	GeCl	Germanium monochloride	²Π	C_∞v
427	GeCl⁺	Germanium monochloride cation
428	SiBr	Silicon monobromide	²Π	C_∞v
429	SiBr⁺	Silicon monobromide cation
430	NCl	nitrogen monochloride	³Σ	C_∞v
431	AsF	Arsenic monofluoride	³Σ	C_∞v
432	AsCl	Arsenic monochloride	³Σ	C_∞v
433	PBr	Phosphorus monobromide
434	FO	Oxygen monofluoride	²Π	C_∞v
435	ClO	Monochlorine monoxide	²Π	C_∞v
436	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
437	SF	Monosulfur monofluoride	²Π	C_∞v
438	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
439	SCl	sulfur monochloride	²Π	C_∞v
440	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
441	BrO	Bromine monoxide	²Π	C_∞v
442	BrO⁺	Bromine monoxide cation
443	SeF	Selenium monofluoride	²Π	C_∞v
444	SBr	Sulfur monobromide radical
445	SBr⁺	Sulfur monobromide cation
446	SeCl	Selenium monochloride	²Π	C_∞v
447	SeBr	Selenium monobromide
448	BrCl	Bromine monochloride	¹Σ	C_∞v
449	F₂	Fluorine diatomic	¹Σ_g	D_∞h
450	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
451	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
452	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
453	ClF⁺	clorine monofluoride cation	²Π	C_∞v
454	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
455	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
456	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
457	BrF	Bromine monofluoride	¹Σ	C_∞v
458	Br₂	Bromine diatomic	¹Σ_g	D_∞h
459	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
460	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
461	HCF	Fluoromethylene	¹A^'	C_s
462	HCF	Fluoromethylene	³A^"	C_s
463	HSiF	fluorosilylene
464	HSiCl	Chlorosilylene
465	HSiBr	monobromosilylene
466	HOF	Hypofluorous acid	¹A^'	C_s
467	HOCl	hypochlorous acid	¹A^'	C_s
468	HOCl⁺	hypochlorous acid cation
469	HOBr	Hypobromous acid	¹A^'	C_s
470	F₂H⁺	Fluorine, protonated	¹A^'	C_s
471	ClFH⁺	Chlorine fluoride, F-protonated
472	FClH⁺	Chlorine fluoride, Cl-protonated
473	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
474	CH₂Br	bromomethyl radical
475	CH₂F	fluoromethyl radical	²A	C_s
476	CH₂F⁺	fluoromethyl cation
477	CH₂Cl⁺	chloromethyl cation
478	CH₂Cl	chloromethyl radical	²A^'	C_s
479	CH₂Cl	chloromethyl radical	²B₁	C_2v
480	NH₂Cl	chloramine	¹A^'	C_s
481	CH₃F⁺	methyl fluoride cation
482	CH₃F	Methyl fluoride	¹A₁	C_3v
483	CH₃Cl	Methyl chloride	¹A₁	C_3v
484	CH₃Cl⁺	Methyl chloride cation
485	SiH₃F	monofluorosilane	¹A₁	C_3v
486	SiH₃Cl	chlorosilane	¹A₁	C₁
487	CH₃Br	methyl bromide	¹A₁	C_3v
488	GeH₃F	monofluorogermane
489	GeH₃Cl	monochlorogermane
490	SiH₃Br	bromosilane	¹A₁	C_3v
491	NH₃Cl⁺	protonated monochloroammonia
492	CH₃ClH⁺	methyl chloride, protonated
493	NH₄Cl	Ammonium chloride
494	LiNe⁺	Lithium Neon cation
495	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
496	Ar₂	Argon diatomic	¹S_g	D_∞h
497	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
498	Li₃	Lithium trimer	²B₂	C_2v
499	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
500	C₃	carbon trimer	¹Σ_g	D_∞h
501	C₃	carbon trimer	¹A₁	C_2v
502	SiC₂	Silicon dicarbide
503	C₃H₃	cyclopropenyl radical	²A^'	C_s
504	C₃H₄	cyclopropene	¹A₁	C_2v
505	CH₂CCH₂	allene	¹A₁	D_2d
506	CH₃CCH	propyne	¹A^'	C_3v
507	C₃H₅	Allyl radical	²A^"	C_s
508	C₃H₆	Cyclopropane	¹A₁^'	D_3h
509	CH₂CHCH₃	Propene	¹A^'	C_s
510	C₃H₇	n-Propyl radical	²A^"	C₁
511	C₃H₇⁺	cyclopropane, protonated
512	CH₃CHCH₃	Isopropyl radical	²A	C₂
513	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
514	C₃H₈	Propane	¹A₁	C_2v
515	Si₃H₈	trisilane
516	LiCN	lithium cyanide	¹Σ	C*V LiCN
517	LiCN	lithium cyanide	¹A^'	C_s
518	LiCN	lithium cyanide	¹Σ	C*V LiNC
519	NaCN	Sodium Cyanide	¹Σ	C_∞v
520	NaCN	Sodium Cyanide	¹A	C_s
521	NaCN	Sodium Cyanide	¹Σ	C_∞v
522	ZnCN	Zinc monocyanide	²Σ	C_∞v
523	ZnNC	Zinc isocyanide	²Σ	C_∞v
524	AlCN	Aluminum monocyanide
525	AlNC	Aluminum isocyanide
526	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
527	CNN	Diazocarbene
528	NCN	Cyanoimidogen	³Σ_g	D_∞h
529	NCN	Cyanoimidogen	¹Σ_g	D_∞h
530	N₃	azide radical	²Π_g	D_∞h
531	N₃⁺	azide cation	³Σ_g	D_∞h
532	N₃⁺	azide cation	³Σ	C_∞v
533	HCCN	cyanomethylene	³A^"	C_s
534	HCCN	cyanomethylene	³Σ	C_∞v
535	HCCN	cyanomethylene
536	HN₃	hydrogen azide	¹A^'	C_s
537	HN₃⁺	Hydrazoic acid cation
538	HNCNH	diiminomethane	¹A	C₂
539	NH₂CN	cyanamide	¹A₁	C_2v
540	HNNNH⁺	1,2-Triazadienium
541	NH₂NN⁺	hydrazoic acid, protonated
542	CH₃CN	Acetonitrile	¹A₁	C_3v
543	CH₃CN^-	acetonitrile anion	²E	C_3v
544	CH₃CN^-	acetonitrile anion	²A^'	C_s
545	CHNCH₂	2H-Azirine
546	CHNHCH	1H-Azirine
547	H₂CCNH	Ethenimine
548	H₂CNCH	methyleneaminomethylene
549	HCCNH₂	Ethynamine
550	HCNCH₂⁺	2H-Azirine cation
551	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
552	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
553	NH₂CNH⁺	cyanamide, cn protonated
554	NH₃CN⁺	cyanamide, amine protonated
555	CH₂CHNH	vinylazine	²A^"	CS cis
556	CH₂CHNH	vinylazine	²A^"	CS trans
557	CH₃CHNH	ethanimine	¹A^'	CS NH down
558	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
559	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
560	CH₃CH₂NH₂	Ethylamine
561	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
562	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
563	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
564	Li₂O	dilithium oxide	¹Σ_g	D_∞h
565	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
566	Li₂S	dilithium sulfide	¹A₁	C_2v
567	Na₂O	disodium monoxide	¹Σ_g	Linear
568	Na₂O	disodium monoxide	¹A₁	C_2v
569	Na₂S	Sodium sulfide
570	Na₂S	Sodium sulfide
571	LiO₂	Lithium dioxide
572	NaO₂	Sodium superoxide
573	CCO	Dicarbon monoxide	³Σ	C_∞v
574	CCO	Dicarbon monoxide	¹Π	C_∞v
575	NCO	isocyanato radical	²Π	C_∞v
576	N₂O	Nitrous oxide	¹Σ	C_∞v
577	N₂O^-	Nitrous oxide anion	²A^'	C_s
578	CO₂	Carbon dioxide	¹Σ_g	D_∞h
579	OCS	Carbonyl sulfide	¹Σ	C_∞v
580	CS₂	Carbon disulfide	¹Σ_g	D_∞h
581	TiO₂	Titanium dioxide	¹A₁	C_2v
582	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
583	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
584	OCSe	Carbonyl selenide	¹Σ	C_∞v
585	SCSe	Carbon sulfide selenide
586	CSe₂	Carbon diselenide	¹A₁	D_∞h
587	NO₂	Nitrogen dioxide	²A₁	C_2v
588	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
589	NSO	sulfinyl amidogen
590	SNO	Nitrogen oxide sulfide
591	O₃	Ozone	¹A₁	C_s
592	SO₂	Sulfur dioxide	¹A₁	C_2v
593	SSO	Disulfur monoxide	¹A^'	C_s
594	S₃	Sulfur trimer	¹A₁	C_2v
595	S₃	Sulfur trimer
596	S₃⁺	Sulfur trimer cation	²B₂	C_2v
597	SeO₂	Selenium dioxide	¹A₁	C_2v
598	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
599	HCCO	ketenyl radical	²Π	C_∞v
600	HCCO	ketenyl radical	²A^"	C_s
601	HCNO	fulminic acid	¹Σ	C_∞v
602	HCNO	fulminic acid	¹A^'	C_s
603	HNCS	Isothiocyanic acid
604	HSCN	thiocyanic acid	¹A^'	C_s
605	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
606	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
607	HOCO	Hydrocarboxyl radical	¹A^'	cis
608	HOCO	Hydrocarboxyl radical	¹A^'	trans
609	O₃H⁺	protonated ozone	¹A^'	C_s
610	O₃H⁺	protonated ozone
611	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
612	C₂H₂O	Oxirene	¹A₁	C_2v
613	CH₂CO	Ketene	¹A₁	C_2v
614	CH₂CS	Thioketene
615	Be(OH)₂	Beryllium hydroxide
616	NH₂NO	Nitrosamide	¹A	C₁
617	H₂COO	Dioxymethyl radical	²A^'	C_s
618	H₂COO⁺	dioxymethyl cation	²A^'	C_s
619	HCOOH	Formic acid	¹A^'	C_s
620	HCOOH	Formic acid
621	HSSSH	trisulfane	¹A^'	C_s
622	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
623	BH₃CO	Borane carbonyl	¹A₁	C_3v
624	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
625	CH₂COH⁺	ketene, protonated
626	CH₂NOH	formaldoxime	¹A^'	C_s
627	CH₃NO	nitrosomethane	¹A^'	C_s
628	CNOH₃	1,2-oxaziridine	¹A	C₁
629	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
630	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
631	CHSNH₂	thioformamide
632	NHCHSH	Methanimidothioic acid
633	C₂H₄O	Ethylene oxide	¹A₁	C_2v
634	C₂H₄O⁺	ethylene oxide cation
635	CH₃CHO	Acetaldehyde	¹A^'	C_s
636	CH₃CHO⁺	acetaldehyde cation
637	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
638	C₂H₄S	Thiirane	¹A₁	C_2v
639	CH₂CHSH	Ethenethiol
640	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
641	NH₂CHOH⁺	Formamide, O-protonated
642	CH₃SSH	Hydrogen methyl disulfide
643	HSCH₂SH	Methanedithiol
644	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
645	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
646	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
647	NH₂CH₂OH	aminomethanol
648	CH₃CH₂OH	Ethanol	¹A^'	C_s
649	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
650	CH₃CH₂SH	ethanethiol	¹A^'	C_s
651	CH₃CH₂SH	ethanethiol	¹A	C₁
652	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
653	CH₃SCH₃⁺	dimethyl sulfide cation
654	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
655	CuF₂	Copper difluoride	²Π_g	D_∞h
656	CNF	iso cyanogen fluoride	¹Σ	C_∞v
657	BrCN	Cyanogen bromide	¹Σ	C_∞v
658	FBO	Boron monofluoride monoxide
659	BeBr₂	Beryllium bromide
660	FCO	Carbonyl fluoride	²A^'	C_s
661	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
662	ClCO	carbonyl monochloride	²A^'	C_s
663	BF₂	Boron difluoride radical	²A₁	C_2v
664	FNO	Nitrosyl fluoride	¹A^'	C_s
665	ClNO	Nitrosyl chloride	¹A^'	C_s
666	FNS	Thionitrosyl fluoride	¹A^'	C_s
667	FSN	Thiazyl fluoride	¹A^'	C_s
668	OPCl	Phosphorus oxychloride
669	CF₂	Difluoromethylene	¹A₁	D_∞h
670	CFCl	chlorofluoromethylene	¹A^'	C_s
671	SiF₂	Silicon difluoride	¹A₁	C_2v
672	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
673	GeCl₂	Germanium dichloride	¹A₁	C_2v
674	CBr₂	dibromomethylene	¹A₁	C_2v
675	CBr₂	dibromomethylene	³B₁	C_2v
676	FOO⁺	Fluorine dioxide cation
677	OClO	Chlorine dioxide	²B₁	D_∞h
678	OClO^-	Chlorine dioxide anion	¹A^'	C_s
679	ClSO	Sulfur chloride oxide	²A^"	C_s
680	BrOO	Bromine dioxide
681	OBrO	Bromine dioxide radical	²B₁	C_2v
682	PF₂	Phosphorus difluoride
683	PF₂⁺	Phosphorus difluoride cation
684	FClO	chlorosyl fluoride	¹A^'	C_s
685	ClOF	Chlorine hypofluorite	¹A^'	C_s
686	SF₂	sulfur difluoride	¹A₁	C_2v
687	SCl₂	Sulfur dichloride	¹A₁	C_2v
688	SeF₂	Selenium difluoride
689	SeCl₂	Selenium Dichloride
690	SBr₂	Sulfur dibromide
691	SeBr₂	Selenium dibromide
692	Br₃^-	tribromide anion
693	SFCl	Sulfur chloride fluoride
694	HCCF	Fluoroacetylene	¹Σ	C_∞v
695	HCCCl	Chloroacetylene	¹Σ	C_∞v
696	HCCBr	bromoacetylene	¹Σ	C_∞v
697	HFCO⁺	formyl fluoride cation	²A^'	C_s
698	CHCl₂	dichloromethyl radical	²B₁	C_2v
699	CHCl₂	dichloromethyl radical	²A^'	C_s
700	CHF₂	difluoromethyl radical	²A	C_s
701	CHF₂⁺	difluoromethyl cation
702	CHFCl	Chlorofluoromethyl radical
703	CHFCl⁺	Chlorofluoromethyl cation
704	CHCl₂⁺	dichloromethyl cation
705	CHBr₂	dibromomethyl radical
706	NHF₂	difluoramine
707	NHCl₂	dichloroamine
708	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
709	SiH₂F₂	difluorosilane
710	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
711	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
712	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
713	CH₂Br₂	dibromomethane	¹A₁	C_2v
714	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
715	CH₃MgBr	Methyl Magnesium Bromide
716	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
717	CH₂FOH	fluoromethanol
718	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
719	CHClCH₃	1-chloroethyl radical	²A	C₁
720	C₂H₅Br	Ethyl bromide	¹A^'	C_s
721	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
722	C₄	Carbon tetramer	³Σ_g	D_∞h
723	C₄	Carbon tetramer
724	C₄H₂	Diacetylene	¹Σ_g	D_∞h
725	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
726	C₄H₄	Tetrahedrane
727	C₄H₆	1-Methylcyclopropene	¹A	C₁
728	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
729	C₄H₈	methylcyclopropane	¹A^'	C_s
730	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
731	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
732	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
733	Li₃N	trilithium nitride	¹A^'	D_3h
734	Li₃N	trilithium nitride	¹A₁	C_3v
735	C₂N₂	Cyanogen	¹Σ_g	D_∞h
736	As₄	Arsenic tetramer	¹A₁	T_d
737	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
738	H₂CNCN	cyanamide, methylene
739	HNCCNH	Ethenediimine
740	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
741	CH₃N₃	methyl azide	¹A^'	C_s
742	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
743	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
744	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
745	C₂H₅CN	ethyl cyanide	¹A^'	C_s
746	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
747	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
748	H₂NCHCHNH₂	diaminoethylene
749	CH₇N₃	triaminomethane
750	C₄H₈	cyclobutane	¹A₁	D_2d
751	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
752	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
753	N(SiH₃)₃	trisilylamine
754	(CH₃)₃NH⁺	protonated trimethyl amine
755	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
756	C₃O	Tricarbon monoxide	¹Σ	C_∞v
757	ONNO	NO dimer	¹A_g	trans C2H
758	ONNO	NO dimer	¹A₁	cis C2V
759	S₂N₂	Disulfur dinitride	¹A_G	D_2h
760	CO₃	Carbon trioxide	¹A₁	C_2v
761	CS₃^--	Carbonotrithioate
762	NO₃^-	nitrate anion	¹A₁^'	D_3h
763	SO₃	Sulfur trioxide	¹A₁^'	D_3h
764	SO₃^--	Sulfate dianion
765	S₄	Sulfur tetramer
766	S₄	Sulfur tetramer
767	S₄	Sulfur tetramer
768	HNO₃	Nitric acid	¹A^'	C_s
769	NH₂NO₂	nitramide	¹A^'	C_s
770	C₃H₂O	Propadienal
771	C₃H₂O	Propadienal
772	C₂H₂O₂	Ethanedial	¹A_g	C_2h
773	H₂SO₃	Sulfurous acid	¹A^'	C_s
774	C₂H₃NO	Nitrosoethylene
775	CH₃NCO	methylisocyante
776	HOCH₂CN	cyanomethanol
777	CH₃NO₂	Methane, nitro-	¹A^'	C_s
778	NH₂COOH	Carbamic acid	¹A^'	C_s
779	NH₂COOH	Carbamic acid	¹A	C₁
780	H₃AlO₃	Aluminum hydroxide
781	CH₂CHCHO	Acrolein	¹A^'	C_s
782	CH₂CHCHO	Acrolein
783	NH₂CONH₂	Urea	¹A	C₂
784	NH₂CONH₂	Urea	¹A^'	C_s
785	NH₂CONH₂	Urea	¹A₁	C_2v
786	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
787	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
788	CH₃COCH₂	Acetonyl radical	²A^"	C_s
789	CH₂C(OH)NH₂	1-amino vinyl alchohol
790	CH₃C(OH)=NH	Ethaninidic acid
791	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
792	HCONHCH₃	N-methylformamide	¹A^'	CS cis
793	HCONHCH₃	N-methylformamide	¹A^'	CS trans
794	CH₃CSNH₂	Ethanethioamide
795	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
796	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
797	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
798	C₃H₅OH	Cyclopropanol	¹A	C₁
799	C₃H₆O	2-Propen-1-ol	¹A	C₁
800	C₃H₆O	Acetone enol	¹A^'	C_s
801	C₃H₆O	Oxetane	¹A₁	C_2v
802	C₃H₆O	Oxetane	¹A^'	C_s
803	CH₃CH₂CHO	Propanal	¹A^'	C_s
804	CH₃COCH₃	Acetone	¹A₁	C_2v
805	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
806	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
807	C₃H₇OH	1-Propanol
808	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
809	Li₂F₂	Lithium fluoride dimer
810	FNO₂	Nitryl fluoride	¹A₁	C_2v
811	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
812	ClONO	chlorine nitrite	¹A^'	CS cis
813	CF₂O	Carbonic difluoride	¹A₁	C_2v
814	CF₂O⁺	Carbonic difluoride cation
815	BF₃⁺	boron trifluoride cation	²B₂	C_2v
816	BF₃⁺	boron trifluoride cation
817	BClF₂	Chlorodifluoroborane
818	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
819	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
820	BCl₃⁺	Boron Trichloride cation
821	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
822	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
823	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
824	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
825	CF₂Cl	difluorochloromethyl radical
826	SiF₃	Silicon trifluoride radical	²A₁	C_3v
827	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
828	CFCl₂	dichlorofluoromethyl radical
829	CBr₃	tribromomethyl radical
830	ClO₂F	Chloryl fluoride	¹A^'	C_s
831	ClOOCl	Dichlorine dioxide	¹A	C₂
832	SSCl₂	Thiothionyl chloride
833	NF₃	Nitrogen trifluoride	¹A₁	C_3v
834	NCl₃	nitrogen trichloride	¹A₁	C_3v
835	AsCl₃	Arsenous trichloride	¹A₁	C_3v
836	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
837	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
838	ClF₃	Chlorine trifluoride	¹A₁	C_2v
839	HClO₃	Chloric Acid	¹A^'	C_s
840	HClO₃	Chloric Acid	¹A	C₁
841	CHF₃	Methane, trifluoro-	¹A₁	C_3v
842	SiHF₃	trifluorosilane
843	CHCl₃	Chloroform	¹A₁	C_3v
844	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
845	CHFClBr	fluorochlorobromomethane	¹A	C₁
846	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
847	CHBr₂F	dibromofluoromethane
848	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
849	AsF₃H⁺	Arsenic trifluoride, protonated
850	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
851	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
852	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
853	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
854	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
855	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
856	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
857	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
858	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
859	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
860	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
861	CH₂BrCH₂Cl	1-bromo-2-chloroethane
862	CH₂BrCH₂Cl	1-bromo-2-chloroethane
863	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
864	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
865	CH₂CHCH₂F	Allyl Fluoride
866	CH₂CHCH₂F	Allyl Fluoride
867	CH₃CHCHF	trans-1-Fluoro-1-propene
868	CH₂FCH₂OH	2-fluoroethanol
869	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
870	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
871	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
872	CH₂FCH₂CH₃	1-Fluoropropane
873	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
874	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
875	B₅H₉	pentaborane9
876	C₅H₄	pentatetraene
877	C₅H₆	Propellane	¹A₁	D_3h
878	C₅H₈	Bicyclo[1.1.1]pentane
879	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
880	CH₂N₄	1H-Tetrazole	¹A^'	C_s
881	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
882	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
883	C₄H₄N	pyrrolide radical	²A₂	C_2v
884	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
885	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
886	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
887	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
888	C₄H₅N	Pyrrole	¹A₁	C_2v
889	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
890	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
891	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
892	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
893	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
894	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
895	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
896	B₂O₃	diboron trioxide
897	B₂O₃	diboron trioxide
898	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
899	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
900	ONONO	Nitrosyl nitrite	¹A₁	C_2v
901	CHOOCHO	diformyl ether
902	C₃H₃NO	Isoxazole	¹A^'	C_s
903	C₃H₃NO	Oxazole	¹A^'	C_s
904	C₃H₃NS	Thiazole
905	C₄H₄O	Furan	¹A₁	C₂
906	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
907	C₄H₄Se	selenophene
908	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
909	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
910	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
911	CH₂CHSCHCH₂	Divinyl sulfide
912	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
913	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
914	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
915	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
916	C₄H₁₀O	Methyl propyl ether	¹A	C₁
917	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
918	C₄H₉SH	1-Butanethiol
919	BrONO₂	Bromine nitrate	¹A^'	C_s
920	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
921	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
922	TiF₄	Titanium tetrafluoride	¹A₁	T_d
923	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
924	GeF₄	Germanium tetrafluoride	¹A₁	T_d
925	CCl₄	Carbon tetrachloride	¹A₁	T_d
926	CBrCl₂F	bromodichlorofluoromethane
927	CBr₂ClF	dibromochlorofluoromethane
928	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
929	CFBr₃	fluorotribromomethane	¹A₁	C_3v
930	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
931	SiBr₄	Silicon tetrabromide	¹A₁	T_d
932	GeBr₄	Germanium tetrabromide
933	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
934	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
935	SeF₄	Selenium tetrafluoride
936	SCl₄	Sulfur tetrachloride
937	CH₂ClCCCl	1,3-dichloropropyne
938	CHCl₂CCH	3,3-dichloropropyne
939	CHCl₂CHO	dichloroacetaldehyde
940	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
941	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
942	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
943	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
944	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
945	CH₂FCH₂CH₂F	1,3-difluoropropane
946	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
947	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
948	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
949	C₂H₂N₂O	Furazan
950	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
951	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
952	C₆H₂	hexatriyne	¹Σ_g	D_∞h
953	C₆H₆	Prismane
954	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
955	C₆H₆	Benzene	¹A_1g	D_6h
956	C₆H₆	Benzvalene	¹A₁	C_2v
957	C₆H₆	Dewar Benzene
958	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
959	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
960	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
961	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
962	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
963	C₆H₁₀	3-Hexyne	¹A₁	C_2v
964	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
965	C₆H₁₂	hex-1-ene	¹A^'	C_s
966	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
967	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
968	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
969	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
970	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
971	C₃H₂O₃	vinylene carbonate
972	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
973	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
974	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
975	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
976	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
977	C₅H₆O	2H-Pyran
978	C₅H₆O	Pentadienal
979	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
980	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
981	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
982	C₅H₈O	Cyclopentanone	¹A	C₂
983	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
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	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
991	C₂ClF₃	Ethene, chlorotrifluoro-
992	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
993	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
994	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
995	C₂Br₄	tetrabromoethene
996	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
997	SiF₅^-	silicon pentafluoride anion
998	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
999	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1000	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1001	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1002	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1003	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1004	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1005	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1006	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1007	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1008	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1009	C₄H₈O₂	Butanoic acid	¹A	C₁
1010	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1011	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1012	CH(CN)₃	tricyanomethane
1013	HN=C=C(CN)₂	Dicyanoketenimine
1014	C₅H₄O₂	furfural	¹A^'	OCCO cis
1015	C₅H₄O₂	furfural	¹A^'	OCCO trans
1016	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1017	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1018	C₅H₈O₂	Acetylacetone	¹A	C₂
1019	C₇H₁₀	Norbornene
1020	C₆H₁₂O	Oxepane
1021	F₂CCCF₂	tetrafluoroallene
1022	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1023	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1024	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1025	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1026	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1027	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1028	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1029	C₈H₈	cubane	¹A_1G	O_h
1030	S₄N₄	Tetrasulfur tetranitride
1031	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1032	C₅H₉NO₂	Proline	¹A	C₁
1033	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1034	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1035	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1036	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1037	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1038	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1039	C₆H₄Cl₂	1,4-dichlorobenzene
1040	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1041	C(CN)₄	tetracyanomethane	¹A₁	T_d
1042	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1043	C₃F₆	hexafluoropropene
1044	C₈H₁₈O	1-Octanol
1045	C₁₀H₈	Azulene	¹A₁	C_2v
1046	C₁₀H₈	naphthalene	¹A_g	D_2h
1047	C₁₀H₁₀	bullvalene
1048	C₁₀H₂₂	Decane	¹A_G	C_2h
1049	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1050	C₁₂H₈	biphenylene	¹A_g	D_2h
1051	S₂F₁₀	disulphur decafluoride
1052	C₁₃H₁₀	Fluorene
1053	C₁₄H₁₄	Bibenzyl	¹A	C₂
1054	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1055	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1056	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1057	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	CuH	Copper monohydride	cuh
28	Be	Beryllium atom	be
29	Be^-	Beryllium atom anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg	Magnesium atom	mg
32	Mg^-	Magnesium atom anion	mg-
33	Mg⁺	Magnesium atom cation	mg+
34	Ca	Calcium atom	ca
35	Ca^-	Calcium atom anion	ca-
36	Ca⁺	Calcium atom cation	ca+
37	Zn	Zinc atom	zn
38	Zn^-	Zinc atom anion	zn-
39	Zn⁺	Zinc atom cation	zn+
40	BeH^-	berylium monohydride anion	beh-
41	BeH⁺	beryllium monohydride cation	beh+
42	MgH^-	magnesium monohydride anion	mgh-
43	MgH⁺	magnesium monohydride cation	mgh+
44	CaH	Calcium monohydride	cah
45	CaH⁺	Calcium monohydride cation	cah+
46	ZnH	Zinc monohydride	znh
47	CaH₂	Calcium Hydride	cah2
48	ZnH₂	Zinc hydride	znh2
49	B	Boron atom	b
50	B^-	Boron atom anion	b-
51	B⁺	Boron atom cation	b+
52	BH^-	boron monohydride anion	bh-
53	BH⁺	boron monohydride cation	bh+
54	AlH	aluminum monohydride	alh
55	AlH^-	aluminum monohydride anion	alh-
56	AlH⁺	aluminum monohydride cation	alh+
57	BH₂	boron dihydride	bh2
58	BH₂^-	boron dihydride anion	bh2-
59	BH₂⁺	Boron dihydride cation	bh2+
60	AlH₂	aluminum dihydride	alh2
61	AlH₂^-	aluminum dihydride anion	alh2-
62	AlH₂⁺	aluminum dihydride cation	alh2+
63	BH₃^-	boron trihydride anion	bh3-
64	AlH₃⁺	aluminum trihydride cation	alh3+
65	AlH₄^-	Aluminum tetrahydride anion	alh4-
66	C^-	Carbon atom anion	c-
67	C⁺	Carbon atom cation	c+
68	Si	Silicon atom	si
69	Si⁺	Silicon atom cation	si+
70	Ti	Titanium atom	ti
71	Ti^-	Titanium atom anion	ti-
72	Ti⁺	Titanium atom cation	ti+
73	Sn	Tin atom	sn
74	Sn⁺	Tin cation	sn+
75	CH^-	methylidyne anion	ch-
76	CH⁺	Methylidyne cation	ch+
77	SiH^-	silicon monohydride anion	sih-
78	SiH₂^-	silicon dihydride anion	sih2-
79	SiH₂⁺	silicon dihydride cation	sih2+
80	GeH₂^-	germylene anion	geh2-
81	SiH₃^-	Silyl anion	sih3-
82	CD₄	methane-d4	cd4
83	CH₂D₂	methane-d2	ch2d2
84	CH₃D	methane-d	ch3d
85	CH₄⁺	Methane cation	ch4+
86	CHD₃	methane-d3	chd3
87	SiH₄⁺	Silane cation	sih4+
88	SnH₄	Stannane	snh4
89	N^-	Nitrogen atom anion	n-
90	N⁺	Nitrogen atom cation	n+
91	P^-	Phosphorus atom anion	p-
92	P⁺	Phosphorus atom cation	p+
93	Sb	Antimony atom	sb
94	NH	Imidogen	nh
95	NH^-	Imidogen anion	nh-
96	NH⁺	imidogen cation	nh+
97	PH^-	phosphorus monohydride anion	ph-
98	PH⁺	phosphorus monohydride cation	ph+
99	AsH⁺	Arsenic monohydride cation	ash+
100	SbH	Antimony monohydride	sbh
101	ND₂	Amidogen-d2	nd2
102	NH₂^-	amino anion	nh2-
103	PH₂	Phosphino radical	ph2
104	PH₂^-	Phosphino anion	ph2-
105	PH₂⁺	Phosphino cation	ph2+
106	AsH₂	Arsenic dihydride	ash2
107	AsH₂⁺	Arsenic dihydride cation	ash2+
108	ND₃	Ammonia-d3	nd3
109	SbH₃	Stibine	sbh3
110	O^-	Oxygen atom anion	o-
111	O⁺	Oxygen atom cation	o+
112	Cr	Chromium atom	cr
113	Te	Tellurium atom	te
114	Te⁺	Tellurium atom cation	te+
115	DO	Hydroxyl-d	od
116	DS	Mercapto-d	ds
117	TeH	Telluryl radical	teh
118	D₂O	Deuterium oxide	d2o
119	D₂S	Hydrogen sulfide-d2	d2s
120	H₂Te	Hydrogen Telluride	h2te
121	Mn	Manganese atom	mn
122	I	Iodine atom	iodine
123	I^-	Iodine atom anion	iodine-
124	I⁺	Iodine atom cation	iodine+
125	DF	Hydrofluoric acid-d	df
126	DCl	Hydrochloric acid-d	dcl
127	HI	Hydrogen iodide	hi
128	HI⁺	Hydrogen iodide cation	hi+
129	H₂F⁺	dihydrogen fluoride cation	h2f+
130	H₂I⁺	Iodonium	h2i+
131	Ne^-	Neon atom anion	ne-
132	Ne⁺	Neon atom cation	ne+
133	Ar	Argon atom	ar
134	Ar^-	Argon atom anion	ar-
135	Ar⁺	Argon atom cation	ar+
136	Fe	Iron atom	fe
137	Xe	Xenon atom	xe
138	NeH⁺	neon hydrogen cation	neh+
139	XeH⁺	Xenon, protonated	xeh+
140	Co	Cobalt atom	cobalt
141	Ni	Nickel atom	ni
142	Li₂	Lithium diatomic	li2
143	Li₂^-	lithium diatomic anion	li2-
144	Li₂⁺	lithium diatomic cation	li2+
145	NaLi^-	lithium sodium anion	lina-
146	NaLi⁺	lithium sodium cation	lina+
147	LiK	Lithium Potassium	lik
148	NaK	Sodium Potassium	nak
149	NaK⁺	Sodium Potassium diatomic cation	nak+
150	K₂	Potassium diatomic	k2
151	Cu₂	Copper diatomic	cu2
152	LiBe	Lithium Beryllium	libe
153	LiMg	Lithium magnesium	limg
154	NaBe	Sodium Beryllium	nabe
155	NaMg	Sodium Magnesium	namg
156	Be₂^-	Beryllium diatomic anion	be2-
157	Be₂⁺	Beryllium diatomic cation	be2+
158	Mg₂^-	magnesium diatomic anion	mg2-
159	Mg₂⁺	magnesium diatomic cation	mg2+
160	Ca₂	Calcium diatomic	ca2
161	B₂^-	Boron diatomic anion	b2-
162	Al₂	Aluminum diatomic	al2
163	Al₂^-	aluminum diatomic anion	al2-
164	Al₂⁺	aluminum diatomic cation	al2+
165	LiBH₄	Lithium borohydride	libh4
166	Al₂H₆	dialane	al2h6
167	LiC	Lithium Carbide	lic
168	CaC	Calcium monocarbide	cac
169	BC	boron monocarbide	bc
170	BC^-	boron monocarbide anion	bc-
171	BC⁺	boron monocarbide cation	bc+
172	C₂^-	carbon diatomic anion	c2-
173	SiC^-	silicon monocarbide anion	sic-
174	SiC⁺	silicon monocarbide cation	sic+
175	Si₂	Silicon diatomic	si2
176	Si₂^-	silcon diatomic anion	si2-
177	Si₂⁺	silcon diatomic cation	si2+
178	Ge₂	Germanium diatomic	ge2
179	C₂H⁺	Ethynyl cation	c2h+
180	ZnCH₂	Zinc methylene	znch2
181	CCH₂	vinylidene	vinylidene
182	CuCH₃	monomethyl copper	cuch3
183	ZnCH₃	Zinc monomethyl	znch3
184	CH₃CH	methylmethylene	ch3ch
185	CH₂SiH₂	silaethylene	ch2sih2
186	C₂H₅^-	Ethyl anion	c2h5-
187	C₂H₅⁺	Ethyl cation	c2h5+
188	C₂H₆⁺	ethane cation	c2h6+
189	CH₃SiH₃	methyl silane	ch3sih3
190	GeH₃CH₃	methyl germane	geh3ch3
191	C₂H₇⁺	Ethane, protonated	c2h7+
192	LiN⁺	Lithium Nitride cation	lin+
193	BeN	Beryllium mononitride	ben
194	BeN^-	Beryllium mononitride anion	ben-
195	BN^-	boron nitride anion	bn-
196	AlN^-	aluminum mononitride anion	aln-
197	AlN⁺	aluminum mononitride cation	aln+
198	GaN	Gallium mononitride	gan
199	BN⁺	boron nitride cation	bn+
200	AlN	Aluminum nitride	aln
201	CN⁺	Cyano cation	cn+
202	CP	Carbon monophosphide	cp
203	CP^-	carbon monophosphide anion	cp-
204	CP⁺	carbon monophosphide cation	cp+
205	SiN	Silicon nitride	sin
206	SiN^-	silicon mononitride anion	sin-
207	SiN⁺	silicon mononitride cation	sin+
208	SiP^-	Silicon monophosphide anion	sip-
209	SiP⁺	Silicon monophosphide cation	sip+
210	TiN	Titanium mononitride	tin
211	PN^-	phosphorus nitride anion	pn-
212	PN⁺	phosphorus nitride cation	pn+
213	P₂^-	phosphorus diatomic anion	p2-
214	P₂⁺	phosphorus diatomic cation	p2+
215	AsN	Arsenic mononitride	asn
216	AsP	Arsenic monophosphide	asp
217	SbN	Antimony nitride	sbn
218	As₂	Arsenic diatomic	as2
219	HNB	hydrogen nitrogen boron	hnb
220	HNC	hydrogen isocyanide	hnc
221	HCN^-	Hydrogen cyanide anion	hcn-
222	HCP	Phosphaethyne	hcp
223	NNH	Dinitrogen monohydride	nnh
224	HPO	Hydrogen phosphorus oxide	hpo
225	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
226	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
227	H₂CN⁺	hydrocyanonium cation	h2cn+
228	HCNH	methyleneazane	hcnh
229	HCNH⁺	N-protonated HCN	hcnh+
230	CH₂PH	Phosphaethene	ch3p
231	P₂H₄	Diphosphine	p2h4
232	CH₃PH₂	Methyl phosphine	ch3ph2
233	CH₃NH₃⁺	protonated methylamine	ch3nh3+
234	LiO^-	lithium oxide anion	lio-
235	LiO⁺	lithium oxide cation	lio+
236	NaO^-	sodium oxide anion	nao-
237	NaO⁺	sodium oxide cation	nao+
238	KO	Potassium monoxide	ko
239	KO⁺	Potassium monoxide cation	ko+
240	CuO	Copper Monoxide	cuo
241	BeO^-	Beryllium monoxide anion	beo-
242	BeO⁺	Beryllium monoxide cation	beo+
243	BeS	beryllium sulfide	bes
244	MgO	magnesium oxide	mgo
245	MgO^-	magnesium oxide anion	mgo-
246	MgO⁺	magnesium oxide cation	mgo+
247	CaO	Calcium monoxide	cao
248	MgS	magnesium sulfide	mgs
249	MgS^-	magnesium sulfide anion	mgs-
250	MgS⁺	magnesium sulfide cation	mgs+
251	CaS	Calcium sulfide	cas
252	ZnO	zinc monoxide	zno
253	ZnS	Zinc sulfide	zns
254	BeS^-	Beryllium monosulfide anion	bes-
255	BeS⁺	Beryllium monosulfide cation	bes+
256	BO^-	boron monoxide anion	bo-
257	AlO	Aluminum monoxide	alo
258	AlO^-	Aluminum monoxide anion	alo-
259	AlO⁺	aluminum monoxide cation	alo+
260	BS	boron sulfide	bs
261	BS^-	boron monosulfide anion	bs-
262	BS⁺	boron monosulfide cation	bs+
263	AlS	Aluminum sulfide	als
264	AlS^-	aluminum monosulfide anion	als-
265	AlS⁺	aluminum monosulfide cation	als+
266	BO⁺	boron monoxide cation	bo+
267	CS	carbon monosulfide	cs
268	CS^-	carbon monosulfide anion	cs-
269	CS⁺	carbon monosulfide cation	cs+
270	SiO^-	silicon monoxide anion	sio-
271	SiO⁺	silicon monoxide cation	sio+
272	SiS^-	silicon monosulfide anion	sis-
273	SiS⁺	silicon monosulfide cation	sis+
274	CSe^-	Carbon monoselenide anion	cse-
275	CSe⁺	Carbon monoselenide cation	cse+
276	NS^-	nitrogen sulfide anion	ns-
277	NS⁺	nitrogen sulfide cation	ns+
278	PO^-	phosphorus monoxide anion	po-
279	PO⁺	phosphorus monoxide cation	po+
280	PS^-	phosphorus monosulfide anion	ps-
281	PS⁺	phosphorus monosulfide cation	ps+
282	AsO	Arsenic monoxide	aso
283	SO^-	sulfur monoxide anion	so-
284	S₂^-	sulfur diatomic anion	s2-
285	S₂⁺	sulfur diatomic cation	s2+
286	SeO^-	selenium monoxide anion	seo-
287	SeO⁺	selenium monoxide cation	seo+
288	SeS	Selenium monosulfide	ses
289	SeS^-	selenium monosulfide anion	ses-
290	SeS⁺	selenium monosulfide cation	ses+
291	TeO	Tellurium monoxide	teo
292	Se₂^-	selenium diatomic anion	se2-
293	Se₂⁺	selenium diatomic cation	se2+
294	Te₂	Tellurium diatomic	te2
295	NaOH	sodium hydroxide	naoh
296	KOH	Potassium hydroxide	koh
297	MgOH	magnesium hydroxide	mgoh
298	CaOH	Calcium monohydroxide	caoh
299	HCS	Thioformyl radical	hcs
300	HCS^-	Thioformyl anion	hcs-
301	HCS⁺	Thioformyl cation	hcs+
302	HNO^-	Nitrosyl hydride anion	hno-
303	HNS	Sulfur imide	hns
304	HNS^-	Sulfur imide anion	hns-
305	HO₂^-	Hydroperoxy anion	ho2-
306	HS₂	Thiosulfeno radical	hs2
307	HOCH	hydroxycarbene	hoch
308	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
309	CH₃O	Methoxy radical	ch3o
310	CH₃S	thiomethoxy	ch3s
311	NH₃O	Ammonia Oxide	nh3o
312	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
313	CH₃SeH	Methane selenol	ch3seh
314	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
315	H₂ONH₃	Water Ammonia Dimer	h2onh3
316	LiCl^-	lithium chloride anion	licl-
317	LiCl⁺	lithium chloride cation	licl+
318	NaF^-	sodium fluoride anion	naf-
319	KF	Potassium Fluoride	kf
320	NaCl^-	sodium chloride anion	nacl-
321	NaCl⁺	sodium chloride cation	nacl+
322	KCl	Potassium Chloride	kcl
323	CuF	Copper monofluoride	cuf
324	LiBr^-	lithium bromide anion	libr-
325	LiBr⁺	lithium bromide cation	libr+
326	CuCl	Copper monochloride	cucl
327	NaBr	Sodium Bromide	nabr
328	NaBr^-	sodium bromide anion	nabr-
329	NaBr⁺	sodium bromide cation	nabr+
330	KBr	Potassium Bromide	kbr
331	LiI	Lithium Iodide	lii
332	NaI	Sodium Iodide	nai
333	KI	Potassium Iodide	ki
334	LiF^-	lithium fluoride anion	lif-
335	BeF	Beryllium monofluoride	bef
336	BeF^-	Beryllium monofluoride anion	bef-
337	BeF⁺	Beryllium monofluoride cation	bef+
338	BeCl	beryllium monochloride	becl
339	MgF	Magnesium monofluoride	mgf
340	MgF^-	magnesium fluoride anion	mgf-
341	CaF	Calcium monofluoride	caf
342	MgCl	magnesium monochloride	mgcl
343	MgCl^-	magnesium monochloride anion	mgcl-
344	MgCl⁺	magnesium monochloride cation	mgcl+
345	CaCl	calcium monochloride	cacl
346	ZnF^-	Zinc monofluoride anion	znf-
347	ZnF⁺	Zinc monofluoride cation	znf+
348	ZnCl	Zinc monochloride	zncl
349	CaBr	Calcium monobromide	cabr
350	BeCl^-	beryllium monochloride anion	becl-
351	BeCl⁺	beryllium monochloride cation	becl+
352	BF^-	Boron monofluoride anion	bf-
353	BF⁺	Boron monofluoride cation	bf+
354	AlF^-	Aluminum monofluoride anion	alf-
355	AlF⁺	Aluminum monofluoride cation	alf+
356	BCl	boron monochloride	bcl
357	BCl^-	boron monochloride anion	bcl-
358	BCl⁺	boron monochloride cation	bcl+
359	AlCl^-	aluminum monochloride anion	alcl-
360	AlCl⁺	aluminum monochloride cation	alcl+
361	BBr	Boron monobromide	bbr
362	AlI	Aluminum monoiodide	ali
363	CF^-	carbon monofluoride anion	cf-
364	CF⁺	carbon monofluoride cation	cf+
365	CCl	carbon monochloride	ccl
366	CCl^-	carbon monochloride anion	ccl-
367	CCl⁺	carbon monochloride cation	ccl+
368	SiF^-	silicon monofluoride anion	sif-
369	SiCl^-	silicon monochloride anion	sicl-
370	SiCl⁺	silicon monochloride cation	sicl+
371	NF	nitrogen fluoride	nf
372	NF^-	nitrogen monofluorine anion	nf-
373	NF⁺	nitrogen monofluoirde cation	nf+
374	NCl^-	nitrogen monochloride anion	ncl-
375	NCl⁺	nitrogen monochloride cation	ncl+
376	PF	phosphorus monofluoride	pf
377	PF^-	phosphorus monofluoride anion	pf-
378	PF⁺	phosphorus monofluoride cation	pf+
379	PCl	phosphorus chloride	pcl
380	PCl^-	phosphorus monochloride anion	pcl-
381	PCl⁺	phosphorus monochloride cation	pcl+
382	NBr	nitrogen monobromide	nbr
383	SbF	Antimony monofluoride	sbf
384	SbCl	Antimony monochloride	sbcl
385	FO^-	flourine oxide anion	fo-
386	FO⁺	fluorine monoxide cation	fo+
387	ClO^-	chlorine monoxide anion	clo-
388	SF^-	sulfur monofluoride anion	sf-
389	SCl^-	sulfur monochloride anion	scl-
390	BrO^-	Bromine monoxide anion	bro-
391	IO	Iodine monoxide	io
392	ClF^-	clorine monofluoride anion	clf-
393	BrF^-	bromine fluoride anion	brf-
394	BrF⁺	bromine fluoride cation	brf+
395	BrCl^-	bromine chloride anion	brcl-
396	BrCl⁺	bromine chloride cation	brcl+
397	IF	Iodine monofluoride	if
398	ICl	Iodine monochloride	icl
399	IBr	Iodine monobromide	ibr
400	I₂	Iodine diatomic	i2
401	I₂⁺	Iodine diatomic cation	i2+
402	HCCl	Chloromethylene	hccl
403	CHBr	bromomethylene	chbr
404	DOCl	Hypochlorous acid-d	docl
405	HOBr⁺	Hypobromous acid cation	hobr+
406	HOI	Hypoiodous acid	hoi
407	FHF	Hydrogen difluoride	fhf
408	FHF^-	Hydrogen difluoride anion	fhf-
409	NH₂F	monofluoroamine	nh2f
410	H₂F₂	Hydrogen fluoride dimer	h2f2
411	CD₃F	methylfluoride-d3	cd3f
412	CD₃Cl	methyl chloride d3	cd3cl
413	CH₃I	methyl iodide	ch3i
414	SiH₃I	Silyl Iodide	sih3i
415	Ne₂	Neon diatomic	ne2
416	C₃⁺	carbon trimer cation	c3+
417	C₃H₃	Propargyl radical	propargyl
418	C₃H₃^-	Propargyl anion	c3h3-
419	C₃H₃⁺	cyclopropenyl cation	cpr+
420	C₃H₃⁺	Propargyl cation	c3h3+
421	C₃H₅⁺	Allyl cation	allyl+
422	CH₃CHCH	1-propenyl radical	ch3chch
423	Zn(CH₃)₂	dimethyl zinc	dmz
424	SiH₂(CH₃)₂	dimethylsilane	dms
425	KCN	Potassium cyanide	kcn
426	CuCN	Copper cyanide	cucn
427	N₃^-	azide anion	n3-
428	HCNN	diazomethyl radical	hcnn
429	CH₂N₂	diazirine	ch2n2
430	CH₂NN	diazomethane	ch2nn
431	CH₃CN⁺	Acetonitrile cation	ch3cn+
432	CH₃NC	methyl isocyanide	ch3nc
433	CH₃CHN	methylmethaniminyl radical	ch3chn
434	NHCHNH₂	aminomethanimine	cn2h4
435	C₂H₅N	Aziridine	c2h5n
436	CH₂CHNH₂	aminoethene	aminoethene
437	CH₂NCH₃	N-methylmethanimine	nmm
438	NH₂BHNH₂	diaminoborane	nh2bhnh2
439	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
440	CH₃NHCH₃	Dimethylamine	ch3nhch3
441	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
442	Li₂O⁺	dilithium oxide cation	li2o+
443	CNO^-	fulminate	cno-
444	NCO^-	cyanate	nco-
445	SCN	thiocyanato radical	scn
446	SCN^-	thiocyanide anion	scn-
447	BO₂	Boron dioxide	bo2
448	BO₂^-	Boron dioxide anion	bo2-
449	BO₂⁺	Boron dioxide cation	bo2+
450	N₂O⁺	Nitrous oxide cation	n2o+
451	NNS	Nitrogen sulfide	nns
452	PPO	Phosphorus oxide phosphide	ppo
453	CO₂^-	Carbon dioxide anion	co2-
454	CO₂⁺	Carbon dioxide cation	co2+
455	OCS⁺	Carbonyl sulfide cation	cos+
456	SiO₂	silicon dioxide	sio2
457	CS₂^-	Carbon disulfide anion	cs2-
458	CS₂⁺	Carbon disulfide cation	cs2+
459	GeS₂	Germanium disulfide	ges2
460	SCTe	Carbon sulfide Telluride	scte
461	NO₂^-	Nitrogen dioxide anion	no2-
462	PO₂	Phosphorus dioxide	po2
463	PO₂^-	Phosphorus dioxide anion	po2-
464	PO₂⁺	Phosphorus dioxide cation	po2+
465	AsO₂	Aresenic dioxide	aso2
466	O₃^-	Ozone anion	o3-
467	O₃⁺	Ozone cation	o3+
468	SO₂^-	Sulfur dioxide anion	so2-
469	SO₂⁺	Sulfur dioxide cation	so2+
470	S₃^-	Sulfur trimer anion	s3-
471	TeO₂	Tellurium Dioxide	teo2
472	CS₂H⁺	Carbon disulfide, protonated	cs2h+
473	HNCO	Isocyanic acid	hnco
474	HOCN	cyanic acid	hocn
475	HCO₂^-	formate anion	hco2-
476	HNNO	nitrosoazane	hnno
477	HCOO	formate neutral radical	hcoo
478	HOCO⁺	Hydrocarboxyl cation	hoco+
479	HNO₂	Nitrous acid	hno2
480	HNO₂⁺	nitrous acid cation	hno2+
481	CH₂CO⁺	Ketene cation	ch2co+
482	HCCOH	ethynol	hccoh
483	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
484	CH₂O₂	Dioxirane	diox
485	H₂O₃	Hydrogen trioxide	h2o3
486	NaOCH₃	Sodium methoxide	naoch3
487	CH₂CHO	Vinyloxy radical	ch2cho
488	CH₃CO	Acetyl radical	ch3co
489	CH₃CO^-	Acetyl anion	ch3co-
490	CH₃CO⁺	acetyl cation	ch3co+
491	CHONH₂	formamide	formamide
492	CH₂OOH	CH2OOH radical	ch2ooh
493	CH₃OO	methylperoxy radical	ch3oo
494	CH₃OO^-	methylperoxy anion	ch3oo-
495	CH₃OO⁺	methylperoxy cation	ch3oo+
496	CH₂CHOH	ethenol	ch2choh
497	H₂CONH₂⁺	protonated formamide	h2conh2+
498	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
499	CH₂(OH)₂	methanediol	ch2o2h2
500	CH₃OOH	Methyl peroxide	ch3ooh
501	H₂OH₂CO	water formaldehyde dimer	h2oh2co
502	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
503	CH₃CH₂O	Ethoxy radical	ethoxy
504	CH₃OCH₂	methoxymethyl radical	ch3och2
505	CH₃OHH₂O	methanol water dimer	ch3ohh2o
506	H₂OCH₃OH	water methanol dimer	h2och3oh
507	ZnF₂	Zinc difluoride	znf2
508	FCN	Cyanogen fluoride	fcn
509	ClCN	chlorocyanogen	clcn
510	ICN	Cyanogen iodide	icn
511	BeF₂	Beryllium fluoride	bef2
512	MgF₂	Magnesium fluoride	mgf2
513	BeCl₂	Beryllium chloride	becl2
514	MgCl₂	Magnesium dichloride	mgcl2
515	CaCl₂	Calcium Chloride	cacl2
516	ZnCl₂	Zinc dichloride	zncl2
517	CaBr₂	Calcium dibromide	cabr2
518	CaF₂	Calcium difluoride	caf2
519	BrNO	Nitrosyl bromide	brno
520	INO	Nitrosyl iodide	ino
521	CF₂^-	Difluoromethylene anion	cf2-
522	CF₂⁺	Difluoromethylene cation	cf2+
523	CCl₂	dichloromethylene	ccl2
524	CCl₂^-	dichloromethylene anion	ccl2-
525	CCl₂⁺	dichloromethylene cation	ccl2+
526	SiCl₂	Dichlorosilylene	sicl2
527	GeF₂	Germanium difluoride	gef2
528	FOO	Dioxygen monofluoride radical	foo
529	ClOO	chloroperoxy radical	cloo
530	ClOO⁺	chloroperoxy cation	cloo+
531	OClO⁺	Chlorine dioxide cation	oclo+
532	ClS₂	Sulfur chloride	cls2
533	NF₂	Difluoroamino radical	nf2
534	NF₂⁺	Difluoroamino cation	nf2+
535	F₂O	Difluorine monoxide	f2o
536	SF₂^-	sulfur difluoride anion	sf2-
537	SF₂⁺	sulfur difluoride cation	sf2+
538	Cl₂O	Dichlorine monoxide	cl2o
539	BrOCl	Bromine hypochlorite	brocl
540	BrOBr	Bromine oxide	brobr
541	F₃^-	trifluoride anion	f3-
542	Cl₃^-	trichloride anion	cl3-
543	I₃^-	triiodide	i3-
544	HCCF⁺	fluoroacetylene cation	hccf+
545	HFCO	formyl fluoride	hfco
546	COHCl	Formyl chloride	cohcl
547	COHBr	Formyl bromide	cohbr
548	BHF₂	Difluoroborane	bhf2
549	BHCl₂	Borane, dichloro-	bhcl2
550	HOClO	Chlorous acid	hoclo
551	CH₂FCl	fluorochloromethane	ch2fcl
552	CH₂FI	fluoroiodomethane	ch2fi
553	CH₂ClI	chloroiodomethane	ch2cli
554	CH₂BrI	bromoiodomethane	ch2bri
555	CH₂I₂	Diiodomethane	ch2i2
556	CH₂CHF⁺	fluoroethene cation	ch2chf+
557	C₂H₃Cl	Ethene, chloro-	ch2chcl
558	C₂H₃Br	vinyl bromide	c2h3br
559	C₂H₃I	Vinyl iodide	c2h3i
560	CH₃OCl	methyl hypochlorite	ch3ocl
561	C₂H₅F	fluoroethane	c2h5f
562	CH₃CH₂Cl	Ethyl chloride	c2h5cl
563	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
564	C₂H₅I	Ethyl iodide	c2h5i
565	KrF₂	Krypton difluoride	krf2
566	XeF₂	Xenon difluoride	xef2
567	C₄⁺	Carbon tetramer cation	c4+
568	C₂H₃CCH	1-Buten-3-yne	c2h3cch
569	C₄H₄	cyclobutadiene	cbd
570	H₂CCCCH₂	Butatriene	h2cccch2
571	C₄H₆	Cyclobutene	c822355
572	C₄H₆	Methylenecyclopropane	c6142730
573	CH₂CCHCH₃	1,2-Butadiene	butad12
574	CH₂CHCHCH₂	1,3-Butadiene	c106990
575	CH₃CCCH₃	2-Butyne	c503173
576	CH₃CHCHCH₂	methylallyl radical	c4h7
577	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
578	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
579	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
580	B(CH₃)₃	trimethylborane	bme3
581	Al(CH₃)₃	trimethyl aluminum	tma
582	C(CH₃)₃	Tert-butyl radical	tbutyl
583	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
584	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
585	CH₃CH(CH₃)CH₃	Isobutane	isobutane
586	SiH(CH₃)₃	trimethylsilane	trimsi
587	C₂N₂⁺	Cyanogen cation	c2n2+
588	P₄	Phosphorus tetramer	p4
589	HCCCN	Cyanoacetylene	hcccn
590	C₃H₃N	acrylonitrile	ch2chcn
591	CH₅N₃	Guanidine	guanidine
592	CH₆N₃⁺	guanidinium	ch6n3+
593	C₃H₇N	Cyclopropylamine	cpram
594	C₃H₇N	Azetidine	azet
595	C₂H₈N₂	Ethylenediamine	ethdiam
596	CH₃NHNHCH₃	dimethyl hydrazine	dmh
597	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
598	N(CH₃)₃	Trimethylamine	trimeam
599	As(CH₃)₃	trimethyl arsine	tmas
600	Li₂O₂	dilithium dioxide	li2o2
601	Na₂O₂	disodium dioxide	na2o2
602	K₂O₂	dipotassium dioxide	k2o2
603	B₂O₂	Diboron dioxide	b2o2
604	CO₃^--	carbonate	co3--
605	NO₃	Nitrogen trioxide	no3
606	NO₃⁺	nitrogen trioxide cation	no3+
607	SO₃^-	Sulfur trioxide anion	so3-
608	SO₃⁺	Sulfur trioxide cation	so3+
609	SeO₃	selenium trioxide	seo3
610	TeO₃	Tellurium trioxide	teo3
611	HCO₃^-	bicarbonate anion	hco3-
612	HSO₃	Hydroxysulfonyl radical	hso3
613	C₂H₂CO	cyclopropenone	c2h2co
614	HCCCHO	2-propynal	hcccho
615	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
616	H₂CO₃	Carbonic acid	h2co3
617	H₂CS₃	thiocarbonic acid	h2cs3
618	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
619	CH₃COO^-	acetate anion	ch3coo-
620	CH₃ONO	Methyl nitrite	ch3ono
621	H₃BO₃	Boric acid	h3bo3
622	H₃CO₃⁺	carbonic acid, protonated	h3co3+
623	C₃H₄O	2-Propyn-1-ol	c107197
624	C₃H₄O	allenol	c9000071
625	C₃H₄O	Cyclopropanone	cpone
626	C₃H₄O	Methylketene	c6004440
627	NH₂CONH₂⁺	Urea cation	urea+
628	NH₂CSNH₂	Thiourea	thiourea
629	C₂H₄O₂	1,3-dioxetane	c2h4o2
630	CH₃COOH	Acetic acid	ch3cooh
631	CH₃OCHO	methyl formate	ch3ocho
632	CHOCH₂OH	hydroxy acetaldehyde	haa
633	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
634	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
635	HCOOHH₂O	Formic acid water dimer	hcoohh2o
636	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
637	CH₃CONH₂	Acetamide	acetamide
638	C₂H₅OO	ethylperoxy radical	c2h5oo
639	C₃H₆O	Propylene oxide	prox
640	CH₃COCH₃^-	acetone anion	ch3coch3-
641	C₃H₆S	Thietane	thietane
642	C₃H₆S	Thiirane, methyl-	methiirane
643	CH₃CSCH₃	Thioacetone	ch3csch3
644	C₂H₆O₂	1,2-Ethanediol	ethdiol
645	CH₃OOCH₃	dimethylperoxide	dmp
646	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
647	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
648	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
649	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
650	C₃H₇SH	1-Propanethiol	prsh
651	CH₃CHSHCH₃	2-Propanethiol	isoprsh
652	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
653	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
654	Na₂F₂	Sodium Fluoride Dimer	na2f2
655	Na₂Cl₂	Disodium dichloride	na2cl2
656	C₂F₂	difluoroacetylene	c2f2
657	C₂Cl₂	dichloroacetylene	c2cl2
658	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
659	ClNO₂	Nitryl chloride	clno2
660	BrONO	Bromine nitrite	brono
661	N₂F₂	(Z)-Difluorodiazene	n2f2_z
662	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
663	COFCl	Carbonic chloride fluoride	cofcl
664	CCl₂O	Phosgene	cl2co
665	Cl₂CS	Thiophosgene	cl2cs
666	COBr₂	Carbonic dibromide	cobr2
667	BF₃	Borane, trifluoro-	bf3
668	BF₃^-	Borane, trifluoro- anion	bf3-
669	AlF₃	Aluminum trifluoride	alf3
670	AlF₂Cl	Aluminum chloride difluoride	alclf2
671	AlFCl₂	Aluminum dichloride fluoride	alcl2f
672	AlCl₃	Aluminum trichloride	alcl3
673	BBr₃	Boron tribromide	bbr3
674	AlBr₃	Aluminum Bromide	albr3
675	ClO₃	Chlorine trioxide	clo3
676	ClO₃^-	chlorate anion	clo3-
677	BrO₃^-	Bromate anion	bro3-
678	CF₃	Trifluoromethyl radical	cf3
679	CCl₃	Trichloromethyl radical	ccl3
680	CCl₃^-	Trichloromethyl anion	ccl3-
681	CCl₃⁺	Trichloromethyl cation	ccl3+
682	SiCl₃	trichlorosilyl radical	sicl3
683	SiCl₃⁺	trichlorosilyl cation	sicl3+
684	FOOF	Perfluoroperoxide	foof
685	F₂SO	Thionyl Fluoride	f2so
686	FSSF	Difluorodisulfane	fssf
687	S₂F₂	Thio-thionyl fluoride	s2f2
688	SOCl₂	thionyl chloride	socl2
689	SeOCl₂	selenium oxychloride	seocl2
690	NF₃^-	Nitrogen trifluoride anion	nf3-
691	NF₃⁺	Nitrogen trifluoride cation	nf3+
692	PF₃	Phosphorus trifluoride	pf3
693	AsF₃	Arsenic trifluoride	asf3
694	PCl₃	Phosphorus trichloride	pcl3
695	SbF₃	Antimony Trifluoride	sbf3
696	SbCl₃	Antimony Trichloride	sbcl3
697	PBr₃	Phosphorus tribromide	pbr3
698	AsBr₃	Arsenic tribromide	asbr3
699	NI₃	Nitrogen triiodide	ni3
700	PI₃	Phosphorus triiodide	pi3
701	ClSSCl	Disulfur dichloride	s2cl2
702	SF₃	Sulfur trifluoride	sf3
703	BrF₃	Bromine trifluoride	brf3
704	IF₃	iodone trifluoride	if3
705	CHF₂Cl	difluorochloromethane	chf2cl
706	CHFCl₂	fluorodichloromethane	chfcl2
707	CDCl₃	trichloromethane-d	cdcl3
708	SiHCl₃	Trichlorosilane	sihcl3
709	CHF₂I	difluoroiodomethane	chf2i
710	CHFClI	fluorochloroiodomethane	chfcli
711	CHCl₂I	dichloroiodomethane	chcl2i
712	CHClBr₂	Methane, dibromochloro-	chclbr2
713	CHBr₃	bromoform	chbr3
714	CHI₃	Iodoform	chi3
715	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
716	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
717	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
718	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
719	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
720	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
721	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
722	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
723	CH₃COF	Acetyl fluoride	ch3cof
724	CH₂ClCHO	chloroacetaldehyde	ch2clcho
725	CH₃COCl	Acetyl Chloride	ch3cocl
726	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
727	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
728	CH₂CFCH₃	2-fluoropropene	2fpro
729	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
730	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
731	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
732	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
733	CH₃CH₂CH₂Br	n-propyl bromide	prbr
734	CH₃CHBrCH₃	i-propyl bromide	iprbr
735	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
736	C₅H₅	cyclopentadienyl radical	c5h5
737	C₅H₅^-	cylopentadienyl anion	c5h5-
738	C₅H₆	1,3-Cyclopentadiene	c542927
739	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
740	C₅H₆	3-Penten-1-yne, (E)-	c2004695
741	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
742	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
743	C₅H₆	Cyclopropylacetylene	c6746947
744	C₅H₇	1,3-pentadienyl radical	pdyl
745	C₅H₇	cyclopentenyl radical	cpyl
746	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
747	C₅H₈	1,2-Pentadiene	c591957
748	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
749	C₅H₈	1,3-Pentadiene, (E)-	c2004708
750	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
751	C₅H₈	1,4-Pentadiene	c591935
752	C₅H₈	1-pentyne	a1pentyne
753	C₅H₈	2,3-Pentadiene	c591968
754	C₅H₈	Cyclobutane, methylene-	c1120565
755	C₅H₈	Cyclopentene	c142290
756	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
757	C₅H₁₀	1-Butene, 2-methyl-	c563462
758	C₅H₁₀	2-Butene, 2-methyl-	c513359
759	C₅H₁₀	2-Pentene, (E)-	c646048
760	C₅H₁₀	2-Pentene, (Z)-	c627203
761	C₅H₁₀	Cyclopentane	c287923
762	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
763	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
764	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
765	C₅H₁₂	Butane, 2-methyl-	buta2
766	C₅H₁₂	Pentane	pentane
767	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
768	Si(CH₃)₄	tetramethylsilane	tms
769	N₂O₃	Dinitrogen trioxide	n2o3
770	C₃H₂N₂	Malononitrile	c3h2n2
771	C₂H₃N₃	1H-1,2,4-Triazole	c288880
772	C₃H₄N₂	1H-Pyrazole	1hpyraz
773	C₄H₅N	(E)-2-Butenenitrile	c627269
774	C₄H₅N	(Z)-2-Butenenitrile	c1190767
775	C₄H₅N	2H-pyrrole	pyrrole2
776	C₄H₅N	3H-pyrrole	pyrrole3
777	C₄H₅N	Cyclopropanecarbonitrile	c5500210
778	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
779	C₃H₆N₂	3-Aminopropionitrile	c151188
780	C₅H₈	Bicyclo[2.1.0]pentane	c185944
781	C₅H₈	Spiropentane	c157404
782	C₄H₉N	Cyclobutylamine	cbam
783	C₄H₉N	Pyrrolidine	pyrrolidine
784	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
785	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
786	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
787	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
788	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
789	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
790	C₃O₂⁺	Carbon suboxide cation	c3o2+
791	CaCO₃	Calcium Carbonate	caco3
792	PO₄^---	phosphate	po4---
793	SO₄^--	sulfate	so4--
794	HOONO₂	peroxy nitric acid	hoono2
795	HSO₄^-	bisulfate anion	hso4-
796	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
797	C₃H₂O₂	Propiolic acid	c3h2o2
798	CHOCOOH	oxo acetic acid	oaa
799	H₂SO₄	Sulfuric acid	h2so4
800	H₂SeO₄	Selenic acid	h2seo4
801	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
802	CH₃NO₃	Methyl nitrate	ch3no3
803	H₃PO₄	Phosphoric Acid	h3po4
804	C₄H₄O⁺	Furan cation	furan+
805	C₄H₄S	Thiophene	furans
806	C₃H₄O₂	β–Propiolactone	beta
807	C₃H₄O₂	2-Propenoic acid	propenoic2
808	C₃H₄O₂	Methyl glyoxal	megly
809	C₃H₄O₂	propanedial	propanedial
810	C₃H₄O₂	propenalol	propenalol
811	HOCHCCHOH	allenediol	aldiol
812	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
813	C₂H₄O₃	trioxolane124	triox
814	HOCH₂COOH	Hydroxyacetic acid	hac
815	CH₂CHCONH₂	Acrylamide	c79061
816	CH₅N₃S	Hydrazinecarbothioamide	c79196
817	H₂NCH₂COOH	Glycine	glycine
818	C₄H₆O	cis-2-butenal	butenal2c
819	C₄H₆O	Cyclobutanone	cbutone
820	C₄H₆O	Furan, 2,3-dihydro-	furan23h
821	C₄H₆O	Furan, 2,5-dihydro-	furan25h
822	CH₂CHOCHCH₂	Vinyl ether	vinylether
823	CHOCHCHCH₃	2-Butenal	butenal2
824	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
825	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
826	C₂H₆N₂O	Urea, methyl-	c598505
827	C₃H₆O₂	1,3-Dioxolane	dioxolane
828	CH₃CH₂COOH	Propanoic Acid	propanoic
829	CH₃COOCH₃	methyl acetate	aame
830	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
831	C₃H₇NO	dimethylformamide	dmf
832	C₃H₇NO	Propanamide	propanam
833	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
834	C₄H₈O	Cyclobutanol	c2919235
835	C₄H₈O	Furan, tetrahydro-	thf
836	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
837	CH₃COCH₂CH₃	2-Butanone	buta2one
838	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
839	CHOCH₂CH₂CH₃	Butanal	butanal
840	C₃H₈O₂	1,3-Propanediol	c504632
841	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
842	C₃H₈O₂	Methane, dimethoxy-	c109875
843	C₃H₈O₂	Propylene glycol	c57556
844	C₃H₈S₂	1,3-Propanedithiol	c109808
845	C₄H₁₀O	1-Butanol	butanol1
846	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
847	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
848	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
849	C₄H₁₀O	Propane, 2-methoxy-	c598538
850	C₄H₁₀O⁺	1-Butanol cation	butanol1+
851	C₂H₅SC₂H₅	Diethyl sulfide	etset
852	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
853	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
854	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
855	FNO₃	Fluorine nitrate	fno3
856	ClONO₂	Chlorine nitrate	clono2
857	TiCl₄	Titanium tetrachloride	ticl4
858	ClO₄^-	perchlorate anion	clo4-
859	BF₄^-	tetrafluoroboron anion	bf4-
860	ClFO₃	Perchloryl fluoride	clfo3
861	SO₂F₂	Sulfuryl fluoride	so2f2
862	SO₂Cl₂	Sulfuryl chloride	so2cl2
863	F₃NO	Nitrogen trifluoride oxide	f3no
864	F₃PO	Phosphoryl fluoride	pf3o
865	Cl₃PO	Phosphoryl chloride	pcl3o
866	CF₄	Carbon tetrafluoride	cf4
867	SiF₄	Silicon tetrafluoride	sif4
868	CFCl₃	Trichloromonofluoromethane	cfcl3
869	CCl₄⁺	Carbon tetrachloride cation	ccl4+
870	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
871	SiCl₄	Silane, tetrachloro-	sicl4
872	CF₃I	trifluoroiodomethane	cf3i
873	CBrCl₃	Methane, bromotrichloro-	cbrcl3
874	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
875	GeCl₄	Germanium Tetrachloride	gecl4
876	CCl₃I	trichloroiodomethane	ccl3i
877	CFClBrI	fluorochlorobromoiodomethane	cfclbri
878	CF₂I₂	difluorodiiodomethane	cf2i2
879	CBr₄	Carbon tetrabromide	cbr4
880	CCl₂I₂	dichlorodiiodomethane	ccl2i2
881	CBr₃I	tribromoiododmethane	cbr3i
882	CI₄	tetraiodomethane	ci4
883	SiI₄	silicon tetraiodide	sii4
884	C₂HF₃	Trifluoroethylene	c2hf3
885	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
886	CHClCCl₂	Trichloroethylene	chclccl2
887	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
888	HClO₄	perchloric acid	hclo4
889	HSO₃F	Fluorosulfonic acid	hso3f
890	CF₃OH	trifluoromethanol	cf3oh
891	CHClCCHCl	1,3-dichloroallene	chclcchcl
892	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
893	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
894	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
895	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
896	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
897	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
898	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
899	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
900	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
901	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
902	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
903	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
904	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
905	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
906	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
907	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
908	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
909	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
910	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
911	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
912	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
913	C₄H₉F	1-fluorobutane	butaf1
914	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
915	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
916	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
917	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
918	XeF₄	Xenon tetrafluoride	xef4
919	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
920	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
921	C₆H₄	Benzyne	benzyne
922	C₆H₅	phenyl	phenyl
923	C₆H₅^-	phenyl anion	phenyl-
924	C₆H₆	2,4-Hexadiyne	hexadiyne
925	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
926	C₆H₆⁺	Benzene cation	c6h6+
927	C₆H₈	(E)-hexa-1,3,5-triene	c821078
928	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
929	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
930	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
931	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
932	C₆H₈	3-Methylenecyclopentene	c930267
933	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
934	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
935	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
936	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
937	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
938	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
939	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
940	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
941	C₆H₁₀	1-Hexyne	hexyne1
942	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
943	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
944	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
945	C₆H₁₀	2-Hexyne	c764352
946	C₆H₁₀	cyclohexene	cyclohexene
947	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
948	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
949	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
950	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
951	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
952	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
953	C₆H₁₂	(E)-2-Hexene	e2hexene
954	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
955	C₆H₁₂	(E)-hex-3-ene	e3hexene
956	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
957	C₆H₁₂	(Z)-hex-2-ene	z2hexene
958	C₆H₁₂	(Z)-hex-3-ene	z3hexene
959	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
960	C₆H₁₂	3-methylenepentane	c760214
961	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
962	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
963	C₆H₁₂	Cyclohexane	cyclohexane
964	C₆H₁₂	Cyclopentane, methyl-	c96377
965	C₆H₁₂	Ethylcyclobutane	c4806615
966	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
967	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
968	C₆H₁₄	Hexane	hexane
969	C₆H₁₄	Pentane, 2-methyl-	penta2
970	C₆H₁₄	Pentane, 3-methyl-	penta3
971	C₄N₂	2-Butynedinitrile	c4n2
972	C₂H₂N₄	sym-tetrazine	ttz
973	C₃H₃N₃	1,3,5-Triazine	triazine135
974	CH₃N₅	5-Aminotetrazole	c4418615
975	C₄H₄N₂	1,3-Diazine	diazine13
976	C₄H₄N₂	Pyrazine	pyrazine
977	C₄H₄N₂	Pyridazine	pyridazine
978	C₄H₄N₂	Succinonitrile	c110612
979	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
980	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
981	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
982	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
983	C₅H₅N	E-2,4-pentadienenitrile	bdcn
984	C₅H₅N	Pyridine	pyridine
985	B₃N₃H₆	borazine	borazine
986	C₆H₆	Fulvene	fulvene
987	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
988	C₅H₇N	(E)-2-Pentenenitrile	c26294984
989	C₅H₇N	(E)-3-Pentenenitrile	c16529661
990	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
991	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
992	C₅H₇N	Cyclobutanecarbonitrile	c4426113
993	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
994	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
995	C₅H₉N	Pentanenitrile	c110598
996	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
997	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
998	C₅H₁₁N	Cyclopentanamine	cypentam
999	C₅H₁₁N	Piperidine	piper
1000	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1001	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1002	Li₂CO₃	Lithium Carbonate	li2co3
1003	Na₂CO₃	Sodium Carbonate	na2co3
1004	C₂O₄^--	oxalate anion	c2o4
1005	C₂H₃NO₃	Oxamic acid	oxamic
1006	C₄H₄O₂	2(5H)-Furanone	furanone
1007	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1008	C₂H₄N₂O₂	Oxalamide	oxalamide
1009	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1010	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1011	C₄H₅NO	3-Methylisoxazole	isox3m
1012	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1013	C₄H₅NS	4-Methylthiazole	c693958
1014	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1015	C₅H₆O	2-methylfuran	furan2m
1016	C₅H₆O	3-Methylfuran	furan3m
1017	C₅H₆S	Thiophene, 2-methyl-	c554143
1018	C₅H₆S	Thiophene, 3-methyl-	c616444
1019	C₄H₆O₂	2,3-Butanedione	c431038
1020	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1021	C₄H₆O₂	Crotonic Acid	crot
1022	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1023	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1024	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1025	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1026	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1027	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1028	C₄H₆OS	Vinyl sulfoxide	c1115157
1029	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1030	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1031	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1032	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1033	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1034	C₄H₇NO	2-Pyrrolidinone	c616455
1035	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1036	C₄H₇NO	Methacrylamide	c79390
1037	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1038	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1039	C₃H₇ONO	Propyl nitrite	prono
1040	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1041	CH₃CH(NH₂)COOH	Alanine	alanine
1042	CH₃NHCH₂COOH	Sarcosine	sarcosine
1043	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1044	NH₂COOC₂H₅	Urethane	urethane
1045	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1046	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
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	C₂F₄	Tetrafluoroethylene	c2f4
1099	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1100	C₂FCl₃	fluorotrichloroethene	c2fcl3
1101	C₂Cl₄	Tetrachloroethylene	c2cl4
1102	AsF₅	Arsenic pentafluoride	asf5
1103	PCl₅	Phosphorus pentachloride	pcl5
1104	SF₅	Sulfur pentafluoride	sf5
1105	SbCl₅	Antimony pentachloride	sbcl5
1106	BrF₅	bromine pentafluoride	brf5
1107	ClF₅	chlorinepentafluoride	clf5
1108	IF₅	pentafluoroiodine	if5
1109	CF₃CHO	trifluoroacetaldehyde	cf3cho
1110	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1111	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1112	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1113	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1114	CF₃COOH	trifluoroacetic acid	cf3cooh
1115	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1116	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1117	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1118	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1119	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1120	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1121	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1122	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1123	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1124	C₆H₅CH₂	benzyl radical	benzyl
1125	C₆H₅CH₃	toluene	toluene
1126	C₇H₈	cycloheptatriene	cht
1127	C₇H₈	Norbornadiene	norbor
1128	C₇H₈	Quadricyclane	qucy
1129	C₇H₁₂	Norbornane	nor
1130	C₇H₁₄	cycloheptane	c7h14
1131	C₇H₁₆	2-methylhexane	2mhex
1132	C₇H₁₆	3-methylhexane	hex3m
1133	C₇H₁₆	heptane	heptane
1134	C₆H₇N	2-Methylpyridine	mp
1135	C₆H₅NH₂	aniline	aniline
1136	C₆H₁₃N	2-Methylpiperidine	pip2m
1137	C₆H₁₃N	cyclohexanamine	cham
1138	C₆H₁₅N	triethylamine	tea
1139	N₂O₅	Dinitrogen pentoxide	n2o5
1140	C₄H₂O₃	Maleic Anhydride	malan
1141	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1142	C₆H₅O	phenoxy radical	phenoxy
1143	C₅H₅NO	2(1H)-Pyridinone	c72762006
1144	C₅H₅NO	2(3H)-Pyridinone	c9000048
1145	C₅H₅NO	2(5H)-Pyridinone	c9000037
1146	C₅H₅NO	2-Pyridinol	c109104
1147	C₅H₅NO	3(2H)-Pyridinone	c9000004
1148	C₅H₅NO	3(4H)-Pyridinone	c9000026
1149	C₅H₅NO	3(6H)-Pyridinone	c9000015
1150	C₅H₅NO	3-Pyridinol	c109002
1151	C₅H₅NO	4(1H)-Pryidinone	c9000060
1152	C₅H₅NO	4(3H)-Pryidinone	c9000059
1153	C₅H₅NO	4-Pyridinol	c626642
1154	C₆H₅OH	phenol	phenol
1155	C₆H₆O	2,4-Cyclohexadienone	c24599573
1156	C₆H₅SH	Benzenethiol	phsh
1157	C₄H₈O₂S	Sulfolane	sulfolane
1158	CH(C₂H₃)₃	trivinyl methane	tvm
1159	C₆H₁₀O	cyclohexanone	chexo
1160	C₆H₁₂O	hexanal	c6h12o
1161	C₃H₇OC₃H₇	di-n-propyl ether	propr
1162	CF₃COF	trifluoroacetyl fluoride	cf3cof
1163	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1164	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1165	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1166	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1167	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1168	C₆H₅F	Fluorobenzene	bzf
1169	C₆H₅Cl	chlorobenzene	bzcl
1170	C₆H₅Br	bromobenzene	bzbr
1171	C₈H₆	Calicene	calicene
1172	C₆H₅CCH	phenylacetylene	phac
1173	C₈H₆	benzocyclobutadiene	bcbd
1174	C₈H₆	Pentalene	pentalene
1175	C₆H₅CHCH₂	Styrene	styrene
1176	C₈H₈	cyclooctatetraene	cot
1177	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1178	CH₃C₆H₄CH₃	meta-xylene	mxylene
1179	CH₃C₆H₄CH₃	paraxylene	pxylene
1180	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1181	C₈H₁₆	cyclooctane	cyclooct
1182	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1183	C₈H₁₈	Octane	c8h18
1184	C₆H₅CN	phenyl cyanide	phcn
1185	C₆H₁₂N₂	Triethylenediamine	ted
1186	C₄O₄^--	squarate dianion	c4o4--
1187	S₈	Octasulfur	s8
1188	C₆H₄O₂	parabenzoquinone	pbq
1189	C₄H₄N₂O₂	Uracil	uracil
1190	C₆H₅OCH₃	Anisole	anisole
1191	C₆H₁₂O₂	Methyl pivalate	c598981
1192	C₆H₁₂O₂	Hexanoic acid	hexa
1193	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1194	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1195	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1196	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1197	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1198	C₂F₆	hexafluoroethane	c2f6
1199	IF₇	Iodine heptafluoride	if7
1200	C₆H₄F₂	metadifluorobenzene	mdfb
1201	C₆H₄F₂	orthodifluorobenzene	odfb
1202	C₉H₈	Indene	indene
1203	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1204	C₉H₁₂	n-propyl benzene	prbz
1205	C₉H₂₀	Nonane	nonane
1206	C₅H₄N₄	purine	purine
1207	C₈H₇N	Indole	indole
1208	C₆H₅NO₂	Nitrobenzene	c6h5no2
1209	C₆H₅COOH	benzoic acid	benzo
1210	CH₃COC₆H₅	acetophenone	acph
1211	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1212	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1213	C₁₀H₁₆	adamantane	adamantane
1214	C₆N₄	Tetracyanoethylene	tcne
1215	C₆N₄^-	tetracyanoethylene anion	tcne-
1216	C₄F₆	perfluorobutadiene	c4f6
1217	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1218	C₃F₈	perfluoropropane	c3f8
1219	Fe(CO)₅	Iron pentacarbonyl	ipc
1220	Fe(C₅H₅)₂	ferrocene	fecp2
1221	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1222	C₁₂H₈	Acenaphthylene	acenaph
1223	C₁₂H₁₀	biphenyl	biphenyl
1224	C₁₂H₁₀	Heptalene	heptalene
1225	C₆H₁₂O₆	Inositol	inositol
1226	C₆F₆	hexafluorobenzene	c6f6
1227	C₁₄H₁₀	Anthracene	anth
1228	C₁₄H₁₀	Phenanthrene	phenanthrene
1229	C₁₆H₁₀	Pyrene	pyrene
1230	C₁₈H₁₂	Tetracene	tetracene
1231	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