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

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

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	KH	Potassium hydride	¹Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	TiH	Titanium monohydride	⁴Φ	C_∞v
27	ZnH⁺	Zinc, protonated
28	BeH₂⁺	Beryllium dihydride cation
29	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
30	B	Boron atom	²P	K_h
31	B	Boron atom	⁴P	K_h
32	B⁺	Boron atom cation	¹S	K_h
33	Al	Aluminum atom	²P	K_h
34	Al^-	Aluminum atom anion	³P	K_h
35	Al⁺	Aluminum atom cation	¹S	K_h
36	Sc	Scandium atom	²D	K_h
37	Sc⁺	Scandium cation	³D	K_h
38	Ga	Gallium atom	²P
39	Ga^-	Gallium atom anion	³P	O_h
40	Ga⁺	Gallium atom cation	¹S
41	BH	Boron monohydride	¹Σ	C_∞v
42	BH	Boron monohydride	³Π	C_∞v
43	ScH	Scandium monohydride	¹Σ	C_∞v
44	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
45	GaH	Gallium monohydride	¹Σ	C_∞v
46	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
47	BH₃⁺	boron trihydride cation	²B₂	C_2v
48	BH₃⁺	boron trihydride cation		C_2v
49	AlH₃	aluminum trihydride	¹A₁^'	D_3h
50	AlH₃^-	aluminum trihydride anion		C_3v
51	ScH₃	Scandium trihydride	¹A₁^'	D_3h
52	ScH₃	Scandium trihydride	¹A₁	C_3v
53	BH₄	borohydride	²B₂	C_2v
54	BH₄^-	borohydride anion	¹A₁	T_d
55	C	Carbon atom	³P₀	K_h
56	C	Carbon atom	³P₁	K_h
57	C^-	Carbon atom anion	²D	K_h
58	C⁺	Carbon atom cation	²P	K_h
59	Si	Silicon atom	³P	K_h
60	Si	Silicon atom	¹S	K_h
61	Si^-	Silicon atom anion	⁴S	K_h
62	Si⁺	Silicon atom cation	²P	K_h
63	Ge	Germanium atom	³P	K_h
64	Ge^-	Germanium anion	⁴S	K_h
65	Ge⁺	Germanium cation	²P	K_h
66	CH	Methylidyne	²Π_1/2	C_∞v
67	SiH	Silylidyne	²Π	C_∞v
68	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
69	GeH	germylidene	²Π	C_∞v
70	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
71	CH₂	Methylene	³B₁	C_2v
72	CH₂	Methylene	³Σ_G	D_∞h
73	CH₂	Methylene	¹A₁	C_2v
74	CH₂^-	methylene anion	²B₁	C_2v
75	CH₂⁺	methylene cation	²A₁	C_2v
76	CH₂⁺	methylene cation	²Π	D_∞h
77	GeH₂	germylene	¹A₁	C_2v
78	CH₃	Methyl radical	²A₁	D_3h
79	CH₃^-	methyl anion	¹A₁	C_3v
80	CH₃⁺	methyl cation	¹A₁^'	D_3h
81	SiH₃	Silyl radical	²A₁	C_3v
82	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
83	GeH₃	Germyl radical	²A₁	C_3v
84	GeH₃⁺	germyl cation	¹A₁^'	D_3h
85	CH₄	Methane	¹A₁	T_d
86	CH₄^-	Methane anion	²A₁	T_d
87	SiH₂D₂	silane-d2
88	SiH₄	Silane	¹A₁	T_d
89	GeH₄	Germane	¹A₁	T_d
90	SiH₅⁺	Silane, protonated
91	N	Nitrogen atom	⁴S	K_h
92	N	Nitrogen atom	²D	K_h
93	N⁺	Nitrogen atom cation	³P	K_h
94	P	Phosphorus atom	⁴S	K_h
95	V	Vanadium atom	⁴F	K_h
96	V⁺	Vanadium atom cation	⁵D	K_h
97	As	Arsenic atomic	⁴S	K_h
98	As^-	Arsenic anion	³P	K_h
99	As⁺	Arsenic cation	³P	K_h
100	PH	phosphorus monohydride	³Σ^-	C_∞v
101	AsH	Arsenic monohydride	³Σ	C_∞v
102	NH₂	Amino radical	²B₁	C_2v
103	NH₂⁺	Amino cation	³B₁	C_2v
104	NH₂⁺	Amino cation	¹A₁	C_2v
105	NH₃	Ammonia	¹A₁	C_3v
106	NH₃^-	Ammonia anion	²A₁	C_3v
107	NH₃⁺	ammonia cation	²A₂^"	D_3h
108	PH₃	Phosphine	¹A₁	C_3v
109	PH₃⁺	Phosphine cation	²A₁	C_3v
110	AsH₃	Arsine	¹A₁	C_3v
111	AsH₃⁺	Arsine cation	²A₁	C_3v
112	AsH₄⁺	Arsonium
113	NH₄	Ammonium radical
114	NH₄⁺	ammonium cation	¹A₁	T_d
115	PH₄	Phosphoranyl radical
116	PH₄⁺	phosphonium cation
117	O	Oxygen atom	³S	K_h
118	O⁺	Oxygen atom cation	⁴S	K_h
119	S	Sulfur atom	³P	K_h
120	S	Sulfur atom
121	S^-	Sulfur atom anion	²P	K_h
122	S⁺	Sulfur atom cation	⁴S	K_h
123	Se	Selenium atom	³P	K_h
124	Se^-	Selenium atom anion	²P	K_h
125	Se⁺	Selenium atom cation	⁴S	K_h
126	OH	Hydroxyl radical	²Π	C_∞v
127	OH^-	hydroxide anion	¹Σ	C_∞v
128	OH⁺	hydoxyl cation	³Σ	C_∞v
129	HS	Mercapto radical	²Π	C_∞v
130	HS^-	mercapto anion	¹Σ	C_∞v
131	HS⁺	sulfur monohydride cation	³Σ	C_∞v
132	CrH	Chromium hydride	⁶Σ	C_∞v
133	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
134	HSe	Selenium monohydride	²Π	C_∞v
135	HSe^-	selenium monohydride anion	¹Σ	C_∞v
136	HSe⁺	selenium monohydride cation	³Σ	C_∞v
137	H₂O	Water	¹A₁	C_2v
138	H₂O^-	water anion	²A₁	C_2v
139	H₂O^-	water anion	²A^'	C_s
140	H₂O⁺	water cation	²B₁	C_2v
141	HDO	Water-d1	¹A₁	C_2v
142	H₂S	Hydrogen sulfide	¹A₁	C_2v
143	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
144	H₂Se	Hydrogen selenide	¹A₁	C_2v
145	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
146	H₃O⁺	hydronium cation	¹A₁	C_3v
147	H₃S⁺	Sulfonium cation	¹A₁	C_3v
148	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
149	F	Fluorine atom	²P	K_h
150	F^-	Fluorine atom anion	¹S	K_h
151	F⁺	Fluorine atom cation	³S	K_h
152	F⁺	Fluorine atom cation	¹D	K_h
153	Cl	Chlorine atom	²P	K_h
154	Cl^-	Chlorine atom anion	¹S	K_h
155	Cl⁺	Chlorine atom cation	³P	K_h
156	Cl⁺	Chlorine atom cation	¹D	K_h
157	Br	Bromine atom	²P	K_h
158	Br^-	Bromine atom anion	¹S	K_h
159	Br⁺	Bromine atom cation	³P	K_h
160	HF	Hydrogen fluoride	¹Σ	C_∞v
161	HF^-	hydrogen fluoride anion	²Σ	C_∞v
162	HF⁺	hydrogen fluoride cation	²Π	C_∞v
163	HCl	Hydrogen chloride	¹Σ	C_∞v
164	HCl^-	hydrogen chloride anion	²Σ	C_∞v
165	HCl⁺	hydrogen chloride cation	²Π	C_∞v
166	HBr	hydrogen bromide	¹Σ	C_∞v
167	HBr^-	hydrogen bromide anion	²Σ	C_∞v
168	HBr⁺	hydrogen bromide cation	²Π	C_∞v
169	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
170	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
171	Ne	Neon atom	¹S	K_h
172	Ne	Neon atom
173	Ne⁺	Neon atom cation	²P	K_h
174	Ar	Argon atom	¹S	K_h
175	Kr	Krypton atom	¹S	K_h
176	Kr⁺	Krypton cation	²P	K_h
177	HeLi⁺	Helium Lithium cation
178	NeH	neon hydrogen	²Σ	C_∞v
179	ArH⁺	Argon hydride cation	¹Σ	C_∞v
180	KrH⁺	Protonated Krypton	¹Σ	C_∞v
181	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
182	NaLi	lithium sodium	¹Σ	C_∞v
183	Na₂	Sodium diatomic	¹Σ_g	D_∞h
184	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
185	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
186	NaK⁺	Sodium Potassium diatomic cation		1
187	BeMg	Beryllium Magnesium	¹Σ	C_∞v
188	LiB	Lithium boride	³Π	C_∞v
189	LiAl	Lithium Aluminum
190	NaAl	Sodium aluminum	¹Σ	C_∞v
191	BeB	Beryllium monoboride	²Π	C_∞v
192	B₂	Boron diatomic	³Σ_g	D_∞h
193	B₂	Boron diatomic	¹Σ_g	D_∞h
194	B₂	Boron diatomic	⁵Σ_u	D_∞h
195	B₂⁺	Boron diatomic cation	²Π	D_∞h
196	BAl	Boron Aluminum	³Σ	C_∞v
197	BGa	Boron Gallium	³Σ	C_∞v
198	AlGa	Aluminum Gallium	³Σ	C_∞v
199	AlGa	Aluminum Gallium	¹Σ	C_∞v
200	Ga₂	Gallium diatomic	³P_iu
201	HBBH	Diborane(2)	³Σ_G	D_∞h
202	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
203	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
204	B₂H₆	Diborane	¹A_g	D_2h
205	B₂H₆⁺	Diborane cation
206	Ga₂H₆	digallane	¹A_G	D_2h
207	BeC	Beryllium Carbide	³Σ^-	C_∞v
208	BeC	Beryllium Carbide
209	CaC	Calcium monocarbide
210	AlC	Aluminum carbide	⁴Σ	C_∞v
211	BSi	Boron silicide	⁴Σ	C_∞v
212	BSi	Boron silicide	²Σ	C_∞v
213	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
214	C₂	Carbon diatomic	³Σ_g^-
215	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
216	SiC	silicon monocarbide	¹Σ	C_∞v
217	GeC	Germanium monocarbide	¹Σ	C_∞v
218	SiGe	Silicon Germanium
219	C₂H	Ethynyl radical	²Σ	C_∞v
220	C₂H^-	Ethynyl anion	¹Σ	C_∞v
221	C₂H₂	Acetylene	¹Σ_g	D_∞h
222	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
223	C₂H₂⁺	acetylene cation
224	H₂CC^-	vinylidene anion
225	HCCH^-	acetylene anion
226	HCCH^-	acetylene anion
227	Si₂H₂	disilyne
228	Si₂H₂	disilyne
229	Si₂H₂	disilyne
230	Si₂H₂	disilyne
231	CH₃Li	methyl lithium	¹A₁	C_3v
232	CH₂BH	methyleneborane	¹A₁	C_2v
233	C₂H₃	vinyl	²A^'	C_s
234	C₂H₃^-	vinyl anion	¹A^'	C_s
235	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
236	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
237	C₂H₄	Ethylene	¹A_g	D_2h
238	C₂H₄^-	Ethylene anion	²A_g	C_2h
239	C₂H₄⁺	Ethylene cation	²B₃	D₂
240	Si₂H₄	Disilene
241	Si₂H₄	Disilene
242	Si₂H₄	Disilene
243	CH₃BH₂	methylborane	¹A^'	C_s
244	C₂H₅	Ethyl radical	²A^'	C_s
245	C₂H₆	Ethane	¹A_1g	D_3d
246	Si₂H₆	disilane	¹E_u	D_3d
247	LiN	Lithium Nitride	³Σ	C_∞v
248	LiP	Lithium monophosphide
249	LiP	Lithium monophosphide
250	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
251	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
252	MgN	Magnesium Nitride
253	MgN	Magnesium Nitride
254	BP	Boron monophosphide	³Π	C_∞v
255	BP	Boron monophosphide	¹Σ	C_∞v
256	AlP	Aluminum monophosphide	³Σ	C_∞v
257	AlP	Aluminum monophosphide	³Π	C_∞v
258	AlP	Aluminum monophosphide	¹Σ	C_∞v
259	GaP	Gallium monophosphide	³Σ	C_∞v
260	GaP	Gallium monophosphide	¹Σ	C_∞v
261	GaAs	Gallium arsenide	³Π
262	GaAs	Gallium arsenide	¹Σ
263	BN	boron nitride	³Π	C_∞v
264	BN	boron nitride	¹Σ	C_∞v
265	CN	Cyano radical	²Σ	C_∞v
266	CN^-	cyanide anion	¹Σ	C_∞v
267	SiP	Silicon monophosphide	²Π	C_∞v
268	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
269	N₂	Nitrogen diatomic
270	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
271	PN	Phosphorus mononitride	¹Σ	C_∞v
272	HCN	Hydrogen cyanide	¹Σ	C_∞v
273	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
274	HNC⁺	hydrogen isocyanide cation
275	HCP⁺	Phosphaethyne cation
276	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
277	LiNH₂	lithium amide
278	HBNH	Boranimine	¹Σ	C_∞v
279	H₂NN	Isodiazene
280	N₂H₂	(E)-diazene	¹A_g	C_2h
281	N₂H₂	(Z)-Diazene	¹A₁	C_2v
282	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
283	CH₂NH	Methanimine	¹A^'	C_s
284	CH₂NH⁺	Methanimine cation
285	CHNH₂	aminomethylene
286	CHNH₂⁺	Aminocarbene cation
287	BH₂NH₂	Boranamine
288	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
289	N₂H₄	Hydrazine	¹A	C₂
290	N₂H₄⁺	hydrazine cation	²A_G	C_2h
291	CH₃NH₂	methyl amine	¹A^'	C_s
292	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
293	SiH₃NH₂	Silane, amino
294	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
295	BH₃PH₃	borane phosphine
296	BH₃NH₃	borane ammonia	¹A₁	C_3v
297	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
298	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
299	N₂H₇⁺	ammonia ammonium dimer
300	LiO	lithium oxide	²Σ	C_∞v
301	LiS	Lithium monosulfide	²Π	C_∞v
302	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
303	NaO	sodium monoxide	²Σ	C_∞v
304	KO	Potassium monoxide	²Σ	C_∞v
305	KO⁺	Potassium monoxide cation	³Σ	C_∞v
306	NaS	Sodium sulfide	²Π	C_∞v
307	LiSe	Lithium monoselenide
308	CaO	Calcium monoxide	¹Σ	C_∞v
309	CaS	Calcium sulfide	¹Σ	C_∞v
310	BO	boron monoxide	²Σ	C_∞v
311	ScO	Scandium monoxide	²Σ	C_∞v
312	GaO	Gallium monoxide	²Σ	C_∞v
313	GaS	Gallium monosulfide
314	CO	Carbon monoxide	¹Σ	C_∞v
315	CO^-	carbon monoxide anion	²Π	C_∞v
316	CO⁺	carbon monoxide cation	²Σ	C_∞v
317	SiO	Silicon monoxide	¹Σ	C_∞v
318	SiS	silicon monosulfide	¹Σ	C_∞v
319	TiO	Titanium monoxide	³Δ	C_∞v
320	CSe	Carbon monoselenide	¹Σ	C_∞v
321	GeO	Germanium monoxide	¹Σ	C_∞v
322	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
323	GeS	Germanium monosulfide	¹Σ	C_∞v
324	SiSe	Silicon Monoselenide
325	SiSe⁺	Silicon Monoselenide cation
326	GeSe	Germanium monoselenide
327	NO	Nitric oxide	²Π	C_∞v
328	NO^-	nitric oxide anion	³Σ	C_∞v
329	NO⁺	nitric oxide cation	¹Σ	C_∞v
330	NS	Mononitrogen monosulfide	²Π	C_∞v
331	PO	Phosphorus monoxide	²Π	C_∞v
332	PS	phosphorus sulfide	²Σ	C_∞v
333	VO	Vanadium monoxide	⁴Σ^-
334	NSe	Nitrogen monoselenide	²Π	C_∞v
335	AsS	Arsenic monosulfide	²Π	C_∞v
336	PSe	Phosphorus monoselenide	²Π	C_∞v
337	AsSe	Arsenic monoselenide	²Π	C_∞v
338	O₂	Oxygen diatomic	³Σ_g	D_∞h
339	O₂^-	oxygen diatomic anion	²Π	D_∞h
340	O₂^--	dioxygen dianion
341	SO	Sulfur monoxide	³Σ	C_∞v
342	SO	Sulfur monoxide	¹Σ	C_∞v
343	SO⁺	sulfur monoxide cation	²Π	C_∞v
344	S₂	Sulfur diatomic	³Σ_g	D_∞h
345	SeO	Selenium monoxide	³Σ	C_∞v
346	Se₂	Selenium diatomic	³Σ_g	D_∞h
347	LiOH	lithium hydroxide	¹Σ	C_∞v
348	KOH	Potassium hydroxide	¹Σ	C_∞v
349	BeOH	beryllium monohydroxide	²A^'	C_s
350	BeOH	beryllium monohydroxide	²Σ	C_∞v
351	HBO	Boron hydride oxide	¹Σ	C_∞v
352	HBS	hydrogen boron sulfide	¹Σ	C_∞v
353	COH	Hydroxymethylidyne
354	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
355	HCO	Formyl radical	²A^'	C_s
356	HCO^-	formyl anion	¹A^'	C_s
357	HCO⁺	Formyl cation	¹Σ	C_∞v
358	HNO	Nitrosyl hydride	¹A^'	C_s
359	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
360	NOH	Hydroxyimidogen	³A^"	C_s
361	NOH⁺	O-protonated nitric oxide	²A^'	C_s
362	HO₂	Hydroperoxy radical	²A^"	C_s
363	HO₂⁺	Hydroperoxy cation	³A^"	C_s
364	HSO⁺	Sulfur Monoxide, S-protonated
365	SOH	Sulfur Hydroxide
366	SOH⁺	Sulfur Monoxide, protonated
367	H₂CO	Formaldehyde	¹A₁	C_2v
368	H₂CO^-	formaldehyde anion	²A^'	C_s
369	H₂CO^-	formaldehyde anion
370	H₂CO⁺	formaldehyde cation	²B₂	C_2v
371	H₂CS	Thioformaldehyde	¹A₁	C_2v
372	H₂CS^-	thioformaldehyde anion
373	H₂CS^-	thioformaldehyde anion
374	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
375	H₂CSe	Selenoformaldehyde
376	H₂NO	nitroxide	²B₁	C_2v
377	H₂NO	nitroxide	²A^'	C_s
378	H₂O₂	Hydrogen peroxide	¹A	C₂
379	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
380	H₂OO	water oxide
381	HOSH	hydrogen thioperoxide
382	H₂S₂	Disulfane	¹A	C₂
383	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
384	H₂Se₂	hydrogen diselenide
385	CH₂OH	Hydroxymethyl radical	²A	C₁
386	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
387	CH₃O^-	methoxy anion	¹A₁	C_3v
388	CH₃O⁺	Methoxy cation	³A₁	C_3v
389	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
390	NH₂OH	hydroxylamine	¹A^'	C_s
391	NH₂OH⁺	Hydroxylamine cation
392	NH₂SH	Thiohydroxylamine
393	NH₂SH	Thiohydroxylamine
394	NH₃S	sulfidoazane
395	CH₃OH	Methyl alcohol	¹A^'	C_s
396	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
397	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
398	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
399	CH₃SH	Methanethiol	¹A^'	C_s
400	CH₃SH⁺	Methanethiol cation	²A^"	C_s
401	SiH₃OH	silanol
402	NH₂OH₂⁺	protonated hydroxylamine
403	NH₃OH⁺	N-protonated hydroxylamine
404	H₂OH₂O	water dimer	¹A^'	C_s
405	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
406	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
407	LiF	lithium fluoride	¹Σ	C_∞v
408	LiCl	lithium chloride	¹Σ	C_∞v
409	NaF	sodium fluoride	¹Σ	C_∞v
410	NaF⁺	sodium fluoride cation	²Σ	C_∞v
411	NaCl	Sodium Chloride	¹Σ	C_∞v
412	LiBr	Lithium Bromide	¹Σ	C_∞v
413	LiF⁺	lithium fluoride cation	²Π	C_∞v
414	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
415	TiCl	Titanium Monochloride	⁴Σ	C_∞v
416	ZnF	Zinc monofluoride	²Σ	C_∞v
417	CaBr	Calcium monobromide
418	BF	Boron monofluoride	¹Σ	C_∞v
419	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
420	ScF	Scandium monofluoride	¹Σ	C_∞v
421	GaF	Gallium monofluoride	¹Σ	C_∞v
422	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
423	AlBr	Aluminum monobromide
424	GaCl	Gallium monochloride	¹Σ_G	C_∞v
425	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
426	GaBr	Gallium monobromide
427	CF	Fluoromethylidyne	²Π	C_∞v
428	SiF	silicon monofluoride	²Π	C_∞v
429	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
430	SiCl	Clorosilylidyne	²Π	C_∞v
431	CBr	Carbon monobromide	²Π	C_∞v
432	GeF	Germanium monofluoride	²Π	C_∞v
433	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
434	GeCl	Germanium monochloride	²Π	C_∞v
435	GeCl⁺	Germanium monochloride cation
436	SiBr	Silicon monobromide	²Π	C_∞v
437	SiBr⁺	Silicon monobromide cation
438	NCl	nitrogen monochloride	³Σ	C_∞v
439	AsF	Arsenic monofluoride	³Σ	C_∞v
440	AsCl	Arsenic monochloride	³Σ	C_∞v
441	PBr	Phosphorus monobromide
442	FO	Oxygen monofluoride	²Π	C_∞v
443	ClO	Monochlorine monoxide	²Π	C_∞v
444	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
445	SF	Monosulfur monofluoride	²Π	C_∞v
446	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
447	SCl	sulfur monochloride	²Π	C_∞v
448	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
449	BrO	Bromine monoxide	²Π	C_∞v
450	BrO⁺	Bromine monoxide cation
451	SeF	Selenium monofluoride	²Π	C_∞v
452	SBr	Sulfur monobromide radical
453	SBr⁺	Sulfur monobromide cation
454	SeCl	Selenium monochloride	²Π	C_∞v
455	SeBr	Selenium monobromide
456	BrCl	Bromine monochloride	¹Σ	C_∞v
457	F₂	Fluorine diatomic	¹Σ_g	D_∞h
458	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
459	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
460	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
461	ClF⁺	clorine monofluoride cation	²Π	C_∞v
462	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
463	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
464	BrF	Bromine monofluoride	¹Σ	C_∞v
465	Br₂	Bromine diatomic	¹Σ_g	D_∞h
466	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
467	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
468	HCF	Fluoromethylene	¹A^'	C_s
469	HCF	Fluoromethylene	³A^"	C_s
470	HSiF	fluorosilylene
471	HSiCl	Chlorosilylene
472	HSiBr	monobromosilylene
473	HOF	Hypofluorous acid	¹A^'	C_s
474	HOCl	hypochlorous acid	¹A^'	C_s
475	HOCl⁺	hypochlorous acid cation
476	F₂H⁺	Fluorine, protonated	¹A^'	C_s
477	ClFH⁺	Chlorine fluoride, F-protonated
478	FClH⁺	Chlorine fluoride, Cl-protonated
479	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
480	CH₂Br	bromomethyl radical
481	CH₂F	fluoromethyl radical	²A	C_s
482	CH₂F⁺	fluoromethyl cation
483	CH₂Cl⁺	chloromethyl cation
484	CH₂Cl	chloromethyl radical	²A^'	C_s
485	CH₂Cl	chloromethyl radical	²B₁	C_2v
486	NH₂Cl	chloramine	¹A^'	C_s
487	CH₃F⁺	methyl fluoride cation
488	CH₃F	Methyl fluoride	¹A₁	C_3v
489	CH₃Cl	Methyl chloride	¹A₁	C_3v
490	CH₃Cl⁺	Methyl chloride cation
491	SiH₃F	monofluorosilane	¹A₁	C_3v
492	SiH₃Cl	chlorosilane	¹A₁	C₁
493	CH₃Br	methyl bromide	¹A₁	C_3v
494	GeH₃F	monofluorogermane
495	GeH₃Cl	monochlorogermane
496	SiH₃Br	bromosilane	¹A₁	C_3v
497	NH₃Cl⁺	protonated monochloroammonia
498	CH₃ClH⁺	methyl chloride, protonated
499	NH₄Cl	Ammonium chloride
500	LiNe⁺	Lithium Neon cation
501	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
502	Ar₂	Argon diatomic	¹S_g	D_∞h
503	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
504	Li₃	Lithium trimer	²B₂	C_2v
505	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
506	C₃	carbon trimer	¹Σ_g	D_∞h
507	C₃	carbon trimer	¹A₁	C_2v
508	SiC₂	Silicon dicarbide
509	C₃H₃	cyclopropenyl radical	²A^'	C_s
510	C₃H₄	cyclopropene	¹A₁	C_2v
511	CH₂CCH₂	allene	¹A₁	D_2d
512	CH₃CCH	propyne	¹A^'	C_3v
513	C₃H₅	Allyl radical	²A₂	C_2v
514	C₃H₅	Allyl radical	²A^"	C_s
515	C₃H₆	Cyclopropane	¹A₁^'	D_3h
516	CH₂CHCH₃	Propene	¹A^'	C_s
517	C₃H₇	n-Propyl radical	²A^"	C₁
518	C₃H₇⁺	cyclopropane, protonated
519	CH₃CHCH₃	Isopropyl radical	²A	C₂
520	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
521	C₃H₈	Propane	¹A₁	C_2v
522	Si₃H₈	trisilane
523	LiCN	lithium cyanide	¹Σ	C*V LiCN
524	LiCN	lithium cyanide	¹A^'	C_s
525	LiCN	lithium cyanide	¹Σ	C*V LiNC
526	NaCN	Sodium Cyanide	¹Σ	C_∞v
527	NaCN	Sodium Cyanide	¹A	C_s
528	NaCN	Sodium Cyanide	¹Σ	C_∞v
529	KCN	Potassium cyanide	¹Σ	C_∞v
530	KCN	Potassium cyanide	¹Σ	C_∞v
531	KCN	Potassium cyanide	¹A^'	C_s
532	ZnCN	Zinc monocyanide	²Σ	C_∞v
533	ZnNC	Zinc isocyanide	²Σ	C_∞v
534	AlCN	Aluminum monocyanide
535	AlNC	Aluminum isocyanide
536	CNN	Diazocarbene
537	N₃	azide radical	²Π_g	D_∞h
538	N₃⁺	azide cation	³Σ_g	D_∞h
539	N₃⁺	azide cation	³Σ	C_∞v
540	HCCN	cyanomethylene	³A^"	C_s
541	HCCN	cyanomethylene	³Σ	C_∞v
542	HCCN	cyanomethylene
543	HN₃	hydrogen azide	¹A^'	C_s
544	HN₃⁺	Hydrazoic acid cation
545	HNCNH	diiminomethane	¹A	C₂
546	NH₂CN	cyanamide	¹A₁	C_2v
547	HNNNH⁺	1,2-Triazadienium
548	NH₂NN⁺	hydrazoic acid, protonated
549	CH₃CN	Acetonitrile	¹A₁	C_3v
550	CH₃CN^-	acetonitrile anion	²E	C_3v
551	CH₃CN^-	acetonitrile anion	²A^'	C_s
552	CHNCH₂	2H-Azirine
553	CHNHCH	1H-Azirine
554	H₂CCNH	Ethenimine
555	H₂CNCH	methyleneaminomethylene
556	HCCNH₂	Ethynamine
557	HCNCH₂⁺	2H-Azirine cation
558	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
559	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
560	NH₂CNH⁺	cyanamide, cn protonated
561	NH₃CN⁺	cyanamide, amine protonated
562	CH₂CHNH	vinylazine	²A^"	CS cis
563	CH₂CHNH	vinylazine	²A^"	CS trans
564	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
565	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
566	CH₃CH₂NH₂	Ethylamine
567	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
568	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
569	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
570	Li₂O	dilithium oxide	¹Σ_g	D_∞h
571	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
572	Li₂S	dilithium sulfide	¹A₁	C_2v
573	Na₂O	disodium monoxide	¹Σ_g	Linear
574	Na₂O	disodium monoxide	¹A₁	C_2v
575	Na₂S	Sodium sulfide
576	Na₂S	Sodium sulfide
577	LiO₂	Lithium dioxide
578	NaO₂	Sodium superoxide
579	CCO	Dicarbon monoxide	³Σ	C_∞v
580	CCO	Dicarbon monoxide	¹Π	C_∞v
581	NCO	isocyanato radical	²Π	C_∞v
582	N₂O	Nitrous oxide	¹Σ	C_∞v
583	N₂O^-	Nitrous oxide anion	²A^'	C_s
584	CO₂	Carbon dioxide	¹Σ_g	D_∞h
585	OCS	Carbonyl sulfide	¹Σ	C_∞v
586	CS₂	Carbon disulfide	¹Σ_g	D_∞h
587	TiO₂	Titanium dioxide	¹A₁	C_2v
588	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
589	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
590	OCSe	Carbonyl selenide	¹Σ	C_∞v
591	SCSe	Carbon sulfide selenide
592	CSe₂	Carbon diselenide	¹A₁	D_∞h
593	NO₂	Nitrogen dioxide	²A₁	C_2v
594	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
595	NSO	sulfinyl amidogen
596	SNO	Nitrogen oxide sulfide
597	O₃	Ozone	¹A₁	C_s
598	SO₂	Sulfur dioxide	¹A₁	C_2v
599	SSO	Disulfur monoxide	¹A^'	C_s
600	S₃	Sulfur trimer	¹A₁	C_2v
601	S₃	Sulfur trimer
602	S₃⁺	Sulfur trimer cation	²B₂	C_2v
603	SeO₂	Selenium dioxide	¹A₁	C_2v
604	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
605	HCCO	ketenyl radical	²Π	C_∞v
606	HCCO	ketenyl radical	²A^"	C_s
607	HCNO	fulminic acid	¹Σ	C_∞v
608	HCNO	fulminic acid	¹A^'	C_s
609	HNCS	Isothiocyanic acid
610	HSCN	thiocyanic acid	¹A^'	C_s
611	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
612	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
613	HOCO	Hydrocarboxyl radical	¹A^'	cis
614	HOCO	Hydrocarboxyl radical	¹A^'	trans
615	O₃H⁺	protonated ozone	¹A^'	C_s
616	O₃H⁺	protonated ozone
617	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
618	C₂H₂O	Oxirene	¹A₁	C_2v
619	CH₂CO	Ketene	¹A₁	C_2v
620	CH₂CS	Thioketene
621	Be(OH)₂	Beryllium hydroxide
622	Be(OH)₂	Beryllium hydroxide
623	NH₂NO	Nitrosamide	¹A	C₁
624	H₂COO	Dioxymethyl radical	²A^'	C_s
625	H₂COO⁺	dioxymethyl cation	²A^'	C_s
626	HCOOH	Formic acid	¹A^'	C_s
627	HCOOH	Formic acid
628	HSSSH	trisulfane	¹A^'	C_s
629	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
630	BH₃CO	Borane carbonyl	¹A₁	C_3v
631	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
632	CH₂COH⁺	ketene, protonated
633	CH₂NOH	formaldoxime	¹A^'	C_s
634	CH₃NO	nitrosomethane	¹A^'	C_s
635	CNOH₃	1,2-oxaziridine	¹A	C₁
636	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
637	CHSNH₂	thioformamide
638	NHCHSH	Methanimidothioic acid
639	C₂H₄O	Ethylene oxide	¹A₁	C_2v
640	C₂H₄O⁺	ethylene oxide cation
641	CH₃CHO	Acetaldehyde	¹A^'	C_s
642	CH₃CHO⁺	acetaldehyde cation
643	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
644	C₂H₄S	Thiirane	¹A₁	C_2v
645	CH₂CHSH	Ethenethiol
646	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
647	NH₂CHOH⁺	Formamide, O-protonated
648	CH₃SSH	Hydrogen methyl disulfide
649	HSCH₂SH	Methanedithiol
650	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
651	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
652	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
653	NH₂CH₂OH	aminomethanol
654	CH₃CH₂OH	Ethanol	¹A^'	C_s
655	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
656	CH₃CH₂SH	ethanethiol	¹A^'	C_s
657	CH₃CH₂SH	ethanethiol	¹A	C₁
658	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
659	CH₃SCH₃⁺	dimethyl sulfide cation
660	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
661	CuF₂	Copper difluoride	²Π_g	D_∞h
662	CNF	iso cyanogen fluoride	¹Σ	C_∞v
663	BrCN	Cyanogen bromide	¹Σ	C_∞v
664	FBO	Boron monofluoride monoxide
665	BeBr₂	Beryllium bromide
666	CaBr₂	Calcium dibromide
667	FCO	Carbonyl fluoride	²A^'	C_s
668	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
669	ClCO	carbonyl monochloride	²A^'	C_s
670	BF₂	Boron difluoride radical	²A₁	C_2v
671	FNO	Nitrosyl fluoride	¹A^'	C_s
672	ClNO	Nitrosyl chloride	¹A^'	C_s
673	FNS	Thionitrosyl fluoride	¹A^'	C_s
674	FSN	Thiazyl fluoride	¹A^'	C_s
675	OPCl	Phosphorus oxychloride
676	CF₂	Difluoromethylene	¹A₁	D_∞h
677	CFCl	chlorofluoromethylene	¹A^'	C_s
678	SiF₂	Silicon difluoride	¹A₁	C_2v
679	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
680	GeCl₂	Germanium dichloride	¹A₁	C_2v
681	CBr₂	dibromomethylene	¹A₁	C_2v
682	CBr₂	dibromomethylene	³B₁	C_2v
683	FOO⁺	Fluorine dioxide cation
684	OClO	Chlorine dioxide	²B₁	D_∞h
685	OClO^-	Chlorine dioxide anion	¹A^'	C_s
686	ClSO	Sulfur chloride oxide	²A^"	C_s
687	BrOO	Bromine dioxide
688	OBrO	Bromine dioxide radical	²B₁	C_2v
689	PF₂	Phosphorus difluoride
690	PF₂⁺	Phosphorus difluoride cation
691	FClO	chlorosyl fluoride	¹A^'	C_s
692	ClOF	Chlorine hypofluorite	¹A^'	C_s
693	SF₂	sulfur difluoride	¹A₁	C_2v
694	SeF₂	Selenium difluoride
695	SeCl₂	Selenium Dichloride
696	SBr₂	Sulfur dibromide
697	SeBr₂	Selenium dibromide
698	Br₃^-	tribromide anion
699	SFCl	Sulfur chloride fluoride
700	HCCF	Fluoroacetylene	¹Σ	C_∞v
701	HCCCl	Chloroacetylene	¹Σ	C_∞v
702	HCCBr	bromoacetylene	¹Σ	C_∞v
703	HFCO⁺	formyl fluoride cation	²A^'	C_s
704	CHCl₂	dichloromethyl radical	²B₁	C_2v
705	CHCl₂	dichloromethyl radical	²A^'	C_s
706	CHF₂	difluoromethyl radical	²A	C_s
707	CHF₂⁺	difluoromethyl cation
708	CHFCl	Chlorofluoromethyl radical
709	CHFCl⁺	Chlorofluoromethyl cation
710	CHCl₂⁺	dichloromethyl cation
711	CHBr₂	dibromomethyl radical
712	NHF₂	difluoramine
713	NHCl₂	dichloroamine
714	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
715	SiH₂F₂	difluorosilane
716	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
717	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
718	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
719	CH₂Br₂	dibromomethane	¹A₁	C_2v
720	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
721	CH₃MgBr	Methyl Magnesium Bromide
722	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
723	CH₂FOH	fluoromethanol
724	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
725	CHClCH₃	1-chloroethyl radical	²A	C₁
726	C₂H₅Br	Ethyl bromide	¹A^'	C_s
727	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
728	C₄	Carbon tetramer	³Σ_g	D_∞h
729	C₄	Carbon tetramer
730	C₄H₂	Diacetylene	¹Σ_g	D_∞h
731	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
732	C₄H₄	Tetrahedrane
733	C₄H₆	1-Methylcyclopropene	¹A	C₁
734	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
735	C₄H₈	methylcyclopropane	¹A^'	C_s
736	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
737	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
738	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
739	Li₃N	trilithium nitride	¹A^'	D_3h
740	Li₃N	trilithium nitride	¹A₁	C_3v
741	C₂N₂	Cyanogen	¹Σ_g	D_∞h
742	As₄	Arsenic tetramer	¹A₁	T_d
743	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
744	H₂CNCN	cyanamide, methylene
745	HNCCNH	Ethenediimine
746	CH₃N₃	methyl azide	¹A^'	C_s
747	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
748	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
749	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
750	C₂H₅CN	ethyl cyanide	¹A^'	C_s
751	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
752	H₂NCHCHNH₂	diaminoethylene
753	CH₇N₃	triaminomethane
754	C₄H₈	cyclobutane	¹A₁	D_2d
755	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
756	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
757	N(SiH₃)₃	trisilylamine
758	(CH₃)₃NH⁺	protonated trimethyl amine
759	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
760	K₂O₂	dipotassium dioxide
761	C₃O	Tricarbon monoxide	¹Σ	C_∞v
762	ONNO	NO dimer	¹A_g	trans C2H
763	ONNO	NO dimer	¹A₁	cis C2V
764	S₂N₂	Disulfur dinitride	¹A_G	D_2h
765	CS₃^--	Carbonotrithioate
766	NO₃^-	nitrate anion	¹A₁^'	D_3h
767	SO₃	Sulfur trioxide	¹A₁^'	D_3h
768	SO₃^--	Sulfate dianion
769	S₄	Sulfur tetramer
770	S₄	Sulfur tetramer
771	S₄	Sulfur tetramer
772	HNO₃	Nitric acid	¹A^'	C_s
773	NH₂NO₂	nitramide	¹A^'	C_s
774	C₃H₂O	Propadienal
775	C₃H₂O	Propadienal
776	C₂H₂O₂	Ethanedial	¹A_g	C_2h
777	H₂SO₃	Sulfurous acid	¹A^'	C_s
778	C₂H₃NO	Nitrosoethylene
779	CH₃NCO	methylisocyante
780	HOCH₂CN	cyanomethanol
781	CH₃NO₂	Methane, nitro-	¹A^'	C_s
782	NH₂COOH	Carbamic acid	¹A^'	C_s
783	NH₂COOH	Carbamic acid	¹A	C₁
784	H₃AlO₃	Aluminum hydroxide
785	CH₂CHCHO	Acrolein	¹A^'	C_s
786	CH₂CHCHO	Acrolein
787	NH₂CONH₂	Urea	¹A₁	C_2v
788	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
789	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
790	CH₃COCH₂	Acetonyl radical	²A^"	C_s
791	CH₂C(OH)NH₂	1-amino vinyl alchohol
792	CH₃C(OH)=NH	Ethaninidic acid
793	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
794	HCONHCH₃	N-methylformamide	¹A^'	CS cis
795	HCONHCH₃	N-methylformamide	¹A^'	CS trans
796	CH₃CSNH₂	Ethanethioamide
797	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
798	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
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	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	Borane, trifluoro-	¹A^'	D_3h
816	BF₃⁺	boron trifluoride cation
817	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
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	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
883	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
884	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
885	C₄H₅N	Pyrrole	¹A₁	C_2v
886	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
887	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
888	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
889	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
890	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
891	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
892	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
893	B₂O₃	diboron trioxide
894	B₂O₃	diboron trioxide
895	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
896	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
897	CHOOCHO	diformyl ether
898	C₃H₃NO	Isoxazole	¹A^'	C_s
899	C₃H₃NO	Oxazole	¹A^'	C_s
900	C₃H₃NS	Thiazole
901	C₄H₄O	Furan	¹A₁	C₂
902	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
903	C₄H₄Se	selenophene
904	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
905	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
906	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
907	CH₂CHSCHCH₂	Divinyl sulfide
908	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
909	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
910	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
911	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
912	C₄H₁₀O	Methyl propyl ether	¹A	C₁
913	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
914	C₄H₉SH	1-Butanethiol
915	BrONO₂	Bromine nitrate	¹A^'	C_s
916	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
917	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
918	TiF₄	Titanium tetrafluoride	¹A₁	T_d
919	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
920	GeF₄	Germanium tetrafluoride	¹A₁	T_d
921	CCl₄	Carbon tetrachloride	¹A₁	T_d
922	CBrCl₂F	bromodichlorofluoromethane
923	CBr₂ClF	dibromochlorofluoromethane
924	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
925	CFBr₃	fluorotribromomethane	¹A₁	C_3v
926	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
927	CBr₄	Carbon tetrabromide	¹A₁	T_d
928	SiBr₄	Silicon tetrabromide	¹A₁	T_d
929	GeBr₄	Germanium tetrabromide
930	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
931	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
932	SeF₄	Selenium tetrafluoride
933	SCl₄	Sulfur tetrachloride
934	CH₂ClCCCl	1,3-dichloropropyne
935	CHCl₂CCH	3,3-dichloropropyne
936	CHCl₂CHO	dichloroacetaldehyde
937	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
938	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
939	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
940	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
941	CH₂FCH₂CH₂F	1,3-difluoropropane
942	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
943	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
944	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
945	C₂H₂N₂O	Furazan
946	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
947	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
948	C₆H₂	hexatriyne	¹Σ_g	D_∞h
949	C₆H₆	Prismane
950	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
951	C₆H₆	Benzene	¹A_1g	D_6h
952	C₆H₆	Benzvalene	¹A₁	C_2v
953	C₆H₆	Dewar Benzene
954	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
955	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
956	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
957	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
958	C₆H₁₀	3-Hexyne	¹A₁	C_2v
959	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
960	C₆H₁₂	hex-1-ene	¹A^'	C_s
961	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
962	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
963	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
964	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
965	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
966	C₃H₂O₃	vinylene carbonate
967	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
968	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
969	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
970	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
971	C₅H₆O	2H-Pyran
972	C₅H₆O	Pentadienal
973	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
974	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
975	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
976	C₅H₈O	Cyclopentanone	¹A	C₂
977	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
978	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
979	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
980	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
981	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
982	C₄F₂	difluorobutadiyne
983	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
984	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
985	C₂ClF₃	Ethene, chlorotrifluoro-
986	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
987	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
988	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
989	C₂Br₄	tetrabromoethene
990	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
991	SiF₅^-	silicon pentafluoride anion
992	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
993	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
994	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
995	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
996	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
997	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
998	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
999	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1000	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1001	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1002	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1003	C₄H₈O₂	Butanoic acid	¹A	C₁
1004	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1005	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1006	CH(CN)₃	tricyanomethane
1007	HN=C=C(CN)₂	Dicyanoketenimine
1008	C₅H₄O₂	furfural	¹A^'	OCCO cis
1009	C₅H₄O₂	furfural	¹A^'	OCCO trans
1010	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1011	C₅H₈O₂	Acetylacetone	¹A	C₂
1012	C₇H₁₀	Norbornene
1013	C₆H₁₂O	Oxepane
1014	F₂CCCF₂	tetrafluoroallene
1015	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1016	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1017	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1018	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1019	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1020	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1021	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1022	C₈H₈	cubane	¹A_1G	O_h
1023	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1024	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1025	S₄N₄	Tetrasulfur tetranitride
1026	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1027	C₅H₉NO₂	Proline	¹A	C₁
1028	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1029	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1030	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1031	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1032	C₆H₄Cl₂	1,4-dichlorobenzene
1033	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1034	C₉H₂₀	Nonane	¹A₁	C_2v
1035	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1036	C₃F₆	hexafluoropropene
1037	C₈H₁₈O	1-Octanol
1038	C₁₀H₈	Azulene	¹A₁	C_2v
1039	C₁₀H₈	naphthalene	¹A_g	D_2h
1040	C₁₀H₁₀	bullvalene
1041	C₁₀H₂₂	Decane	¹A_G	C_2h
1042	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1043	C₁₂H₈	biphenylene	¹A_g	D_2h
1044	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
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	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH	sodium hydride	nah
18	NaH^-	sodium hydride anion	nah-
19	NaH⁺	sodium hydride cation	nah+
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	CaH	Calcium monohydride	cah
35	CaH⁺	Calcium monohydride cation	cah+
36	ZnH	Zinc monohydride	znh
37	BeH₂	beryllium dihydride	beh2
38	CaH₂	Calcium Hydride	cah2
39	ZnH₂	Zinc hydride	znh2
40	B^-	Boron atom anion	b-
41	BH^-	boron monohydride anion	bh-
42	BH⁺	boron monohydride cation	bh+
43	AlH	aluminum monohydride	alh
44	AlH^-	aluminum monohydride anion	alh-
45	AlH⁺	aluminum monohydride cation	alh+
46	BH₂	boron dihydride	bh2
47	BH₂^-	boron dihydride anion	bh2-
48	BH₂⁺	Boron dihydride cation	bh2+
49	AlH₂	aluminum dihydride	alh2
50	AlH₂^-	aluminum dihydride anion	alh2-
51	AlH₂⁺	aluminum dihydride cation	alh2+
52	BH₃	boron trihydride	bh3
53	BH₃^-	boron trihydride anion	bh3-
54	AlH₃⁺	aluminum trihydride cation	alh3+
55	GaH₃	Gallium trihydride	gah3
56	AlH₄^-	Aluminum tetrahydride anion	alh4-
57	C^-	Carbon atom anion	c-
58	Ti	Titanium atom	ti
59	Ti^-	Titanium atom anion	ti-
60	Ti⁺	Titanium atom cation	ti+
61	Sn	Tin atom	sn
62	Sn⁺	Tin cation	sn+
63	CH^-	methylidyne anion	ch-
64	CH⁺	Methylidyne cation	ch+
65	SiH^-	silicon monohydride anion	sih-
66	SiH₂	silicon dihydride	sih2
67	SiH₂^-	silicon dihydride anion	sih2-
68	SiH₂⁺	silicon dihydride cation	sih2+
69	GeH₂^-	germylene anion	geh2-
70	SiH₃^-	Silyl anion	sih3-
71	CD₄	methane-d4	cd4
72	CH₂D₂	methane-d2	ch2d2
73	CH₃D	methane-d	ch3d
74	CH₄⁺	Methane cation	ch4+
75	CHD₃	methane-d3	chd3
76	SiH₄⁺	Silane cation	sih4+
77	SnH₄	Stannane	snh4
78	N^-	Nitrogen atom anion	n-
79	P^-	Phosphorus atom anion	p-
80	P⁺	Phosphorus atom cation	p+
81	Sb	Antimony atom	sb
82	NH	Imidogen	nh
83	NH^-	Imidogen anion	nh-
84	NH⁺	imidogen cation	nh+
85	PH^-	phosphorus monohydride anion	ph-
86	PH⁺	phosphorus monohydride cation	ph+
87	AsH⁺	Arsenic monohydride cation	ash+
88	SbH	Antimony monohydride	sbh
89	ND₂	Amidogen-d2	nd2
90	NH₂^-	amino anion	nh2-
91	PH₂	Phosphino radical	ph2
92	PH₂^-	Phosphino anion	ph2-
93	PH₂⁺	Phosphino cation	ph2+
94	AsH₂	Arsenic dihydride	ash2
95	AsH₂⁺	Arsenic dihydride cation	ash2+
96	ND₃	Ammonia-d3	nd3
97	SbH₃	Stibine	sbh3
98	O^-	Oxygen atom anion	o-
99	Cr	Chromium atom	cr
100	Te	Tellurium atom	te
101	Te⁺	Tellurium atom cation	te+
102	DO	Hydroxyl-d	od
103	DS	Mercapto-d	ds
104	TeH	Telluryl radical	teh
105	D₂O	Deuterium oxide	d2o
106	D₂S	Hydrogen sulfide-d2	d2s
107	H₂S^-	Hydrogen sulfide anion	h2s-
108	H₂Te	Hydrogen Telluride	h2te
109	Mn	Manganese atom	mn
110	I	Iodine atom	iodine
111	I^-	Iodine atom anion	iodine-
112	I⁺	Iodine atom cation	iodine+
113	DF	Hydrofluoric acid-d	df
114	DCl	Hydrochloric acid-d	dcl
115	HI	Hydrogen iodide	hi
116	HI⁺	Hydrogen iodide cation	hi+
117	H₂F⁺	dihydrogen fluoride cation	h2f+
118	H₂I⁺	Iodonium	h2i+
119	Ne^-	Neon atom anion	ne-
120	Ar^-	Argon atom anion	ar-
121	Ar⁺	Argon atom cation	ar+
122	Fe	Iron atom	fe
123	Xe	Xenon atom	xe
124	NeH⁺	neon hydrogen cation	neh+
125	XeH⁺	Xenon, protonated	xeh+
126	Co	Cobalt atom	cobalt
127	Ni	Nickel atom	ni
128	Li₂	Lithium diatomic	li2
129	Li₂^-	lithium diatomic anion	li2-
130	Li₂⁺	lithium diatomic cation	li2+
131	NaLi^-	lithium sodium anion	lina-
132	NaLi⁺	lithium sodium cation	lina+
133	LiK	Lithium Potassium	lik
134	NaK	Sodium Potassium	nak
135	K₂	Potassium diatomic	k2
136	Cu₂	Copper diatomic	cu2
137	LiBe	Lithium Beryllium	libe
138	LiMg	Lithium magnesium	limg
139	NaBe	Sodium Beryllium	nabe
140	NaMg	Sodium Magnesium	namg
141	Be₂	Beryllium diatomic	be2
142	Be₂^-	Beryllium diatomic anion	be2-
143	Be₂⁺	Beryllium diatomic cation	be2+
144	Mg₂	Magnesium diatomic	mg2
145	Mg₂^-	magnesium diatomic anion	mg2-
146	Mg₂⁺	magnesium diatomic cation	mg2+
147	Ca₂	Calcium diatomic	ca2
148	B₂^-	Boron diatomic anion	b2-
149	Al₂	Aluminum diatomic	al2
150	Al₂^-	aluminum diatomic anion	al2-
151	Al₂⁺	aluminum diatomic cation	al2+
152	LiBH₄	Lithium borohydride	libh4
153	Al₂H₆	dialane	al2h6
154	LiC	Lithium Carbide	lic
155	BC	boron monocarbide	bc
156	BC^-	boron monocarbide anion	bc-
157	BC⁺	boron monocarbide cation	bc+
158	C₂^-	carbon diatomic anion	c2-
159	SiC	silicon monocarbide	sic
160	SiC^-	silicon monocarbide anion	sic-
161	SiC⁺	silicon monocarbide cation	sic+
162	Si₂	Silicon diatomic	si2
163	Si₂^-	silcon diatomic anion	si2-
164	Si₂⁺	silcon diatomic cation	si2+
165	Ge₂	Germanium diatomic	ge2
166	C₂H⁺	Ethynyl cation	c2h+
167	ZnCH₂	Zinc methylene	znch2
168	CCH₂	vinylidene	vinylidene
169	CuCH₃	monomethyl copper	cuch3
170	ZnCH₃	Zinc monomethyl	znch3
171	CH₃CH	methylmethylene	ch3ch
172	CH₂SiH₂	silaethylene	ch2sih2
173	C₂H₅^-	Ethyl anion	c2h5-
174	C₂H₅⁺	Ethyl cation	c2h5+
175	C₂H₆⁺	ethane cation	c2h6+
176	CH₃SiH₃	methyl silane	ch3sih3
177	GeH₃CH₃	methyl germane	geh3ch3
178	C₂H₇⁺	Ethane, protonated	c2h7+
179	LiN⁺	Lithium Nitride cation	lin+
180	BeN	Beryllium mononitride	ben
181	BeN^-	Beryllium mononitride anion	ben-
182	BN^-	boron nitride anion	bn-
183	AlN^-	aluminum mononitride anion	aln-
184	AlN⁺	aluminum mononitride cation	aln+
185	GaN	Gallium mononitride	gan
186	BN⁺	boron nitride cation	bn+
187	AlN	Aluminum nitride	aln
188	CN⁺	Cyano cation	cn+
189	CP	Carbon monophosphide	cp
190	CP^-	carbon monophosphide anion	cp-
191	CP⁺	carbon monophosphide cation	cp+
192	SiN	Silicon nitride	sin
193	SiN^-	silicon mononitride anion	sin-
194	SiN⁺	silicon mononitride cation	sin+
195	SiP^-	Silicon monophosphide anion	sip-
196	SiP⁺	Silicon monophosphide cation	sip+
197	TiN	Titanium mononitride	tin
198	N₂⁺	diatomic nitrogen cation	n2+
199	PN^-	phosphorus nitride anion	pn-
200	PN⁺	phosphorus nitride cation	pn+
201	P₂	Phosphorus diatomic	p2
202	P₂^-	phosphorus diatomic anion	p2-
203	P₂⁺	phosphorus diatomic cation	p2+
204	AsN	Arsenic mononitride	asn
205	AsP	Arsenic monophosphide	asp
206	SbN	Antimony nitride	sbn
207	As₂	Arsenic diatomic	as2
208	HNB	hydrogen nitrogen boron	hnb
209	HNC	hydrogen isocyanide	hnc
210	HCN^-	Hydrogen cyanide anion	hcn-
211	HCP	Phosphaethyne	hcp
212	NNH	Dinitrogen monohydride	nnh
213	HPO	Hydrogen phosphorus oxide	hpo
214	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
215	CNH₂	Aminomethylidyne radical	cnh2
216	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
217	H₂CN	Dihydrogen cyanide radical	h2cn
218	H₂CN⁺	hydrocyanonium cation	h2cn+
219	HCNH	methyleneazane	hcnh
220	HCNH⁺	N-protonated HCN	hcnh+
221	CH₂PH	Phosphaethene	ch3p
222	P₂H₄	Diphosphine	p2h4
223	CH₃PH₂	Methyl phosphine	ch3ph2
224	CH₃NH₃⁺	protonated methylamine	ch3nh3+
225	NH₃NH₃	Ammonia Dimer	nh3nh3
226	LiO^-	lithium oxide anion	lio-
227	LiO⁺	lithium oxide cation	lio+
228	NaO^-	sodium oxide anion	nao-
229	NaO⁺	sodium oxide cation	nao+
230	CuO	Copper Monoxide	cuo
231	BeO	beryllium oxide	beo
232	BeO^-	Beryllium monoxide anion	beo-
233	BeO⁺	Beryllium monoxide cation	beo+
234	BeS	beryllium sulfide	bes
235	MgO	magnesium oxide	mgo
236	MgO^-	magnesium oxide anion	mgo-
237	MgO⁺	magnesium oxide cation	mgo+
238	MgS	magnesium sulfide	mgs
239	MgS^-	magnesium sulfide anion	mgs-
240	MgS⁺	magnesium sulfide cation	mgs+
241	ZnO	zinc monoxide	zno
242	ZnS	Zinc sulfide	zns
243	BeS^-	Beryllium monosulfide anion	bes-
244	BeS⁺	Beryllium monosulfide cation	bes+
245	BO^-	boron monoxide anion	bo-
246	AlO	Aluminum monoxide	alo
247	AlO^-	Aluminum monoxide anion	alo-
248	AlO⁺	aluminum monoxide cation	alo+
249	BS	boron sulfide	bs
250	BS^-	boron monosulfide anion	bs-
251	BS⁺	boron monosulfide cation	bs+
252	AlS	Aluminum sulfide	als
253	AlS^-	aluminum monosulfide anion	als-
254	AlS⁺	aluminum monosulfide cation	als+
255	BO⁺	boron monoxide cation	bo+
256	CS	carbon monosulfide	cs
257	CS^-	carbon monosulfide anion	cs-
258	CS⁺	carbon monosulfide cation	cs+
259	SiO^-	silicon monoxide anion	sio-
260	SiO⁺	silicon monoxide cation	sio+
261	SiS^-	silicon monosulfide anion	sis-
262	SiS⁺	silicon monosulfide cation	sis+
263	CSe^-	Carbon monoselenide anion	cse-
264	CSe⁺	Carbon monoselenide cation	cse+
265	NS^-	nitrogen sulfide anion	ns-
266	NS⁺	nitrogen sulfide cation	ns+
267	PO^-	phosphorus monoxide anion	po-
268	PO⁺	phosphorus monoxide cation	po+
269	PS^-	phosphorus monosulfide anion	ps-
270	PS⁺	phosphorus monosulfide cation	ps+
271	AsO	Arsenic monoxide	aso
272	O₂⁺	diatomic oxygen cation	o2+
273	SO^-	sulfur monoxide anion	so-
274	S₂^-	sulfur diatomic anion	s2-
275	S₂⁺	sulfur diatomic cation	s2+
276	SeO^-	selenium monoxide anion	seo-
277	SeO⁺	selenium monoxide cation	seo+
278	SeS	Selenium monosulfide	ses
279	SeS^-	selenium monosulfide anion	ses-
280	SeS⁺	selenium monosulfide cation	ses+
281	TeO	Tellurium monoxide	teo
282	Se₂^-	selenium diatomic anion	se2-
283	Se₂⁺	selenium diatomic cation	se2+
284	Te₂	Tellurium diatomic	te2
285	NaOH	sodium hydroxide	naoh
286	MgOH	magnesium hydroxide	mgoh
287	CaOH	Calcium monohydroxide	caoh
288	HCS	Thioformyl radical	hcs
289	HCS^-	Thioformyl anion	hcs-
290	HCS⁺	Thioformyl cation	hcs+
291	HNO^-	Nitrosyl hydride anion	hno-
292	HNS	Sulfur imide	hns
293	HNS^-	Sulfur imide anion	hns-
294	HO₂^-	Hydroperoxy anion	ho2-
295	HS₂	Thiosulfeno radical	hs2
296	HOCH	hydroxycarbene	hoch
297	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
298	CH₃O	Methoxy radical	ch3o
299	CH₃S	thiomethoxy	ch3s
300	NH₃O	Ammonia Oxide	nh3o
301	H₂POH	Phosphinous acid	h2poh
302	H₃PO	Phosphine oxide	h3po
303	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
304	CH₃SeH	Methane selenol	ch3seh
305	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
306	H₂ONH₃	Water Ammonia Dimer	h2onh3
307	LiCl^-	lithium chloride anion	licl-
308	LiCl⁺	lithium chloride cation	licl+
309	NaF^-	sodium fluoride anion	naf-
310	KF	Potassium Fluoride	kf
311	NaCl^-	sodium chloride anion	nacl-
312	NaCl⁺	sodium chloride cation	nacl+
313	KCl	Potassium Chloride	kcl
314	CuF	Copper monofluoride	cuf
315	LiBr^-	lithium bromide anion	libr-
316	LiBr⁺	lithium bromide cation	libr+
317	CuCl	Copper monochloride	cucl
318	NaBr	Sodium Bromide	nabr
319	NaBr^-	sodium bromide anion	nabr-
320	NaBr⁺	sodium bromide cation	nabr+
321	KBr	Potassium Bromide	kbr
322	LiI	Lithium Iodide	lii
323	NaI	Sodium Iodide	nai
324	KI	Potassium Iodide	ki
325	LiF^-	lithium fluoride anion	lif-
326	BeF	Beryllium monofluoride	bef
327	BeF^-	Beryllium monofluoride anion	bef-
328	BeF⁺	Beryllium monofluoride cation	bef+
329	BeCl	beryllium monochloride	becl
330	MgF	Magnesium monofluoride	mgf
331	MgF^-	magnesium fluoride anion	mgf-
332	CaF	Calcium monofluoride	caf
333	MgCl	magnesium monochloride	mgcl
334	MgCl^-	magnesium monochloride anion	mgcl-
335	MgCl⁺	magnesium monochloride cation	mgcl+
336	CaCl	calcium monochloride	cacl
337	ZnF^-	Zinc monofluoride anion	znf-
338	ZnF⁺	Zinc monofluoride cation	znf+
339	ZnCl	Zinc monochloride	zncl
340	BeCl^-	beryllium monochloride anion	becl-
341	BeCl⁺	beryllium monochloride cation	becl+
342	BF^-	Boron monofluoride anion	bf-
343	BF⁺	Boron monofluoride cation	bf+
344	AlF^-	Aluminum monofluoride anion	alf-
345	AlF⁺	Aluminum monofluoride cation	alf+
346	BCl	boron monochloride	bcl
347	BCl^-	boron monochloride anion	bcl-
348	BCl⁺	boron monochloride cation	bcl+
349	AlCl	Aluminum monochloride	alcl
350	AlCl^-	aluminum monochloride anion	alcl-
351	AlCl⁺	aluminum monochloride cation	alcl+
352	BBr	Boron monobromide	bbr
353	AlI	Aluminum monoiodide	ali
354	CF^-	carbon monofluoride anion	cf-
355	CF⁺	carbon monofluoride cation	cf+
356	CCl	carbon monochloride	ccl
357	CCl^-	carbon monochloride anion	ccl-
358	CCl⁺	carbon monochloride cation	ccl+
359	SiF^-	silicon monofluoride anion	sif-
360	SiCl^-	silicon monochloride anion	sicl-
361	SiCl⁺	silicon monochloride cation	sicl+
362	NF	nitrogen fluoride	nf
363	NF^-	nitrogen monofluorine anion	nf-
364	NF⁺	nitrogen monofluoirde cation	nf+
365	NCl^-	nitrogen monochloride anion	ncl-
366	NCl⁺	nitrogen monochloride cation	ncl+
367	PF	phosphorus monofluoride	pf
368	PF^-	phosphorus monofluoride anion	pf-
369	PF⁺	phosphorus monofluoride cation	pf+
370	PCl	phosphorus chloride	pcl
371	PCl^-	phosphorus monochloride anion	pcl-
372	PCl⁺	phosphorus monochloride cation	pcl+
373	NBr	nitrogen monobromide	nbr
374	SbF	Antimony monofluoride	sbf
375	SbCl	Antimony monochloride	sbcl
376	FO^-	flourine oxide anion	fo-
377	FO⁺	fluorine monoxide cation	fo+
378	ClO^-	chlorine monoxide anion	clo-
379	SF^-	sulfur monofluoride anion	sf-
380	SCl^-	sulfur monochloride anion	scl-
381	BrO^-	Bromine monoxide anion	bro-
382	IO	Iodine monoxide	io
383	ClF^-	clorine monofluoride anion	clf-
384	Cl₂^-	chlorine diatomic anion	cl2-
385	BrF^-	bromine fluoride anion	brf-
386	BrF⁺	bromine fluoride cation	brf+
387	BrCl^-	bromine chloride anion	brcl-
388	BrCl⁺	bromine chloride cation	brcl+
389	IF	Iodine monofluoride	if
390	ICl	Iodine monochloride	icl
391	IBr	Iodine monobromide	ibr
392	I₂	Iodine diatomic	i2
393	I₂⁺	Iodine diatomic cation	i2+
394	HCCl	Chloromethylene	hccl
395	CHBr	bromomethylene	chbr
396	DOCl	Hypochlorous acid-d	docl
397	HOBr	Hypobromous acid	hobr
398	HOBr⁺	Hypobromous acid cation	hobr+
399	HOI	Hypoiodous acid	hoi
400	FHF	Hydrogen difluoride	fhf
401	FHF^-	Hydrogen difluoride anion	fhf-
402	NH₂F	monofluoroamine	nh2f
403	H₂F₂	Hydrogen fluoride dimer	h2f2
404	CD₃F	methylfluoride-d3	cd3f
405	CD₃Cl	methyl chloride d3	cd3cl
406	CH₃I	methyl iodide	ch3i
407	SiH₃I	Silyl Iodide	sih3i
408	Ne₂	Neon diatomic	ne2
409	C₃⁺	carbon trimer cation	c3+
410	C₃H₃	Propargyl radical	propargyl
411	C₃H₃^-	Propargyl anion	c3h3-
412	C₃H₃⁺	cyclopropenyl cation	cpr+
413	C₃H₃⁺	Propargyl cation	c3h3+
414	C₃H₅⁺	Allyl cation	allyl+
415	CH₃CHCH	1-propenyl radical	ch3chch
416	Zn(CH₃)₂	dimethyl zinc	dmz
417	SiH₂(CH₃)₂	dimethylsilane	dms
418	CuCN	Copper cyanide	cucn
419	CN₂	3H-Diazirin-3-ylidene	cn2
420	NCN	Cyanoimidogen	ncn
421	N₃^-	azide anion	n3-
422	HCNN	diazomethyl radical	hcnn
423	CH₂N₂	diazirine	ch2n2
424	CH₂NN	diazomethane	ch2nn
425	CH₃CN⁺	Acetonitrile cation	ch3cn+
426	CH₃NC	methyl isocyanide	ch3nc
427	CH₃CHN	methylmethaniminyl radical	ch3chn
428	NHCHNH₂	aminomethanimine	cn2h4
429	C₂H₅N	Aziridine	c2h5n
430	CH₂CHNH₂	aminoethene	aminoethene
431	CH₂NCH₃	N-methylmethanimine	nmm
432	CH₃CHNH	ethanimine	ethanimine
433	NH₂BHNH₂	diaminoborane	nh2bhnh2
434	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
435	CH₃NHCH₃	Dimethylamine	ch3nhch3
436	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
437	Li₂O⁺	dilithium oxide cation	li2o+
438	CNO^-	fulminate	cno-
439	NCO^-	cyanate	nco-
440	SCN	thiocyanato radical	scn
441	SCN^-	thiocyanide anion	scn-
442	BO₂	Boron dioxide	bo2
443	BO₂^-	Boron dioxide anion	bo2-
444	BO₂⁺	Boron dioxide cation	bo2+
445	N₂O⁺	Nitrous oxide cation	n2o+
446	NNS	Nitrogen sulfide	nns
447	PPO	Phosphorus oxide phosphide	ppo
448	CO₂^-	Carbon dioxide anion	co2-
449	CO₂⁺	Carbon dioxide cation	co2+
450	OCS⁺	Carbonyl sulfide cation	cos+
451	SiO₂	silicon dioxide	sio2
452	CS₂^-	Carbon disulfide anion	cs2-
453	CS₂⁺	Carbon disulfide cation	cs2+
454	GeS₂	Germanium disulfide	ges2
455	SCTe	Carbon sulfide Telluride	scte
456	NO₂^-	Nitrogen dioxide anion	no2-
457	PO₂	Phosphorus dioxide	po2
458	PO₂^-	Phosphorus dioxide anion	po2-
459	PO₂⁺	Phosphorus dioxide cation	po2+
460	AsO₂	Aresenic dioxide	aso2
461	O₃^-	Ozone anion	o3-
462	O₃⁺	Ozone cation	o3+
463	SO₂^-	Sulfur dioxide anion	so2-
464	SO₂⁺	Sulfur dioxide cation	so2+
465	S₃^-	Sulfur trimer anion	s3-
466	TeO₂	Tellurium Dioxide	teo2
467	CS₂H⁺	Carbon disulfide, protonated	cs2h+
468	HNCO	Isocyanic acid	hnco
469	HOCN	cyanic acid	hocn
470	HCO₂^-	formate anion	hco2-
471	HNNO	nitrosoazane	hnno
472	HCOO	formate neutral radical	hcoo
473	HOCO⁺	Hydrocarboxyl cation	hoco+
474	HNO₂	Nitrous acid	hno2
475	HNO₂⁺	nitrous acid cation	hno2+
476	CH₂CO⁺	Ketene cation	ch2co+
477	HCCOH	ethynol	hccoh
478	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
479	CH₂O₂	Dioxirane	diox
480	H₂O₃	Hydrogen trioxide	h2o3
481	NaOCH₃	Sodium methoxide	naoch3
482	CH₂CHO	Vinyloxy radical	ch2cho
483	CH₃CO	Acetyl radical	ch3co
484	CH₃CO^-	Acetyl anion	ch3co-
485	CH₃CO⁺	acetyl cation	ch3co+
486	CHONH₂	formamide	formamide
487	CH₂OOH	CH2OOH radical	ch2ooh
488	CH₃OO	methylperoxy radical	ch3oo
489	CH₃OO^-	methylperoxy anion	ch3oo-
490	CH₃OO⁺	methylperoxy cation	ch3oo+
491	CH₂CHOH	ethenol	ch2choh
492	H₂CONH₂⁺	protonated formamide	h2conh2+
493	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
494	CH₂(OH)₂	methanediol	ch2o2h2
495	CH₃OOH	Methyl peroxide	ch3ooh
496	H₂OH₂CO	water formaldehyde dimer	h2oh2co
497	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
498	CH₃CH₂O	Ethoxy radical	ethoxy
499	CH₃OCH₂	methoxymethyl radical	ch3och2
500	CH₃OHH₂O	methanol water dimer	ch3ohh2o
501	H₂OCH₃OH	water methanol dimer	h2och3oh
502	ZnF₂	Zinc difluoride	znf2
503	FCN	Cyanogen fluoride	fcn
504	ClCN	chlorocyanogen	clcn
505	ICN	Cyanogen iodide	icn
506	BeF₂	Beryllium fluoride	bef2
507	MgF₂	Magnesium fluoride	mgf2
508	BeCl₂	Beryllium chloride	becl2
509	MgCl₂	Magnesium dichloride	mgcl2
510	CaCl₂	Calcium Chloride	cacl2
511	ZnCl₂	Zinc dichloride	zncl2
512	CaF₂	Calcium difluoride	caf2
513	BrNO	Nitrosyl bromide	brno
514	INO	Nitrosyl iodide	ino
515	CF₂^-	Difluoromethylene anion	cf2-
516	CF₂⁺	Difluoromethylene cation	cf2+
517	CCl₂	dichloromethylene	ccl2
518	CCl₂^-	dichloromethylene anion	ccl2-
519	CCl₂⁺	dichloromethylene cation	ccl2+
520	SiCl₂	Dichlorosilylene	sicl2
521	GeF₂	Germanium difluoride	gef2
522	FOO	Dioxygen monofluoride radical	foo
523	ClOO	chloroperoxy radical	cloo
524	ClOO⁺	chloroperoxy cation	cloo+
525	OClO⁺	Chlorine dioxide cation	oclo+
526	ClS₂	Sulfur chloride	cls2
527	NF₂	Difluoroamino radical	nf2
528	NF₂⁺	Difluoroamino cation	nf2+
529	F₂O	Difluorine monoxide	f2o
530	SF₂^-	sulfur difluoride anion	sf2-
531	SF₂⁺	sulfur difluoride cation	sf2+
532	Cl₂O	Dichlorine monoxide	cl2o
533	SCl₂	Sulfur dichloride	scl2
534	BrOCl	Bromine hypochlorite	brocl
535	BrOBr	Bromine oxide	brobr
536	F₃^-	trifluoride anion	f3-
537	Cl₃^-	trichloride anion	cl3-
538	I₃^-	triiodide	i3-
539	HCCF⁺	fluoroacetylene cation	hccf+
540	HFCO	formyl fluoride	hfco
541	COHCl	Formyl chloride	cohcl
542	COHBr	Formyl bromide	cohbr
543	BHF₂	Difluoroborane	bhf2
544	BHCl₂	Borane, dichloro-	bhcl2
545	HOClO	Chlorous acid	hoclo
546	CH₂FCl	fluorochloromethane	ch2fcl
547	CH₂FI	fluoroiodomethane	ch2fi
548	CH₂ClI	chloroiodomethane	ch2cli
549	CH₂BrI	bromoiodomethane	ch2bri
550	CH₂I₂	Diiodomethane	ch2i2
551	CH₂CHF⁺	fluoroethene cation	ch2chf+
552	C₂H₃Cl	Ethene, chloro-	ch2chcl
553	C₂H₃Br	vinyl bromide	c2h3br
554	C₂H₃I	Vinyl iodide	c2h3i
555	CH₃OCl	methyl hypochlorite	ch3ocl
556	C₂H₅F	fluoroethane	c2h5f
557	CH₃CH₂Cl	Ethyl chloride	c2h5cl
558	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
559	C₂H₅I	Ethyl iodide	c2h5i
560	KrF₂	Krypton difluoride	krf2
561	XeF₂	Xenon difluoride	xef2
562	C₄⁺	Carbon tetramer cation	c4+
563	C₂H₃CCH	1-Buten-3-yne	c2h3cch
564	C₄H₄	cyclobutadiene	cbd
565	H₂CCCCH₂	Butatriene	h2cccch2
566	C₄H₆	Cyclobutene	c822355
567	C₄H₆	Methylenecyclopropane	c6142730
568	CH₂CCHCH₃	1,2-Butadiene	butad12
569	CH₂CHCHCH₂	1,3-Butadiene	c106990
570	CH₃CCCH₃	2-Butyne	c503173
571	CH₃CHCHCH₂	methylallyl radical	c4h7
572	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
573	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
574	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
575	B(CH₃)₃	trimethylborane	bme3
576	Al(CH₃)₃	trimethyl aluminum	tma
577	C(CH₃)₃	Tert-butyl radical	tbutyl
578	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
579	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
580	CH₃CH(CH₃)CH₃	Isobutane	isobutane
581	SiH(CH₃)₃	trimethylsilane	trimsi
582	C₂N₂⁺	Cyanogen cation	c2n2+
583	P₄	Phosphorus tetramer	p4
584	HCCCN	Cyanoacetylene	hcccn
585	C₃H₃N	acrylonitrile	ch2chcn
586	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
587	CH₅N₃	Guanidine	guanidine
588	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
589	CH₆N₃⁺	guanidinium	ch6n3+
590	C₃H₇N	Cyclopropylamine	cpram
591	C₃H₇N	Azetidine	azet
592	C₂H₈N₂	Ethylenediamine	ethdiam
593	CH₃NHNHCH₃	dimethyl hydrazine	dmh
594	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
595	N(CH₃)₃	Trimethylamine	trimeam
596	As(CH₃)₃	trimethyl arsine	tmas
597	Li₂O₂	dilithium dioxide	li2o2
598	Na₂O₂	disodium dioxide	na2o2
599	B₂O₂	Diboron dioxide	b2o2
600	CO₃	Carbon trioxide	co3
601	CO₃^--	carbonate	co3--
602	NO₃	Nitrogen trioxide	no3
603	NO₃⁺	nitrogen trioxide cation	no3+
604	SO₃^-	Sulfur trioxide anion	so3-
605	SO₃⁺	Sulfur trioxide cation	so3+
606	SeO₃	selenium trioxide	seo3
607	TeO₃	Tellurium trioxide	teo3
608	HCO₃^-	bicarbonate anion	hco3-
609	HSO₃	Hydroxysulfonyl radical	hso3
610	C₂H₂CO	cyclopropenone	c2h2co
611	HCCCHO	2-propynal	hcccho
612	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
613	H₂CO₃	Carbonic acid	h2co3
614	H₂CS₃	thiocarbonic acid	h2cs3
615	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
616	CH₃COO^-	acetate anion	ch3coo-
617	CH₃ONO	Methyl nitrite	ch3ono
618	H₃BO₃	Boric acid	h3bo3
619	H₃CO₃⁺	carbonic acid, protonated	h3co3+
620	C₃H₄O	2-Propyn-1-ol	c107197
621	C₃H₄O	allenol	c9000071
622	C₃H₄O	Cyclopropanone	cpone
623	C₃H₄O	Methylketene	c6004440
624	NH₂CONH₂⁺	Urea cation	urea+
625	NH₂CSNH₂	Thiourea	thiourea
626	C₂H₄O₂	1,3-dioxetane	c2h4o2
627	CH₃COOH	Acetic acid	ch3cooh
628	CH₃OCHO	methyl formate	ch3ocho
629	CHOCH₂OH	hydroxy acetaldehyde	haa
630	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
631	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
632	HCOOHH₂O	Formic acid water dimer	hcoohh2o
633	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
634	CH₃CONH₂	Acetamide	acetamide
635	C₂H₅OO	ethylperoxy radical	c2h5oo
636	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
637	C₃H₆O	Propylene oxide	prox
638	CH₃COCH₃^-	acetone anion	ch3coch3-
639	C₃H₆S	Thietane	thietane
640	C₃H₆S	Thiirane, methyl-	methiirane
641	CH₃CSCH₃	Thioacetone	ch3csch3
642	C₂H₆O₂	1,2-Ethanediol	ethdiol
643	CH₃OOCH₃	dimethylperoxide	dmp
644	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
645	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
646	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
647	HOCH₂CH₂NH₂	monoethanolamine	mea
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- anion	bf3-
667	AlF₂Cl	Aluminum chloride difluoride	alclf2
668	AlFCl₂	Aluminum dichloride fluoride	alcl2f
669	AlCl₃	Aluminum trichloride	alcl3
670	BBr₃	Boron tribromide	bbr3
671	AlBr₃	Aluminum Bromide	albr3
672	ClO₃	Chlorine trioxide	clo3
673	ClO₃^-	chlorate anion	clo3-
674	BrO₃^-	Bromate anion	bro3-
675	CF₃	Trifluoromethyl radical	cf3
676	CCl₃	Trichloromethyl radical	ccl3
677	CCl₃^-	Trichloromethyl anion	ccl3-
678	CCl₃⁺	Trichloromethyl cation	ccl3+
679	SiCl₃	trichlorosilyl radical	sicl3
680	SiCl₃⁺	trichlorosilyl cation	sicl3+
681	FOOF	Perfluoroperoxide	foof
682	F₂SO	Thionyl Fluoride	f2so
683	FSSF	Difluorodisulfane	fssf
684	S₂F₂	Thio-thionyl fluoride	s2f2
685	SOCl₂	thionyl chloride	socl2
686	SeOCl₂	selenium oxychloride	seocl2
687	NF₃^-	Nitrogen trifluoride anion	nf3-
688	NF₃⁺	Nitrogen trifluoride cation	nf3+
689	PF₃	Phosphorus trifluoride	pf3
690	AsF₃	Arsenic trifluoride	asf3
691	PCl₃	Phosphorus trichloride	pcl3
692	SbF₃	Antimony Trifluoride	sbf3
693	SbCl₃	Antimony Trichloride	sbcl3
694	PBr₃	Phosphorus tribromide	pbr3
695	AsBr₃	Arsenic tribromide	asbr3
696	NI₃	Nitrogen triiodide	ni3
697	PI₃	Phosphorus triiodide	pi3
698	ClSSCl	Disulfur dichloride	s2cl2
699	SF₃	Sulfur trifluoride	sf3
700	BrF₃	Bromine trifluoride	brf3
701	IF₃	iodone trifluoride	if3
702	CHF₂Cl	difluorochloromethane	chf2cl
703	CHFCl₂	fluorodichloromethane	chfcl2
704	CDCl₃	trichloromethane-d	cdcl3
705	SiHCl₃	Trichlorosilane	sihcl3
706	CHF₂I	difluoroiodomethane	chf2i
707	CHFClI	fluorochloroiodomethane	chfcli
708	CHCl₂I	dichloroiodomethane	chcl2i
709	CHClBr₂	Methane, dibromochloro-	chclbr2
710	CHBr₃	bromoform	chbr3
711	CHI₃	Iodoform	chi3
712	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
713	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
714	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
715	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
716	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
717	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
718	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
719	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
720	CH₃COF	Acetyl fluoride	ch3cof
721	CH₂ClCHO	chloroacetaldehyde	ch2clcho
722	CH₃COCl	Acetyl Chloride	ch3cocl
723	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
724	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
725	CH₂CFCH₃	2-fluoropropene	2fpro
726	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
727	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
728	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
729	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
730	CH₃CH₂CH₂Br	n-propyl bromide	prbr
731	CH₃CHBrCH₃	i-propyl bromide	iprbr
732	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
733	C₅H₅	cyclopentadienyl radical	c5h5
734	C₅H₅^-	cylopentadienyl anion	c5h5-
735	C₅H₆	1,3-Cyclopentadiene	c542927
736	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
737	C₅H₆	3-Penten-1-yne, (E)-	c2004695
738	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
739	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
740	C₅H₆	Cyclopropylacetylene	c6746947
741	C₅H₇	1,3-pentadienyl radical	pdyl
742	C₅H₇	cyclopentenyl radical	cpyl
743	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
744	C₅H₈	1,2-Pentadiene	c591957
745	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
746	C₅H₈	1,3-Pentadiene, (E)-	c2004708
747	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
748	C₅H₈	1,4-Pentadiene	c591935
749	C₅H₈	1-pentyne	a1pentyne
750	C₅H₈	2,3-Pentadiene	c591968
751	C₅H₈	Cyclobutane, methylene-	c1120565
752	C₅H₈	Cyclopentene	c142290
753	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
754	C₅H₁₀	1-Butene, 2-methyl-	c563462
755	C₅H₁₀	2-Butene, 2-methyl-	c513359
756	C₅H₁₀	2-Pentene, (E)-	c646048
757	C₅H₁₀	2-Pentene, (Z)-	c627203
758	C₅H₁₀	Cyclopentane	c287923
759	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
760	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
761	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
762	C₅H₁₂	Butane, 2-methyl-	buta2
763	C₅H₁₂	Pentane	pentane
764	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
765	Si(CH₃)₄	tetramethylsilane	tms
766	N₂O₃	Dinitrogen trioxide	n2o3
767	C₃H₂N₂	Malononitrile	c3h2n2
768	C₃H₃N₂	imidazolyl radical	im
769	C₃H₃N₂^-	imidizolyl anion	im-
770	C₂H₃N₃	1H-1,2,4-Triazole	c288880
771	C₄H₄N	pyrrolide radical	c4h4n
772	C₄H₄N^-	pyrrolide anion	c4h4n-
773	C₃H₄N₂	1H-Pyrazole	1hpyraz
774	C₄H₅N	(E)-2-Butenenitrile	c627269
775	C₄H₅N	(Z)-2-Butenenitrile	c1190767
776	C₄H₅N	2H-pyrrole	pyrrole2
777	C₄H₅N	3H-pyrrole	pyrrole3
778	C₄H₅N	Cyclopropanecarbonitrile	c5500210
779	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
780	C₃H₆N₂	3-Aminopropionitrile	c151188
781	C₅H₈	Bicyclo[2.1.0]pentane	c185944
782	C₅H₈	Spiropentane	c157404
783	C₄H₉N	Cyclobutylamine	cbam
784	C₄H₉N	Pyrrolidine	pyrrolidine
785	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
786	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
787	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
788	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
789	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
790	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
791	C₃O₂⁺	Carbon suboxide cation	c3o2+
792	CaCO₃	Calcium Carbonate	caco3
793	ONONO	Nitrosyl nitrite	onono
794	PO₄^---	phosphate	po4---
795	SO₄^--	sulfate	so4--
796	HOONO₂	peroxy nitric acid	hoono2
797	HSO₄^-	bisulfate anion	hso4-
798	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
799	C₃H₂O₂	Propiolic acid	c3h2o2
800	CHOCOOH	oxo acetic acid	oaa
801	H₂SO₄	Sulfuric acid	h2so4
802	H₂SeO₄	Selenic acid	h2seo4
803	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
804	CH₃NO₃	Methyl nitrate	ch3no3
805	H₃PO₄	Phosphoric Acid	h3po4
806	C₄H₄O⁺	Furan cation	furan+
807	C₄H₄S	Thiophene	furans
808	C₃H₄O₂	β–Propiolactone	beta
809	C₃H₄O₂	2-Propenoic acid	propenoic2
810	C₃H₄O₂	Methyl glyoxal	megly
811	C₃H₄O₂	propanedial	propanedial
812	C₃H₄O₂	propenalol	propenalol
813	HOCHCCHOH	allenediol	aldiol
814	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
815	C₂H₄O₃	trioxolane124	triox
816	HOCH₂COOH	Hydroxyacetic acid	hac
817	CH₂CHCONH₂	Acrylamide	c79061
818	CH₅N₃S	Hydrazinecarbothioamide	c79196
819	H₂NCH₂COOH	Glycine	glycine
820	C₄H₆O	cis-2-butenal	butenal2c
821	C₄H₆O	Cyclobutanone	cbutone
822	C₄H₆O	Furan, 2,3-dihydro-	furan23h
823	C₄H₆O	Furan, 2,5-dihydro-	furan25h
824	CH₂CHOCHCH₂	Vinyl ether	vinylether
825	CHOCHCHCH₃	2-Butenal	butenal2
826	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
827	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
828	C₂H₆N₂O	Urea, methyl-	c598505
829	C₃H₆O₂	1,3-Dioxolane	dioxolane
830	CH₃CH₂COOH	Propanoic Acid	propanoic
831	CH₃COOCH₃	methyl acetate	aame
832	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
833	C₃H₇NO	dimethylformamide	dmf
834	C₃H₇NO	Propanamide	propanam
835	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
836	C₄H₈O	Cyclobutanol	c2919235
837	C₄H₈O	Furan, tetrahydro-	thf
838	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
839	CH₃COCH₂CH₃	2-Butanone	buta2one
840	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
841	CHOCH₂CH₂CH₃	Butanal	butanal
842	C₃H₈O₂	1,3-Propanediol	c504632
843	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
844	C₃H₈O₂	Methane, dimethoxy-	c109875
845	C₃H₈O₂	Propylene glycol	c57556
846	C₃H₈S₂	1,3-Propanedithiol	c109808
847	C₄H₁₀O	1-Butanol	butanol1
848	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
849	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
850	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
851	C₄H₁₀O	Propane, 2-methoxy-	c598538
852	C₄H₁₀O⁺	1-Butanol cation	butanol1+
853	C₂H₅SC₂H₅	Diethyl sulfide	etset
854	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
855	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
856	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
857	FNO₃	Fluorine nitrate	fno3
858	ClONO₂	Chlorine nitrate	clono2
859	TiCl₄	Titanium tetrachloride	ticl4
860	ClO₄^-	perchlorate anion	clo4-
861	BF₄^-	tetrafluoroboron anion	bf4-
862	ClFO₃	Perchloryl fluoride	clfo3
863	SO₂F₂	Sulfuryl fluoride	so2f2
864	SO₂Cl₂	Sulfuryl chloride	so2cl2
865	F₃NO	Nitrogen trifluoride oxide	f3no
866	F₃PO	Phosphoryl fluoride	pf3o
867	Cl₃PO	Phosphoryl chloride	pcl3o
868	CF₄	Carbon tetrafluoride	cf4
869	SiF₄	Silicon tetrafluoride	sif4
870	CFCl₃	Trichloromonofluoromethane	cfcl3
871	CCl₄⁺	Carbon tetrachloride cation	ccl4+
872	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
873	SiCl₄	Silane, tetrachloro-	sicl4
874	CF₃I	trifluoroiodomethane	cf3i
875	CBrCl₃	Methane, bromotrichloro-	cbrcl3
876	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
877	GeCl₄	Germanium Tetrachloride	gecl4
878	CCl₃I	trichloroiodomethane	ccl3i
879	CFClBrI	fluorochlorobromoiodomethane	cfclbri
880	CF₂I₂	difluorodiiodomethane	cf2i2
881	CCl₂I₂	dichlorodiiodomethane	ccl2i2
882	CBr₃I	tribromoiododmethane	cbr3i
883	CI₄	tetraiodomethane	ci4
884	SiI₄	silicon tetraiodide	sii4
885	C₂HF₃	Trifluoroethylene	c2hf3
886	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
887	CHClCCl₂	Trichloroethylene	chclccl2
888	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
889	HClO₄	perchloric acid	hclo4
890	HSO₃F	Fluorosulfonic acid	hso3f
891	CF₃OH	trifluoromethanol	cf3oh
892	CHClCCHCl	1,3-dichloroallene	chclcchcl
893	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
894	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
895	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
896	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
897	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
898	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
899	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
900	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
901	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
902	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
903	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
904	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
905	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
906	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
907	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
908	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
909	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
910	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
911	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
912	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
913	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
914	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
915	C₄H₉F	1-fluorobutane	butaf1
916	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
917	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
918	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
919	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
920	XeF₄	Xenon tetrafluoride	xef4
921	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
922	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
923	C₆H₄	Benzyne	benzyne
924	C₆H₅	phenyl	phenyl
925	C₆H₅^-	phenyl anion	phenyl-
926	C₆H₆	2,4-Hexadiyne	hexadiyne
927	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
928	C₆H₆	Trimethylenecycopropane	tmcp
929	C₆H₆⁺	Benzene cation	c6h6+
930	C₆H₈	(E)-hexa-1,3,5-triene	c821078
931	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
932	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
933	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
934	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
935	C₆H₈	3-Methylenecyclopentene	c930267
936	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
937	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
938	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
939	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
940	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
941	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
942	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
943	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
944	C₆H₁₀	1-Hexyne	hexyne1
945	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
946	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
947	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
948	C₆H₁₀	2-Hexyne	c764352
949	C₆H₁₀	cyclohexene	cyclohexene
950	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
951	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
952	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
953	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
954	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
955	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
956	C₆H₁₂	(E)-2-Hexene	e2hexene
957	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
958	C₆H₁₂	(E)-hex-3-ene	e3hexene
959	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
960	C₆H₁₂	(Z)-hex-2-ene	z2hexene
961	C₆H₁₂	(Z)-hex-3-ene	z3hexene
962	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
963	C₆H₁₂	3-methylenepentane	c760214
964	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
965	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
966	C₆H₁₂	Cyclohexane	cyclohexane
967	C₆H₁₂	Cyclopentane, methyl-	c96377
968	C₆H₁₂	Ethylcyclobutane	c4806615
969	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
970	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
971	C₆H₁₄	Hexane	hexane
972	C₆H₁₄	Pentane, 2-methyl-	penta2
973	C₆H₁₄	Pentane, 3-methyl-	penta3
974	C₄N₂	2-Butynedinitrile	c4n2
975	C₂H₂N₄	sym-tetrazine	ttz
976	C₃H₃N₃	1,3,5-Triazine	triazine135
977	CH₃N₅	5-Aminotetrazole	c4418615
978	C₄H₄N₂	1,3-Diazine	diazine13
979	C₄H₄N₂	Pyrazine	pyrazine
980	C₄H₄N₂	Pyridazine	pyridazine
981	C₄H₄N₂	Succinonitrile	c110612
982	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
983	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
984	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
985	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
986	C₅H₅N	E-2,4-pentadienenitrile	bdcn
987	C₅H₅N	Pyridine	pyridine
988	B₃N₃H₆	borazine	borazine
989	C₆H₆	Fulvene	fulvene
990	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
991	C₅H₇N	(E)-2-Pentenenitrile	c26294984
992	C₅H₇N	(E)-3-Pentenenitrile	c16529661
993	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
994	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
995	C₅H₇N	Cyclobutanecarbonitrile	c4426113
996	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
997	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
998	C₅H₉N	Pentanenitrile	c110598
999	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1000	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1001	C₅H₁₁N	Cyclopentanamine	cypentam
1002	C₅H₁₁N	Piperidine	piper
1003	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1004	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1005	Li₂CO₃	Lithium Carbonate	li2co3
1006	Na₂CO₃	Sodium Carbonate	na2co3
1007	C₂O₄^--	oxalate anion	c2o4
1008	C₂H₃NO₃	Oxamic acid	oxamic
1009	C₄H₄O₂	2(5H)-Furanone	furanone
1010	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1011	C₂H₄N₂O₂	Oxalamide	oxalamide
1012	C₂H₄CO₃	Ethylene carbonate	etco3
1013	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1014	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1015	C₄H₅NO	3-Methylisoxazole	isox3m
1016	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1017	C₄H₅NS	4-Methylthiazole	c693958
1018	C₅H₆O	2-methylfuran	furan2m
1019	C₅H₆O	3-Methylfuran	furan3m
1020	C₅H₆S	Thiophene, 2-methyl-	c554143
1021	C₅H₆S	Thiophene, 3-methyl-	c616444
1022	C₄H₆O₂	2,3-Butanedione	c431038
1023	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1024	C₄H₆O₂	Crotonic Acid	crot
1025	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1026	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1027	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1028	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1029	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1030	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1031	C₄H₆OS	Vinyl sulfoxide	c1115157
1032	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1033	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1034	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1035	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1036	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1037	C₄H₇NO	2-Pyrrolidinone	c616455
1038	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1039	C₄H₇NO	Methacrylamide	c79390
1040	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1041	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1042	C₃H₇ONO	Propyl nitrite	prono
1043	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1044	CH₃CH(NH₂)COOH	Alanine	alanine
1045	CH₃NHCH₂COOH	Sarcosine	sarcosine
1046	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1047	NH₂COOC₂H₅	Urethane	urethane
1048	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1049	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1050	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1051	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1052	C₄H₈O₂	1,3-Dioxane	dioxan13
1053	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1054	C₄H₈O₂	1,4-Dioxane	dioxan14
1055	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1056	C₄H₈OS	s-Ethyl thioacetate	c625605
1057	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1058	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1059	C₄H₉NO	Butanamide	c541355
1060	C₄H₉NO	Propanamide, 2-methyl-	c563837
1061	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1062	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1063	C₅H₁₀O	2-Pentanone	mpk
1064	C₅H₁₀O	Cyclopentanol	c96413
1065	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1066	C₅H₁₀O	Pentanal	pal
1067	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1068	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1069	C₅H₁₀S	Cyclopentanethiol	c1679078
1070	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1071	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1072	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1073	C₄H₁₀O₂	1,3-Butanediol	budiol13
1074	C₄H₁₀O₂	1,4-Butanediol	budiol14
1075	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1076	C₄H₁₀OS	Diethyl sulfoxide	c70291
1077	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1078	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1079	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1080	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1081	C₅H₁₂O	1-Pentanol	pentanol1
1082	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1083	C₅H₁₂O	2-Pentanol	peol2
1084	C₅H₁₂O	3-Pentanol	pentan3ol
1085	C₅H₁₂O	Butane, 1-methoxy-	meobu
1086	C₅H₁₂O	Propane, 1-ethoxy-	proet
1087	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1088	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1089	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1090	C₅H₁₂S	1-Pentanethiol	c110667
1091	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1092	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1093	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1094	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1095	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1096	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1097	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1098	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1099	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1100	B₂F₄	Diboron tetrafluoride	b2f4
1101	C₂F₄	Tetrafluoroethylene	c2f4
1102	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1103	C₂FCl₃	fluorotrichloroethene	c2fcl3
1104	C₂Cl₄	Tetrachloroethylene	c2cl4
1105	AsF₅	Arsenic pentafluoride	asf5
1106	PCl₅	Phosphorus pentachloride	pcl5
1107	SF₅	Sulfur pentafluoride	sf5
1108	SbCl₅	Antimony pentachloride	sbcl5
1109	BrF₅	bromine pentafluoride	brf5
1110	ClF₅	chlorinepentafluoride	clf5
1111	IF₅	pentafluoroiodine	if5
1112	CF₃CHO	trifluoroacetaldehyde	cf3cho
1113	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1114	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1115	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1116	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1117	CF₃COOH	trifluoroacetic acid	cf3cooh
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	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1167	SF₅Cl	sulfur chloropentafluoride	sf5cl
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	C₈H₁₆	cyclooctane	cyclooct
1185	C₈H₁₈	Octane	c8h18
1186	C₆H₅CN	phenyl cyanide	phcn
1187	C₆H₁₂N₂	Triethylenediamine	ted
1188	C₄O₄^--	squarate dianion	c4o4--
1189	S₈	Octasulfur	s8
1190	C₆H₄O₂	parabenzoquinone	pbq
1191	C₄H₄N₂O₂	Uracil	uracil
1192	C₆H₅OCH₃	Anisole	anisole
1193	C₆H₁₂O₂	Methyl pivalate	c598981
1194	C₆H₁₂O₂	Hexanoic acid	hexa
1195	C₄F₄	tetrafluorcyclobutadiene	c4f4
1196	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
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	C(CN)₄	tetracyanomethane	c5n4
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	C₁₀H₁₆	adamantane	adamantane
1218	C₆N₄	Tetracyanoethylene	tcne
1219	C₆N₄^-	tetracyanoethylene anion	tcne-
1220	C₄F₆	perfluorobutadiene	c4f6
1221	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1222	C₃F₈	perfluoropropane	c3f8
1223	Fe(CO)₅	Iron pentacarbonyl	ipc
1224	Fe(C₅H₅)₂	ferrocene	fecp2
1225	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1226	C₁₂H₈	Acenaphthylene	acenaph
1227	C₁₂H₁₀	biphenyl	biphenyl
1228	C₁₂H₁₀	Heptalene	heptalene
1229	C₆F₆	hexafluorobenzene	c6f6
1230	C₁₄H₁₀	Anthracene	anth
1231	C₁₄H₁₀	Phenanthrene	phenanthrene
1232	C₁₂H₁₀N₂	azobenzene	azobenzene
1233	C₁₆H₁₀	Pyrene	pyrene
1234	C₁₈H₁₂	Tetracene	tetracene
1235	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