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

List of which calculations are completed at B2PLYP=FULL /STO-3G

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 cation	²S	K_h
7	HeH⁺	Helium hydride cation	¹Σ	C_∞v
8	Li^-	Lithium atom anion	¹S	K_h
9	LiH⁺	lithium hydride cation	²Σ	C_∞v
10	KH	Potassium hydride	¹Σ	C_∞v
11	BeH	beryllium monohydride	²Σ	C_∞v
12	MgH	magnesium monohydride	²Σ	C_∞v
13	TiH	Titanium monohydride	⁴Φ	C_∞v
14	ZnH⁺	Zinc, protonated
15	BeH₂⁺	Beryllium dihydride cation
16	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
17	Al	Aluminum atom	²P	K_h
18	Al^-	Aluminum atom anion	³P	K_h
19	Al⁺	Aluminum atom cation	¹S	K_h
20	Sc	Scandium atom	²D	K_h
21	Sc⁺	Scandium cation	³D	K_h
22	Ga	Gallium atom	²P
23	Ga^-	Gallium atom anion	³P	O_h
24	Ga⁺	Gallium atom cation	¹S
25	BH	Boron monohydride	¹Σ	C_∞v
26	BH	Boron monohydride	³Π	C_∞v
27	ScH	Scandium monohydride	¹Σ	C_∞v
28	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
29	GaH	Gallium monohydride	¹Σ	C_∞v
30	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
31	BH₃⁺	boron trihydride cation	²B₂	C_2v
32	BH₃⁺	boron trihydride cation		C_2v
33	AlH₃	aluminum trihydride	¹A₁^'	D_3h
34	AlH₃^-	aluminum trihydride anion		C_3v
35	ScH₃	Scandium trihydride	¹A₁^'	D_3h
36	ScH₃	Scandium trihydride	¹A₁	C_3v
37	BH₄	borohydride	²B₂	C_2v
38	BH₄^-	borohydride anion	¹A₁	T_d
39	C	Carbon atom	³P₀	K_h
40	C^-	Carbon atom anion	²D	K_h
41	Si	Silicon atom	³P	K_h
42	Si	Silicon atom	¹S	K_h
43	Si^-	Silicon atom anion	⁴S	K_h
44	Ge	Germanium atom	³P	K_h
45	Ge^-	Germanium anion	⁴S	K_h
46	Ge⁺	Germanium cation	²P	K_h
47	Sn	Tin atom
48	Sn⁺	Tin cation
49	CH	Methylidyne	²Π_1/2	C_∞v
50	SiH	Silylidyne	²Π	C_∞v
51	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
52	GeH	germylidene	²Π	C_∞v
53	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
54	CH₂	Methylene	³B₁	C_2v
55	CH₂	Methylene	³Σ_G	D_∞h
56	CH₂	Methylene	¹A₁	C_2v
57	CH₂^-	methylene anion	²B₁	C_2v
58	CH₂⁺	methylene cation	²A₁	C_2v
59	CH₂⁺	methylene cation	²Π	D_∞h
60	GeH₂	germylene	¹A₁	C_2v
61	CH₃	Methyl radical	²A₁	D_3h
62	CH₃^-	methyl anion	¹A₁	C_3v
63	CH₃⁺	methyl cation	¹A₁^'	D_3h
64	SiH₃	Silyl radical	²A₁	C_3v
65	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
66	GeH₃	Germyl radical	²A₁	C_3v
67	GeH₃⁺	germyl cation	¹A₁^'	D_3h
68	CH₄	Methane	¹A₁	T_d
69	CH₄^-	Methane anion	²A₁	T_d
70	CH₄^-	Methane anion	²A₁	C_3v
71	SiH₂D₂	silane-d2
72	SiH₄	Silane	¹A₁	T_d
73	GeH₄	Germane	¹A₁	T_d
74	SnH₄	Stannane
75	SiH₅⁺	Silane, protonated
76	N	Nitrogen atom	⁴S	K_h
77	P	Phosphorus atom	⁴S	K_h
78	V	Vanadium atom	⁴F	K_h
79	V⁺	Vanadium atom cation	⁵D	K_h
80	As	Arsenic atomic	⁴S	K_h
81	As^-	Arsenic anion	³P	K_h
82	As⁺	Arsenic cation	³P	K_h
83	Sb	Antimony atom
84	PH	phosphorus monohydride	³Σ^-	C_∞v
85	AsH	Arsenic monohydride	³Σ	C_∞v
86	SbH	Antimony monohydride
87	NH₂	Amino radical	²B₁	C_2v
88	NH₂⁺	Amino cation	³B₁	C_2v
89	NH₂⁺	Amino cation	¹A₁	C_2v
90	NH₃	Ammonia	¹A₁	C_3v
91	NH₃^-	Ammonia anion	²A₁	C_3v
92	NH₃⁺	ammonia cation	²A₂^"	D_3h
93	PH₃	Phosphine	¹A₁	C_3v
94	PH₃⁺	Phosphine cation	²A₁	C_3v
95	AsH₃	Arsine	¹A₁	C_3v
96	AsH₃⁺	Arsine cation	²A₁	C_3v
97	SbH₃	Stibine
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	Te	Tellurium atom
112	Te⁺	Tellurium atom cation
113	OH	Hydroxyl radical	²Π	C_∞v
114	OH^-	hydroxide anion	¹Σ	C_∞v
115	OH⁺	hydoxyl cation	³Σ	C_∞v
116	HS	Mercapto radical	²Π	C_∞v
117	HS^-	mercapto anion	¹Σ	C_∞v
118	HS⁺	sulfur monohydride cation	³Σ	C_∞v
119	CrH	Chromium hydride	⁶Σ	C_∞v
120	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
121	HSe	Selenium monohydride	²Π	C_∞v
122	HSe^-	selenium monohydride anion	¹Σ	C_∞v
123	HSe⁺	selenium monohydride cation	³Σ	C_∞v
124	TeH	Telluryl radical
125	H₂O	Water	¹A₁	C_2v
126	H₂O^-	water anion	²A₁	C_2v
127	H₂O^-	water anion	²A^'	C_s
128	H₂O⁺	water cation	²B₁	C_2v
129	HDO	Water-d1	¹A₁	C_2v
130	H₂S	Hydrogen sulfide	¹A₁	C_2v
131	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
132	H₂Se	Hydrogen selenide	¹A₁	C_2v
133	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
134	H₂Te	Hydrogen Telluride
135	H₃O⁺	hydronium cation	¹A₁	C_3v
136	H₃S⁺	Sulfonium cation	¹A₁	C_3v
137	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
138	F	Fluorine atom	²P	K_h
139	F^-	Fluorine atom anion	¹S	K_h
140	F⁺	Fluorine atom cation	³S	K_h
141	F⁺	Fluorine atom cation	¹D	K_h
142	Cl	Chlorine atom	²P	K_h
143	Cl^-	Chlorine atom anion	¹S	K_h
144	Cl⁺	Chlorine atom cation	³P	K_h
145	Cl⁺	Chlorine atom cation	¹D	K_h
146	Br	Bromine atom	²P	K_h
147	Br^-	Bromine atom anion	¹S	K_h
148	Br⁺	Bromine atom cation	³P	K_h
149	I^-	Iodine atom anion	¹S	K_h
150	I⁺	Iodine atom cation	³P	K_h
151	HF	Hydrogen fluoride	¹Σ	C_∞v
152	HF^-	hydrogen fluoride anion	²Σ	C_∞v
153	HF⁺	hydrogen fluoride cation	²Π	C_∞v
154	HCl	Hydrogen chloride	¹Σ	C_∞v
155	HCl^-	hydrogen chloride anion	²Σ	C_∞v
156	HCl⁺	hydrogen chloride cation	²Π	C_∞v
157	HBr	hydrogen bromide	¹Σ	C_∞v
158	HBr^-	hydrogen bromide anion	²Σ	C_∞v
159	HBr⁺	hydrogen bromide cation	²Π	C_∞v
160	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
161	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
162	Ne	Neon atom	¹S	K_h
163	Kr	Krypton atom	¹S	K_h
164	Kr⁺	Krypton cation	²P	K_h
165	Xe	Xenon atom	¹S	K_h
166	HeLi⁺	Helium Lithium cation
167	NeH	neon hydrogen	²Σ	C_∞v
168	ArH⁺	Argon hydride cation	¹Σ	C_∞v
169	KrH⁺	Protonated Krypton	¹Σ	C_∞v
170	XeH⁺	Xenon, protonated	¹Σ	C_∞v
171	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
172	NaLi	lithium sodium	¹Σ	C_∞v
173	Na₂	Sodium diatomic	¹Σ_g	D_∞h
174	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
175	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
176	NaK⁺	Sodium Potassium diatomic cation		1
177	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
178	BeMg	Beryllium Magnesium	¹Σ	C_∞v
179	LiB	Lithium boride	³Π	C_∞v
180	LiAl	Lithium Aluminum
181	NaAl	Sodium aluminum	¹Σ	C_∞v
182	BeB	Beryllium monoboride	²Π	C_∞v
183	B₂	Boron diatomic	³Σ_g	D_∞h
184	B₂	Boron diatomic	¹Σ_g	D_∞h
185	B₂	Boron diatomic	⁵Σ_u	D_∞h
186	B₂⁺	Boron diatomic cation	²Π	D_∞h
187	BAl	Boron Aluminum	³Σ	C_∞v
188	BGa	Boron Gallium	³Σ	C_∞v
189	AlGa	Aluminum Gallium	³Σ	C_∞v
190	AlGa	Aluminum Gallium	¹Σ	C_∞v
191	Ga₂	Gallium diatomic	³P_iu
192	HBBH	Diborane(2)	³Σ_G	D_∞h
193	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
194	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
195	B₂H₆	Diborane	¹A_g	D_2h
196	B₂H₆⁺	Diborane cation
197	Al₂H₆	dialane	¹A_G	D_2h
198	Ga₂H₆	digallane	¹A_G	D_2h
199	BeC	Beryllium Carbide	³Σ^-	C_∞v
200	BeC	Beryllium Carbide
201	CaC	Calcium monocarbide
202	AlC	Aluminum carbide	⁴Σ	C_∞v
203	BSi	Boron silicide	⁴Σ	C_∞v
204	BSi	Boron silicide	²Σ	C_∞v
205	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
206	C₂	Carbon diatomic	³Σ_g^-
207	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
208	SiC	silicon monocarbide	³Σ	C_∞v
209	SiC	silicon monocarbide	¹Σ	C_∞v
210	GeC	Germanium monocarbide	¹Σ	C_∞v
211	SiGe	Silicon Germanium
212	C₂H	Ethynyl radical	²Σ	C_∞v
213	C₂H^-	Ethynyl anion	¹Σ	C_∞v
214	C₂H₂	Acetylene	¹Σ_g	D_∞h
215	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
216	C₂H₂⁺	acetylene cation
217	H₂CC^-	vinylidene anion
218	HCCH^-	acetylene anion
219	HCCH^-	acetylene anion
220	Si₂H₂	disilyne
221	Si₂H₂	disilyne
222	Si₂H₂	disilyne
223	Si₂H₂	disilyne
224	CH₃Li	methyl lithium	¹A₁	C_3v
225	CH₂BH	methyleneborane	¹A₁	C_2v
226	C₂H₃	vinyl	²A^'	C_s
227	C₂H₃^-	vinyl anion	¹A^'	C_s
228	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
229	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
230	C₂H₄	Ethylene	¹A_g	D_2h
231	C₂H₄^-	Ethylene anion	²A_g	C_2h
232	C₂H₄⁺	Ethylene cation	²B₃	D₂
233	Si₂H₄	Disilene
234	Si₂H₄	Disilene
235	Si₂H₄	Disilene
236	CH₃BH₂	methylborane	¹A^'	C_s
237	C₂H₅	Ethyl radical	²A^'	C_s
238	C₂H₆	Ethane	¹A_1g	D_3d
239	Si₂H₆	disilane	¹E_u	D_3d
240	LiN	Lithium Nitride	³Σ	C_∞v
241	LiP	Lithium monophosphide
242	LiP	Lithium monophosphide
243	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
244	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
245	MgN	Magnesium Nitride
246	MgN	Magnesium Nitride
247	BP	Boron monophosphide	³Π	C_∞v
248	BP	Boron monophosphide	¹Σ	C_∞v
249	AlP	Aluminum monophosphide	³Σ	C_∞v
250	AlP	Aluminum monophosphide	³Π	C_∞v
251	AlP	Aluminum monophosphide	¹Σ	C_∞v
252	GaP	Gallium monophosphide	³Σ	C_∞v
253	GaP	Gallium monophosphide	¹Σ	C_∞v
254	GaAs	Gallium arsenide	³Π
255	GaAs	Gallium arsenide	¹Σ
256	BN	boron nitride	³Π	C_∞v
257	BN	boron nitride	¹Σ	C_∞v
258	CN	Cyano radical	²Σ	C_∞v
259	CN^-	cyanide anion	¹Σ	C_∞v
260	SiP	Silicon monophosphide	²Π	C_∞v
261	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
262	N₂	Nitrogen diatomic
263	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
264	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
265	PN	Phosphorus mononitride	¹Σ	C_∞v
266	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
267	HCN	Hydrogen cyanide	¹Σ	C_∞v
268	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
269	HNC⁺	hydrogen isocyanide cation
270	HCP⁺	Phosphaethyne cation
271	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
272	LiNH₂	lithium amide
273	HBNH	Boranimine	¹Σ	C_∞v
274	H₂NN	Isodiazene
275	N₂H₂	(E)-diazene	¹A_g	C_2h
276	N₂H₂	(Z)-Diazene	¹A₁	C_2v
277	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
278	CH₂NH	Methanimine	¹A^'	C_s
279	CH₂NH⁺	Methanimine cation
280	CHNH₂	aminomethylene
281	CHNH₂⁺	Aminocarbene cation
282	CH₂PH	Phosphaethene	¹A^'	C_s
283	BH₂NH₂	Boranamine
284	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
285	N₂H₄	Hydrazine	¹A	C₂
286	N₂H₄⁺	hydrazine cation	²A_G	C_2h
287	CH₃NH₂	methyl amine	¹A^'	C_s
288	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
289	SiH₃NH₂	Silane, amino
290	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
291	BH₃PH₃	borane phosphine
292	BH₃NH₃	borane ammonia	¹A₁	C_3v
293	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
294	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
295	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
296	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
297	N₂H₇⁺	ammonia ammonium dimer
298	LiO	lithium oxide	²Σ	C_∞v
299	LiS	Lithium monosulfide	²Π	C_∞v
300	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
301	NaO	sodium monoxide	²Σ	C_∞v
302	KO	Potassium monoxide	²Σ	C_∞v
303	KO⁺	Potassium monoxide cation	³Σ	C_∞v
304	NaS	Sodium sulfide	²Π	C_∞v
305	LiSe	Lithium monoselenide
306	CaO	Calcium monoxide	¹Σ	C_∞v
307	CaS	Calcium sulfide	¹Σ	C_∞v
308	BO	boron monoxide	²Σ	C_∞v
309	ScO	Scandium monoxide	²Σ	C_∞v
310	GaO	Gallium monoxide	²Σ	C_∞v
311	GaS	Gallium monosulfide
312	CO	Carbon monoxide	¹Σ	C_∞v
313	CO^-	carbon monoxide anion	²Π	C_∞v
314	CO⁺	carbon monoxide cation	²Σ	C_∞v
315	SiO	Silicon monoxide	¹Σ	C_∞v
316	SiS	silicon monosulfide	¹Σ	C_∞v
317	TiO	Titanium monoxide	³Δ	C_∞v
318	CSe	Carbon monoselenide	¹Σ	C_∞v
319	GeO	Germanium monoxide	¹Σ	C_∞v
320	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
321	GeS	Germanium monosulfide	¹Σ	C_∞v
322	SiSe	Silicon Monoselenide
323	SiSe⁺	Silicon Monoselenide cation
324	GeSe	Germanium monoselenide
325	NO	Nitric oxide	²Π	C_∞v
326	NO^-	nitric oxide anion	³Σ	C_∞v
327	NO⁺	nitric oxide cation	¹Σ	C_∞v
328	NS	Mononitrogen monosulfide	²Π	C_∞v
329	PO	Phosphorus monoxide	²Π	C_∞v
330	PS	phosphorus sulfide	²Σ	C_∞v
331	VO	Vanadium monoxide	⁴Σ^-
332	NSe	Nitrogen monoselenide	²Π	C_∞v
333	AsS	Arsenic monosulfide	²Π	C_∞v
334	PSe	Phosphorus monoselenide	²Π	C_∞v
335	AsSe	Arsenic monoselenide	²Π	C_∞v
336	O₂	Oxygen diatomic	³Σ_g	D_∞h
337	O₂^-	oxygen diatomic anion	²Π	D_∞h
338	O₂^--	dioxygen dianion
339	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
340	SO	Sulfur monoxide	³Σ	C_∞v
341	SO	Sulfur monoxide	¹Σ	C_∞v
342	SO⁺	sulfur monoxide cation	²Π	C_∞v
343	S₂	Sulfur diatomic	³Σ_g	D_∞h
344	SeO	Selenium monoxide	³Σ	C_∞v
345	TeO	Tellurium monoxide
346	Se₂	Selenium diatomic	³Σ_g	D_∞h
347	Te₂	Tellurium diatomic
348	LiOH	lithium hydroxide	¹Σ	C_∞v
349	KOH	Potassium hydroxide	¹Σ	C_∞v
350	BeOH	beryllium monohydroxide	²A^'	C_s
351	BeOH	beryllium monohydroxide	²Σ	C_∞v
352	HBO	Boron hydride oxide	¹Σ	C_∞v
353	HBS	hydrogen boron sulfide	¹Σ	C_∞v
354	COH	Hydroxymethylidyne
355	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
356	HCO	Formyl radical	²A^'	C_s
357	HCO^-	formyl anion	¹A^'	C_s
358	HCO⁺	Formyl cation	¹Σ	C_∞v
359	HNO	Nitrosyl hydride	¹A^'	C_s
360	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
361	NOH	Hydroxyimidogen	³A^"	C_s
362	NOH⁺	O-protonated nitric oxide	²A^'	C_s
363	HO₂	Hydroperoxy radical	²A^"	C_s
364	HO₂⁺	Hydroperoxy cation	³A^"	C_s
365	HSO⁺	Sulfur Monoxide, S-protonated
366	SOH	Sulfur Hydroxide
367	SOH⁺	Sulfur Monoxide, protonated
368	H₂CO	Formaldehyde	¹A₁	C_2v
369	H₂CO^-	formaldehyde anion	²A^'	C_s
370	H₂CO^-	formaldehyde anion
371	H₂CO⁺	formaldehyde cation	²B₂	C_2v
372	H₂CS	Thioformaldehyde	¹A₁	C_2v
373	H₂CS^-	thioformaldehyde anion
374	H₂CS^-	thioformaldehyde anion
375	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
376	H₂CSe	Selenoformaldehyde
377	H₂NO	nitroxide	²B₁	C_2v
378	H₂NO	nitroxide	²A^'	C_s
379	H₂O₂	Hydrogen peroxide	¹A	C₂
380	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
381	H₂OO	water oxide
382	HOSH	hydrogen thioperoxide
383	H₂S₂	Disulfane	¹A	C₂
384	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
385	H₂Se₂	hydrogen diselenide
386	CH₂OH	Hydroxymethyl radical	²A	C₁
387	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
388	CH₃O^-	methoxy anion	¹A₁	C_3v
389	CH₃O⁺	Methoxy cation	³A₁	C_3v
390	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
391	NH₂OH	hydroxylamine	¹A^'	C_s
392	NH₂OH⁺	Hydroxylamine cation
393	NH₂SH	Thiohydroxylamine
394	NH₂SH	Thiohydroxylamine
395	NH₃S	sulfidoazane
396	CH₃OH	Methyl alcohol	¹A^'	C_s
397	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
398	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
399	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
400	CH₃SH	Methanethiol	¹A^'	C_s
401	CH₃SH⁺	Methanethiol cation	²A^"	C_s
402	SiH₃OH	silanol
403	NH₂OH₂⁺	protonated hydroxylamine
404	NH₃OH⁺	N-protonated hydroxylamine
405	H₂OH₂O	water dimer	¹A^'	C_s
406	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
407	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
408	LiF	lithium fluoride	¹Σ	C_∞v
409	LiCl	lithium chloride	¹Σ	C_∞v
410	NaF	sodium fluoride	¹Σ	C_∞v
411	NaF⁺	sodium fluoride cation	²Σ	C_∞v
412	NaCl	Sodium Chloride	¹Σ	C_∞v
413	LiBr	Lithium Bromide	¹Σ	C_∞v
414	LiI	Lithium Iodide
415	NaI	Sodium Iodide
416	LiF⁺	lithium fluoride cation	²Π	C_∞v
417	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
418	TiCl	Titanium Monochloride	⁴Σ	C_∞v
419	ZnF	Zinc monofluoride	²Σ	C_∞v
420	CaBr	Calcium monobromide
421	BF	Boron monofluoride	¹Σ	C_∞v
422	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
423	AlCl	Aluminum monochloride	¹Σ	C_∞v
424	ScF	Scandium monofluoride	¹Σ	C_∞v
425	GaF	Gallium monofluoride	¹Σ	C_∞v
426	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
427	AlBr	Aluminum monobromide
428	GaCl	Gallium monochloride	¹Σ_G	C_∞v
429	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
430	AlI	Aluminum monoiodide
431	GaBr	Gallium monobromide
432	CF	Fluoromethylidyne	²Π	C_∞v
433	SiF	silicon monofluoride	²Π	C_∞v
434	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
435	SiCl	Clorosilylidyne	²Π	C_∞v
436	CBr	Carbon monobromide	²Π	C_∞v
437	GeF	Germanium monofluoride	²Π	C_∞v
438	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
439	GeCl	Germanium monochloride	²Π	C_∞v
440	GeCl⁺	Germanium monochloride cation
441	SiBr	Silicon monobromide	²Π	C_∞v
442	SiBr⁺	Silicon monobromide cation
443	NCl	nitrogen monochloride	³Σ	C_∞v
444	AsF	Arsenic monofluoride	³Σ	C_∞v
445	AsCl	Arsenic monochloride	³Σ	C_∞v
446	PBr	Phosphorus monobromide
447	FO	Oxygen monofluoride	²Π	C_∞v
448	ClO	Monochlorine monoxide	²Π	C_∞v
449	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
450	SF	Monosulfur monofluoride	²Π	C_∞v
451	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
452	SCl	sulfur monochloride	²Π	C_∞v
453	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
454	BrO	Bromine monoxide	²Π	C_∞v
455	BrO⁺	Bromine monoxide cation
456	SeF	Selenium monofluoride	²Π	C_∞v
457	SBr	Sulfur monobromide radical
458	SBr⁺	Sulfur monobromide cation
459	SeCl	Selenium monochloride	²Π	C_∞v
460	IO	Iodine monoxide
461	SeBr	Selenium monobromide
462	BrCl	Bromine monochloride	¹Σ	C_∞v
463	F₂	Fluorine diatomic	¹Σ_g	D_∞h
464	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
465	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
466	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
467	ClF⁺	clorine monofluoride cation	²Π	C_∞v
468	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
469	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
470	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
471	BrF	Bromine monofluoride	¹Σ	C_∞v
472	Br₂	Bromine diatomic	¹Σ_g	D_∞h
473	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
474	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
475	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
476	HCF	Fluoromethylene	¹A^'	C_s
477	HCF	Fluoromethylene	³A^"	C_s
478	HSiF	fluorosilylene
479	HSiCl	Chlorosilylene
480	HSiBr	monobromosilylene
481	HOF	Hypofluorous acid	¹A^'	C_s
482	HOCl	hypochlorous acid	¹A^'	C_s
483	HOCl⁺	hypochlorous acid cation
484	HOBr	Hypobromous acid	¹A^'	C_s
485	HOI	Hypoiodous acid
486	F₂H⁺	Fluorine, protonated	¹A^'	C_s
487	ClFH⁺	Chlorine fluoride, F-protonated
488	FClH⁺	Chlorine fluoride, Cl-protonated
489	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
490	CH₂Br	bromomethyl radical
491	CH₂F	fluoromethyl radical	²A	C_s
492	CH₂F⁺	fluoromethyl cation
493	CH₂Cl⁺	chloromethyl cation
494	CH₂Cl	chloromethyl radical	²A^'	C_s
495	CH₂Cl	chloromethyl radical	²B₁	C_2v
496	NH₂Cl	chloramine	¹A^'	C_s
497	CH₃F⁺	methyl fluoride cation
498	CD₃F	methylfluoride-d3	¹A₁	C_3v
499	CH₃F	Methyl fluoride	¹A₁	C_3v
500	CH₃Cl	Methyl chloride	¹A₁	C_3v
501	CH₃Cl⁺	Methyl chloride cation
502	SiH₃F	monofluorosilane	¹A₁	C_3v
503	SiH₃Cl	chlorosilane	¹A₁	C₁
504	CH₃Br	methyl bromide	¹A₁	C_3v
505	GeH₃F	monofluorogermane
506	GeH₃Cl	monochlorogermane
507	SiH₃Br	bromosilane	¹A₁	C_3v
508	SiH₃I	Silyl Iodide
509	NH₃Cl⁺	protonated monochloroammonia
510	CH₃ClH⁺	methyl chloride, protonated
511	NH₄Cl	Ammonium chloride
512	LiNe⁺	Lithium Neon cation
513	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
514	Ar₂	Argon diatomic	¹S_g	D_∞h
515	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
516	Li₃	Lithium trimer	²B₂	C_2v
517	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
518	C₃	carbon trimer	¹Σ_g	D_∞h
519	C₃	carbon trimer	¹A₁	C_2v
520	SiC₂	Silicon dicarbide
521	C₃H₃	cyclopropenyl radical	²A^'	C_s
522	C₃H₄	cyclopropene	¹A₁	C_2v
523	CH₂CCH₂	allene	¹A₁	D_2d
524	CH₃CCH	propyne	¹A^'	C_3v
525	C₃H₅	Allyl radical	²A₂	C_2v
526	C₃H₅	Allyl radical	²A^"	C_s
527	C₃H₆	Cyclopropane	¹A₁^'	D_3h
528	CH₂CHCH₃	Propene	¹A^'	C_s
529	C₃H₇	n-Propyl radical	²A^"	C₁
530	C₃H₇⁺	cyclopropane, protonated
531	CH₃CHCH₃	Isopropyl radical	²A	C₂
532	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
533	C₃H₈	Propane	¹A₁	C_2v
534	Si₃H₈	trisilane
535	LiCN	lithium cyanide	¹Σ	C*V LiCN
536	LiCN	lithium cyanide	¹A^'	C_s
537	LiCN	lithium cyanide	¹Σ	C*V LiNC
538	NaCN	Sodium Cyanide	¹Σ	C_∞v
539	NaCN	Sodium Cyanide	¹A	C_s
540	NaCN	Sodium Cyanide	¹Σ	C_∞v
541	KCN	Potassium cyanide	¹Σ	C_∞v
542	KCN	Potassium cyanide	¹Σ	C_∞v
543	KCN	Potassium cyanide	¹A^'	C_s
544	ZnCN	Zinc monocyanide	²Σ	C_∞v
545	ZnNC	Zinc isocyanide	²Σ	C_∞v
546	AlCN	Aluminum monocyanide
547	AlNC	Aluminum isocyanide
548	CNN	Diazocarbene
549	N₃	azide radical	²Π_g	D_∞h
550	N₃⁺	azide cation	³Σ_g	D_∞h
551	N₃⁺	azide cation	³Σ	C_∞v
552	HCCN	cyanomethylene	³A^"	C_s
553	HCCN	cyanomethylene	³Σ	C_∞v
554	HCCN	cyanomethylene
555	HN₃	hydrogen azide	¹A^'	C_s
556	HN₃⁺	Hydrazoic acid cation
557	HNCNH	diiminomethane	¹A	C₂
558	NH₂CN	cyanamide	¹A₁	C_2v
559	HNNNH⁺	1,2-Triazadienium
560	NH₂NN⁺	hydrazoic acid, protonated
561	CH₃CN	Acetonitrile	¹A₁	C_3v
562	CH₃CN^-	acetonitrile anion	²E	C_3v
563	CH₃CN^-	acetonitrile anion	²A^'	C_s
564	CHNCH₂	2H-Azirine
565	CHNHCH	1H-Azirine
566	H₂CCNH	Ethenimine
567	H₂CNCH	methyleneaminomethylene
568	HCCNH₂	Ethynamine
569	HCNCH₂⁺	2H-Azirine cation
570	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
571	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
572	NH₂CNH⁺	cyanamide, cn protonated
573	NH₃CN⁺	cyanamide, amine protonated
574	CH₂CHNH	vinylazine	²A^"	CS cis
575	CH₂CHNH	vinylazine	²A^"	CS trans
576	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
577	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
578	CH₃CH₂NH₂	Ethylamine
579	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
580	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
581	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
582	Li₂O	dilithium oxide	¹Σ_g	D_∞h
583	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
584	Li₂S	dilithium sulfide	¹A₁	C_2v
585	Na₂O	disodium monoxide	¹Σ_g	Linear
586	Na₂O	disodium monoxide	¹A₁	C_2v
587	Na₂S	Sodium sulfide
588	Na₂S	Sodium sulfide
589	LiO₂	Lithium dioxide
590	NaO₂	Sodium superoxide
591	CCO	Dicarbon monoxide	³Σ	C_∞v
592	CCO	Dicarbon monoxide	¹Π	C_∞v
593	NCO	isocyanato radical	²Π	C_∞v
594	N₂O	Nitrous oxide	¹Σ	C_∞v
595	N₂O^-	Nitrous oxide anion	²A^'	C_s
596	CO₂	Carbon dioxide	¹Σ_g	D_∞h
597	OCS	Carbonyl sulfide	¹Σ	C_∞v
598	CS₂	Carbon disulfide	¹Σ_g	D_∞h
599	CS₂^-	Carbon disulfide anion	²A₁	C_2v
600	TiO₂	Titanium dioxide	¹A₁	C_2v
601	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
602	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
603	OCSe	Carbonyl selenide	¹Σ	C_∞v
604	SCSe	Carbon sulfide selenide
605	CSe₂	Carbon diselenide	¹A₁	D_∞h
606	SCTe	Carbon sulfide Telluride
607	NO₂	Nitrogen dioxide	²A₁	C_2v
608	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
609	NSO	sulfinyl amidogen
610	SNO	Nitrogen oxide sulfide
611	O₃	Ozone	¹A₁	C_s
612	SO₂	Sulfur dioxide	¹A₁	C_2v
613	SSO	Disulfur monoxide	¹A^'	C_s
614	S₃	Sulfur trimer	¹A₁	C_2v
615	S₃	Sulfur trimer
616	S₃⁺	Sulfur trimer cation	²B₂	C_2v
617	SeO₂	Selenium dioxide	¹A₁	C_2v
618	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
619	TeO₂	Tellurium Dioxide
620	HCCO	ketenyl radical	²Π	C_∞v
621	HCCO	ketenyl radical	²A^"	C_s
622	HCNO	fulminic acid	¹Σ	C_∞v
623	HCNO	fulminic acid	¹A^'	C_s
624	HNCS	Isothiocyanic acid
625	HSCN	thiocyanic acid	¹A^'	C_s
626	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
627	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
628	HOCO	Hydrocarboxyl radical	¹A^'	cis
629	HOCO	Hydrocarboxyl radical	¹A^'	trans
630	O₃H⁺	protonated ozone	¹A^'	C_s
631	O₃H⁺	protonated ozone
632	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
633	C₂H₂O	Oxirene	¹A₁	C_2v
634	CH₂CO	Ketene	¹A₁	C_2v
635	CH₂CS	Thioketene
636	Be(OH)₂	Beryllium hydroxide
637	Be(OH)₂	Beryllium hydroxide
638	Be(OH)₂	Beryllium hydroxide
639	NH₂NO	Nitrosamide	¹A	C₁
640	H₂COO	Dioxymethyl radical	²A^'	C_s
641	H₂COO⁺	dioxymethyl cation	²A^'	C_s
642	HCOOH	Formic acid	¹A^'	C_s
643	HCOOH	Formic acid
644	HSSSH	trisulfane	¹A^'	C_s
645	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
646	BH₃CO	Borane carbonyl	¹A₁	C_3v
647	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
648	CH₂COH⁺	ketene, protonated
649	CH₂NOH	formaldoxime	¹A^'	C_s
650	CH₃NO	nitrosomethane	¹A^'	C_s
651	CHONH₂	formamide	¹A^'	Planar
652	CHONH₂	formamide	¹A	Non-Planar
653	CNOH₃	1,2-oxaziridine	¹A	C₁
654	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
655	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
656	CHSNH₂	thioformamide
657	NHCHSH	Methanimidothioic acid
658	C₂H₄O	Ethylene oxide	¹A₁	C_2v
659	C₂H₄O⁺	ethylene oxide cation
660	CH₃CHO	Acetaldehyde	¹A^'	C_s
661	CH₃CHO⁺	acetaldehyde cation
662	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
663	C₂H₄S	Thiirane	¹A₁	C_2v
664	CH₂CHSH	Ethenethiol
665	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
666	NH₂CHOH⁺	Formamide, O-protonated
667	CH₃SSH	Hydrogen methyl disulfide
668	HSCH₂SH	Methanedithiol
669	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
670	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
671	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
672	NH₂CH₂OH	aminomethanol
673	CH₃CH₂OH	Ethanol	¹A^'	C_s
674	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
675	CH₃CH₂SH	ethanethiol	¹A^'	C_s
676	CH₃CH₂SH	ethanethiol	¹A	C₁
677	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
678	CH₃SCH₃⁺	dimethyl sulfide cation
679	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
680	CuF₂	Copper difluoride	²Π_g	D_∞h
681	CNF	iso cyanogen fluoride	¹Σ	C_∞v
682	BrCN	Cyanogen bromide	¹Σ	C_∞v
683	ICN	Cyanogen iodide	¹Σ	C_∞v
684	FBO	Boron monofluoride monoxide
685	BeBr₂	Beryllium bromide
686	CaBr₂	Calcium dibromide
687	FCO	Carbonyl fluoride	²A^'	C_s
688	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
689	ClCO	carbonyl monochloride	²A^'	C_s
690	BF₂	Boron difluoride radical	²A₁	C_2v
691	FNO	Nitrosyl fluoride	¹A^'	C_s
692	ClNO	Nitrosyl chloride	¹A^'	C_s
693	FNS	Thionitrosyl fluoride	¹A^'	C_s
694	FSN	Thiazyl fluoride	¹A^'	C_s
695	OPCl	Phosphorus oxychloride
696	INO	Nitrosyl iodide	¹A^'	C_s
697	CF₂	Difluoromethylene	¹A₁	D_∞h
698	CFCl	chlorofluoromethylene	¹A^'	C_s
699	SiF₂	Silicon difluoride	¹A₁	C_2v
700	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
701	GeCl₂	Germanium dichloride	¹A₁	C_2v
702	CBr₂	dibromomethylene	¹A₁	C_2v
703	CBr₂	dibromomethylene	³B₁	C_2v
704	FOO⁺	Fluorine dioxide cation
705	OClO	Chlorine dioxide	²B₁	D_∞h
706	OClO^-	Chlorine dioxide anion	¹A^'	C_s
707	ClSO	Sulfur chloride oxide	²A^"	C_s
708	BrOO	Bromine dioxide
709	OBrO	Bromine dioxide radical	²B₁	C_2v
710	PF₂	Phosphorus difluoride
711	PF₂⁺	Phosphorus difluoride cation
712	FClO	chlorosyl fluoride	¹A^'	C_s
713	ClOF	Chlorine hypofluorite	¹A^'	C_s
714	SF₂	sulfur difluoride	¹A₁	C_2v
715	SeF₂	Selenium difluoride
716	SeCl₂	Selenium Dichloride
717	SBr₂	Sulfur dibromide
718	SeBr₂	Selenium dibromide
719	Br₃^-	tribromide anion
720	I₃^-	triiodide
721	SFCl	Sulfur chloride fluoride
722	HCCF	Fluoroacetylene	¹Σ	C_∞v
723	HCCCl	Chloroacetylene	¹Σ	C_∞v
724	HCCBr	bromoacetylene	¹Σ	C_∞v
725	HFCO⁺	formyl fluoride cation	²A^'	C_s
726	CHCl₂	dichloromethyl radical	²B₁	C_2v
727	CHCl₂	dichloromethyl radical	²A^'	C_s
728	CHF₂	difluoromethyl radical	²A	C_s
729	CHF₂⁺	difluoromethyl cation
730	CHFCl	Chlorofluoromethyl radical
731	CHFCl⁺	Chlorofluoromethyl cation
732	CHCl₂⁺	dichloromethyl cation
733	CHBr₂	dibromomethyl radical
734	NHF₂	difluoramine
735	NHCl₂	dichloroamine
736	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
737	SiH₂F₂	difluorosilane
738	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
739	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
740	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
741	CH₂FI	fluoroiodomethane
742	CH₂Br₂	dibromomethane	¹A₁	C_2v
743	CH₂ClI	chloroiodomethane
744	CH₂BrI	bromoiodomethane
745	CH₂I₂	Diiodomethane
746	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
747	CH₃MgBr	Methyl Magnesium Bromide
748	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
749	C₂H₃I	Vinyl iodide
750	CH₂FOH	fluoromethanol
751	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
752	CHClCH₃	1-chloroethyl radical	²A	C₁
753	C₂H₅Br	Ethyl bromide	¹A^'	C_s
754	C₂H₅I	Ethyl iodide
755	XeF₂	Xenon difluoride
756	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
757	C₄	Carbon tetramer	³Σ_g	D_∞h
758	C₄	Carbon tetramer
759	C₄H₂	Diacetylene	¹Σ_g	D_∞h
760	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
761	C₄H₄	Tetrahedrane
762	C₄H₆	1-Methylcyclopropene	¹A	C₁
763	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
764	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
765	C₄H₈	methylcyclopropane	¹A^'	C_s
766	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
767	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
768	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
769	Li₃N	trilithium nitride	¹A^'	D_3h
770	Li₃N	trilithium nitride	¹A₁	C_3v
771	C₂N₂	Cyanogen	¹Σ_g	D_∞h
772	As₄	Arsenic tetramer	¹A₁	T_d
773	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
774	H₂CNCN	cyanamide, methylene
775	HNCCNH	Ethenediimine
776	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
777	CH₃N₃	methyl azide	¹A^'	C_s
778	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
779	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
780	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
781	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
782	C₂H₅CN	ethyl cyanide	¹A^'	C_s
783	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
784	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
785	H₂NCHCHNH₂	diaminoethylene
786	CH₇N₃	triaminomethane
787	C₄H₈	cyclobutane	¹A₁	D_2d
788	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
789	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
790	N(SiH₃)₃	trisilylamine
791	(CH₃)₃NH⁺	protonated trimethyl amine
792	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
793	K₂O₂	dipotassium dioxide
794	C₃O	Tricarbon monoxide	¹Σ	C_∞v
795	ONNO	NO dimer	¹A_g	trans C2H
796	ONNO	NO dimer	¹A₁	cis C2V
797	S₂N₂	Disulfur dinitride	¹A_G	D_2h
798	CS₃^--	Carbonotrithioate
799	NO₃^-	nitrate anion	¹A₁^'	D_3h
800	SO₃	Sulfur trioxide	¹A₁^'	D_3h
801	SO₃^--	Sulfate dianion
802	S₄	Sulfur tetramer
803	S₄	Sulfur tetramer
804	S₄	Sulfur tetramer
805	TeO₃	Tellurium trioxide
806	HNO₃	Nitric acid	¹A^'	C_s
807	NH₂NO₂	nitramide	¹A^'	C_s
808	C₃H₂O	Propadienal
809	C₃H₂O	Propadienal
810	C₂H₂O₂	Ethanedial	¹A_g	C_2h
811	H₂SO₃	Sulfurous acid	¹A^'	C_s
812	C₂H₃NO	Nitrosoethylene
813	CH₃NCO	methylisocyante
814	HOCH₂CN	cyanomethanol
815	CH₃NO₂	Methane, nitro-	¹A^'	C_s
816	NH₂COOH	Carbamic acid	¹A^'	C_s
817	NH₂COOH	Carbamic acid	¹A	C₁
818	H₃AlO₃	Aluminum hydroxide
819	CH₂CHCHO	Acrolein	¹A^'	C_s
820	CH₂CHCHO	Acrolein
821	NH₂CONH₂	Urea	¹A₁	C_2v
822	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
823	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
824	CH₃COCH₂	Acetonyl radical	²A^"	C_s
825	CH₂C(OH)NH₂	1-amino vinyl alchohol
826	CH₃C(OH)=NH	Ethaninidic acid
827	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
828	HCONHCH₃	N-methylformamide	¹A^'	CS cis
829	HCONHCH₃	N-methylformamide	¹A^'	CS trans
830	CH₃CSNH₂	Ethanethioamide
831	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
832	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
833	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
834	C₃H₅OH	Cyclopropanol	¹A	C₁
835	C₃H₆O	2-Propen-1-ol	¹A	C₁
836	C₃H₆O	Acetone enol	¹A^'	C_s
837	C₃H₆O	Oxetane	¹A₁	C_2v
838	C₃H₆O	Oxetane	¹A^'	C_s
839	CH₃CH₂CHO	Propanal	¹A^'	C_s
840	CH₃COCH₃	Acetone	¹A₁	C_2v
841	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
842	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
843	C₃H₇OH	1-Propanol
844	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
845	Li₂F₂	Lithium fluoride dimer
846	FNO₂	Nitryl fluoride	¹A₁	C_2v
847	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
848	ClONO	chlorine nitrite	¹A^'	CS cis
849	CF₂O	Carbonic difluoride	¹A₁	C_2v
850	CF₂O⁺	Carbonic difluoride cation
851	BF₃⁺	boron trifluoride cation	²B₂	C_2v
852	BF₃⁺	boron trifluoride cation
853	BClF₂	Chlorodifluoroborane
854	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
855	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
856	BCl₃⁺	Boron Trichloride cation
857	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
858	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
859	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
860	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
861	CF₂Cl	difluorochloromethyl radical
862	SiF₃	Silicon trifluoride radical	²A₁	C_3v
863	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
864	CFCl₂	dichlorofluoromethyl radical
865	CBr₃	tribromomethyl radical
866	ClO₂F	Chloryl fluoride	¹A^'	C_s
867	ClOOCl	Dichlorine dioxide	¹A	C₂
868	SSCl₂	Thiothionyl chloride
869	NF₃	Nitrogen trifluoride	¹A₁	C_3v
870	NCl₃	nitrogen trichloride	¹A₁	C_3v
871	SbF₃	Antimony Trifluoride
872	AsCl₃	Arsenous trichloride	¹A₁	C_3v
873	SbCl₃	Antimony Trichloride
874	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
875	NI₃	Nitrogen triiodide
876	PI₃	Phosphorus triiodide
877	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
878	ClF₃	Chlorine trifluoride	¹A₁	C_2v
879	IF₃	iodone trifluoride
880	HClO₃	Chloric Acid	¹A^'	C_s
881	HClO₃	Chloric Acid	¹A	C₁
882	CHF₃	Methane, trifluoro-	¹A₁	C_3v
883	SiHF₃	trifluorosilane
884	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
885	CHFClBr	fluorochlorobromomethane	¹A	C₁
886	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
887	CHF₂I	difluoroiodomethane
888	CHBr₂F	dibromofluoromethane
889	CHFClI	fluorochloroiodomethane
890	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
891	AsF₃H⁺	Arsenic trifluoride, protonated
892	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
893	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
894	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
895	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
896	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
897	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
898	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
899	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
900	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
901	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
902	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
903	CH₂BrCH₂Cl	1-bromo-2-chloroethane
904	CH₂BrCH₂Cl	1-bromo-2-chloroethane
905	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
906	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
907	CH₂CHCH₂F	Allyl Fluoride
908	CH₂CHCH₂F	Allyl Fluoride
909	CH₃CHCHF	trans-1-Fluoro-1-propene
910	CH₂FCH₂OH	2-fluoroethanol
911	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
912	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
913	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
914	CH₂FCH₂CH₃	1-Fluoropropane
915	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
916	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
917	B₅H₉	pentaborane9
918	C₅H₄	pentatetraene
919	C₅H₆	Propellane	¹A₁	D_3h
920	C₅H₈	Bicyclo[1.1.1]pentane
921	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
922	CH₂N₄	1H-Tetrazole	¹A^'	C_s
923	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
924	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
925	C₄H₄N	pyrrolide radical	²A₂	C_2v
926	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
927	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
928	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
929	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
930	C₄H₅N	Pyrrole	¹A₁	C_2v
931	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
932	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
933	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
934	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
935	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
936	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
937	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
938	B₂O₃	diboron trioxide
939	B₂O₃	diboron trioxide
940	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
941	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
942	HSO₄^-	bisulfate anion	¹A^'	C_s
943	CHOOCHO	diformyl ether
944	C₃H₃NO	Isoxazole	¹A^'	C_s
945	C₃H₃NO	Oxazole	¹A^'	C_s
946	C₃H₃NS	Thiazole
947	C₄H₄O	Furan	¹A₁	C₂
948	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
949	C₄H₄Se	selenophene
950	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
951	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
952	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
953	CH₂CHSCHCH₂	Divinyl sulfide
954	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
955	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
956	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
957	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
958	C₄H₁₀O	1-Butanol	¹A^'	C_s
959	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
960	C₄H₁₀O	Methyl propyl ether	¹A	C₁
961	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
962	C₄H₉SH	1-Butanethiol
963	BrONO₂	Bromine nitrate	¹A^'	C_s
964	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
965	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
966	TiF₄	Titanium tetrafluoride	¹A₁	T_d
967	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
968	GeF₄	Germanium tetrafluoride	¹A₁	T_d
969	CCl₄	Carbon tetrachloride	¹A₁	T_d
970	CBrCl₂F	bromodichlorofluoromethane
971	CBr₂ClF	dibromochlorofluoromethane
972	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
973	CCl₃I	trichloroiodomethane
974	CFBr₃	fluorotribromomethane	¹A₁	C_3v
975	CFClBrI	fluorochlorobromoiodomethane
976	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
977	CF₂I₂	difluorodiiodomethane
978	CBr₄	Carbon tetrabromide	¹A₁	T_d
979	CCl₂I₂	dichlorodiiodomethane
980	SiBr₄	Silicon tetrabromide	¹A₁	T_d
981	GeBr₄	Germanium tetrabromide
982	CI₄	tetraiodomethane
983	SiI₄	silicon tetraiodide
984	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
985	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
986	SeF₄	Selenium tetrafluoride
987	SCl₄	Sulfur tetrachloride
988	CH₂ClCCCl	1,3-dichloropropyne
989	CHCl₂CCH	3,3-dichloropropyne
990	CHCl₂CHO	dichloroacetaldehyde
991	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
992	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
993	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
994	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
995	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
996	CH₂FCH₂CH₂F	1,3-difluoropropane
997	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
998	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
999	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1000	XeF₄	Xenon tetrafluoride
1001	C₂H₂N₂O	Furazan
1002	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1003	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1004	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1005	C₆H₆	Prismane
1006	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1007	C₆H₆	Benzene	¹A_1g	D_6h
1008	C₆H₆	Benzvalene	¹A₁	C_2v
1009	C₆H₆	Dewar Benzene
1010	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1011	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1012	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1013	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1014	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1015	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1016	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1017	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1018	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1019	C₆H₁₂	hex-1-ene	¹A^'	C_s
1020	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1021	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1022	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1023	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1024	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1025	C₃H₂O₃	vinylene carbonate
1026	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1027	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1028	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1029	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1030	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1031	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1032	C₅H₆O	2H-Pyran
1033	C₅H₆O	Pentadienal
1034	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1035	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1036	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1037	C₅H₈O	Cyclopentanone	¹A	C₂
1038	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1039	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1040	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1041	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1042	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1043	C₄F₂	difluorobutadiyne
1044	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1045	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1046	C₂ClF₃	Ethene, chlorotrifluoro-
1047	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1048	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1049	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1050	C₂Br₄	tetrabromoethene
1051	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1052	SiF₅^-	silicon pentafluoride anion
1053	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1054	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1055	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1056	IF₅	pentafluoroiodine
1057	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1058	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1059	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1060	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1061	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1062	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1063	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1064	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1065	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1066	C₄H₈O₂	Butanoic acid	¹A	C₁
1067	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1068	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1069	CH(CN)₃	tricyanomethane
1070	HN=C=C(CN)₂	Dicyanoketenimine
1071	C₅H₄O₂	furfural	¹A^'	OCCO cis
1072	C₅H₄O₂	furfural	¹A^'	OCCO trans
1073	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1074	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1075	C₅H₈O₂	Acetylacetone	¹A	C₂
1076	C₇H₁₀	Norbornene
1077	C₆H₁₂O	Oxepane
1078	F₂CCCF₂	tetrafluoroallene
1079	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1080	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1081	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1082	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1083	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1084	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1085	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1086	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1087	C₈H₆	Calicene	¹A₁	C_2v
1088	C₈H₈	cubane	¹A_1G	O_h
1089	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1090	C₈H₁₆	cyclooctane	¹A₁	D_4d
1091	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1092	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1093	S₄N₄	Tetrasulfur tetranitride
1094	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1095	C₅H₉NO₂	Proline	¹A	C₁
1096	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1097	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1098	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1099	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1100	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1101	C₆H₄Cl₂	1,4-dichlorobenzene
1102	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1103	C₉H₂₀	Nonane	¹A₁	C_2v
1104	C(CN)₄	tetracyanomethane	¹A₁	T_d
1105	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1106	C₃F₆	hexafluoropropene
1107	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1108	C₈H₁₈O	1-Octanol
1109	C₁₀H₈	Azulene	¹A₁	C_2v
1110	C₁₀H₈	naphthalene	¹A_g	D_2h
1111	C₁₀H₁₀	bullvalene
1112	C₁₀H₂₂	Decane	¹A_G	C_2h
1113	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1114	C₁₂H₈	biphenylene	¹A_g	D_2h
1115	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1116	S₂F₁₀	disulphur decafluoride
1117	C₁₃H₁₀	Fluorene
1118	C₁₄H₁₄	Bibenzyl	¹A	C₂
1119	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1120	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1121	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1122	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1123	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	he
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	He₂⁺	helium diatomic cation	he2+
12	Li	Lithium atom	li
13	Li⁺	Lithium atom cation	li+
14	Na	Sodium atom	na
15	Na^-	Sodium atom anion	na-
16	Na⁺	Sodium atom cation	na+
17	K	Potassium atom	k
18	K^-	Potassium atom anion	k-
19	K⁺	Potassium atom cation	k+
20	Cu	Copper atom	cu
21	Cu^-	Copper atom anion	cu-
22	Cu⁺	Copper atom cation	cu+
23	LiH	Lithium Hydride	lih
24	LiH^-	lithium hydride anion	lih-
25	NaH	sodium hydride	nah
26	NaH^-	sodium hydride anion	nah-
27	NaH⁺	sodium hydride cation	nah+
28	KH⁺	Potassium hydrogen cation	kh+
29	CuH	Copper monohydride	cuh
30	Be	Beryllium atom	be
31	Be^-	Beryllium atom anion	be-
32	Be⁺	Beryllium atom cation	be+
33	Mg	Magnesium atom	mg
34	Mg^-	Magnesium atom anion	mg-
35	Mg⁺	Magnesium atom cation	mg+
36	Ca	Calcium atom	ca
37	Ca^-	Calcium atom anion	ca-
38	Ca⁺	Calcium atom cation	ca+
39	Zn	Zinc atom	zn
40	Zn^-	Zinc atom anion	zn-
41	Zn⁺	Zinc atom cation	zn+
42	BeH^-	berylium monohydride anion	beh-
43	BeH⁺	beryllium monohydride cation	beh+
44	MgH^-	magnesium monohydride anion	mgh-
45	MgH⁺	magnesium monohydride cation	mgh+
46	CaH	Calcium monohydride	cah
47	CaH⁺	Calcium monohydride cation	cah+
48	ZnH	Zinc monohydride	znh
49	BeH₂	beryllium dihydride	beh2
50	CaH₂	Calcium Hydride	cah2
51	ZnH₂	Zinc hydride	znh2
52	B	Boron atom	b
53	B^-	Boron atom anion	b-
54	B⁺	Boron atom cation	b+
55	BH^-	boron monohydride anion	bh-
56	BH⁺	boron monohydride cation	bh+
57	AlH	aluminum monohydride	alh
58	AlH^-	aluminum monohydride anion	alh-
59	AlH⁺	aluminum monohydride cation	alh+
60	BH₂	boron dihydride	bh2
61	BH₂^-	boron dihydride anion	bh2-
62	BH₂⁺	Boron dihydride cation	bh2+
63	AlH₂	aluminum dihydride	alh2
64	AlH₂^-	aluminum dihydride anion	alh2-
65	AlH₂⁺	aluminum dihydride cation	alh2+
66	BH₃	boron trihydride	bh3
67	BH₃^-	boron trihydride anion	bh3-
68	AlH₃⁺	aluminum trihydride cation	alh3+
69	GaH₃	Gallium trihydride	gah3
70	AlH₄^-	Aluminum tetrahydride anion	alh4-
71	C^-	Carbon atom anion	c-
72	C⁺	Carbon atom cation	c+
73	Si⁺	Silicon atom cation	si+
74	Ti	Titanium atom	ti
75	Ti^-	Titanium atom anion	ti-
76	Ti⁺	Titanium atom cation	ti+
77	CH^-	methylidyne anion	ch-
78	CH⁺	Methylidyne cation	ch+
79	SiH^-	silicon monohydride anion	sih-
80	SiH₂	silicon dihydride	sih2
81	SiH₂^-	silicon dihydride anion	sih2-
82	SiH₂⁺	silicon dihydride cation	sih2+
83	GeH₂^-	germylene anion	geh2-
84	SiH₃^-	Silyl anion	sih3-
85	CD₄	methane-d4	cd4
86	CH₂D₂	methane-d2	ch2d2
87	CH₃D	methane-d	ch3d
88	CH₄⁺	Methane cation	ch4+
89	CHD₃	methane-d3	chd3
90	SiH₄⁺	Silane cation	sih4+
91	N^-	Nitrogen atom anion	n-
92	N⁺	Nitrogen atom cation	n+
93	P^-	Phosphorus atom anion	p-
94	P⁺	Phosphorus atom cation	p+
95	NH	Imidogen	nh
96	NH^-	Imidogen anion	nh-
97	NH⁺	imidogen cation	nh+
98	PH^-	phosphorus monohydride anion	ph-
99	PH⁺	phosphorus monohydride cation	ph+
100	AsH⁺	Arsenic monohydride cation	ash+
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	O^-	Oxygen atom anion	o-
110	O⁺	Oxygen atom cation	o+
111	Cr	Chromium atom	cr
112	DO	Hydroxyl-d	od
113	DS	Mercapto-d	ds
114	D₂O	Deuterium oxide	d2o
115	D₂S	Hydrogen sulfide-d2	d2s
116	H₂S^-	Hydrogen sulfide anion	h2s-
117	Mn	Manganese atom	mn
118	I	Iodine atom	iodine
119	DF	Hydrofluoric acid-d	df
120	DCl	Hydrochloric acid-d	dcl
121	HI	Hydrogen iodide	hi
122	HI⁺	Hydrogen iodide cation	hi+
123	H₂F⁺	dihydrogen fluoride cation	h2f+
124	H₂I⁺	Iodonium	h2i+
125	Ne^-	Neon atom anion	ne-
126	Ne⁺	Neon atom cation	ne+
127	Ar	Argon atom	ar
128	Ar^-	Argon atom anion	ar-
129	Ar⁺	Argon atom cation	ar+
130	Fe	Iron atom	fe
131	NeH⁺	neon hydrogen cation	neh+
132	Co	Cobalt atom	cobalt
133	Ni	Nickel atom	ni
134	Li₂	Lithium diatomic	li2
135	Li₂^-	lithium diatomic anion	li2-
136	Li₂⁺	lithium diatomic cation	li2+
137	NaLi^-	lithium sodium anion	lina-
138	NaLi⁺	lithium sodium cation	lina+
139	LiK	Lithium Potassium	lik
140	NaK	Sodium Potassium	nak
141	K₂	Potassium diatomic	k2
142	Cu₂	Copper diatomic	cu2
143	LiBe	Lithium Beryllium	libe
144	LiMg	Lithium magnesium	limg
145	NaBe	Sodium Beryllium	nabe
146	NaMg	Sodium Magnesium	namg
147	Be₂^-	Beryllium diatomic anion	be2-
148	Be₂⁺	Beryllium diatomic cation	be2+
149	Mg₂	Magnesium diatomic	mg2
150	Mg₂^-	magnesium diatomic anion	mg2-
151	Mg₂⁺	magnesium diatomic cation	mg2+
152	Ca₂	Calcium diatomic	ca2
153	B₂^-	Boron diatomic anion	b2-
154	Al₂	Aluminum diatomic	al2
155	Al₂^-	aluminum diatomic anion	al2-
156	Al₂⁺	aluminum diatomic cation	al2+
157	LiBH₄	Lithium borohydride	libh4
158	LiC	Lithium Carbide	lic
159	BC	boron monocarbide	bc
160	BC^-	boron monocarbide anion	bc-
161	BC⁺	boron monocarbide cation	bc+
162	C₂^-	carbon diatomic anion	c2-
163	SiC^-	silicon monocarbide anion	sic-
164	SiC⁺	silicon monocarbide cation	sic+
165	Si₂	Silicon diatomic	si2
166	Si₂^-	silcon diatomic anion	si2-
167	Si₂⁺	silcon diatomic cation	si2+
168	Ge₂	Germanium diatomic	ge2
169	C₂H⁺	Ethynyl cation	c2h+
170	ZnCH₂	Zinc methylene	znch2
171	CCH₂	vinylidene	vinylidene
172	CuCH₃	monomethyl copper	cuch3
173	ZnCH₃	Zinc monomethyl	znch3
174	CH₃CH	methylmethylene	ch3ch
175	CH₂SiH₂	silaethylene	ch2sih2
176	C₂H₅^-	Ethyl anion	c2h5-
177	C₂H₅⁺	Ethyl cation	c2h5+
178	C₂H₆⁺	ethane cation	c2h6+
179	CH₃SiH₃	methyl silane	ch3sih3
180	GeH₃CH₃	methyl germane	geh3ch3
181	C₂H₇⁺	Ethane, protonated	c2h7+
182	LiN⁺	Lithium Nitride cation	lin+
183	BeN	Beryllium mononitride	ben
184	BeN^-	Beryllium mononitride anion	ben-
185	BN^-	boron nitride anion	bn-
186	AlN^-	aluminum mononitride anion	aln-
187	AlN⁺	aluminum mononitride cation	aln+
188	GaN	Gallium mononitride	gan
189	BN⁺	boron nitride cation	bn+
190	AlN	Aluminum nitride	aln
191	CN⁺	Cyano cation	cn+
192	CP	Carbon monophosphide	cp
193	CP^-	carbon monophosphide anion	cp-
194	CP⁺	carbon monophosphide cation	cp+
195	SiN	Silicon nitride	sin
196	SiN^-	silicon mononitride anion	sin-
197	SiN⁺	silicon mononitride cation	sin+
198	SiP^-	Silicon monophosphide anion	sip-
199	SiP⁺	Silicon monophosphide cation	sip+
200	TiN	Titanium mononitride	tin
201	PN^-	phosphorus nitride anion	pn-
202	PN⁺	phosphorus nitride cation	pn+
203	P₂^-	phosphorus diatomic anion	p2-
204	P₂⁺	phosphorus diatomic cation	p2+
205	AsN	Arsenic mononitride	asn
206	AsP	Arsenic monophosphide	asp
207	SbN	Antimony nitride	sbn
208	As₂	Arsenic diatomic	as2
209	HNB	hydrogen nitrogen boron	hnb
210	HNC	hydrogen isocyanide	hnc
211	HCN^-	Hydrogen cyanide anion	hcn-
212	HCP	Phosphaethyne	hcp
213	NNH	Dinitrogen monohydride	nnh
214	HPO	Hydrogen phosphorus oxide	hpo
215	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
216	CNH₂	Aminomethylidyne radical	cnh2
217	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
218	H₂CN	Dihydrogen cyanide radical	h2cn
219	H₂CN⁺	hydrocyanonium cation	h2cn+
220	HCNH	methyleneazane	hcnh
221	HCNH⁺	N-protonated HCN	hcnh+
222	P₂H₄	Diphosphine	p2h4
223	CH₃PH₂	Methyl phosphine	ch3ph2
224	CH₃NH₃⁺	protonated methylamine	ch3nh3+
225	LiO^-	lithium oxide anion	lio-
226	LiO⁺	lithium oxide cation	lio+
227	NaO^-	sodium oxide anion	nao-
228	NaO⁺	sodium oxide cation	nao+
229	CuO	Copper Monoxide	cuo
230	BeO	beryllium oxide	beo
231	BeO^-	Beryllium monoxide anion	beo-
232	BeO⁺	Beryllium monoxide cation	beo+
233	BeS	beryllium sulfide	bes
234	MgO	magnesium oxide	mgo
235	MgO^-	magnesium oxide anion	mgo-
236	MgO⁺	magnesium oxide cation	mgo+
237	MgS	magnesium sulfide	mgs
238	MgS^-	magnesium sulfide anion	mgs-
239	MgS⁺	magnesium sulfide cation	mgs+
240	ZnO	zinc monoxide	zno
241	ZnS	Zinc sulfide	zns
242	BeS^-	Beryllium monosulfide anion	bes-
243	BeS⁺	Beryllium monosulfide cation	bes+
244	BO^-	boron monoxide anion	bo-
245	AlO	Aluminum monoxide	alo
246	AlO^-	Aluminum monoxide anion	alo-
247	AlO⁺	aluminum monoxide cation	alo+
248	BS	boron sulfide	bs
249	BS^-	boron monosulfide anion	bs-
250	BS⁺	boron monosulfide cation	bs+
251	AlS	Aluminum sulfide	als
252	AlS^-	aluminum monosulfide anion	als-
253	AlS⁺	aluminum monosulfide cation	als+
254	BO⁺	boron monoxide cation	bo+
255	CS	carbon monosulfide	cs
256	CS^-	carbon monosulfide anion	cs-
257	CS⁺	carbon monosulfide cation	cs+
258	SiO^-	silicon monoxide anion	sio-
259	SiO⁺	silicon monoxide cation	sio+
260	SiS^-	silicon monosulfide anion	sis-
261	SiS⁺	silicon monosulfide cation	sis+
262	CSe^-	Carbon monoselenide anion	cse-
263	CSe⁺	Carbon monoselenide cation	cse+
264	NS^-	nitrogen sulfide anion	ns-
265	NS⁺	nitrogen sulfide cation	ns+
266	PO^-	phosphorus monoxide anion	po-
267	PO⁺	phosphorus monoxide cation	po+
268	PS^-	phosphorus monosulfide anion	ps-
269	PS⁺	phosphorus monosulfide cation	ps+
270	AsO	Arsenic monoxide	aso
271	SO^-	sulfur monoxide anion	so-
272	S₂^-	sulfur diatomic anion	s2-
273	S₂⁺	sulfur diatomic cation	s2+
274	SeO^-	selenium monoxide anion	seo-
275	SeO⁺	selenium monoxide cation	seo+
276	SeS	Selenium monosulfide	ses
277	SeS^-	selenium monosulfide anion	ses-
278	SeS⁺	selenium monosulfide cation	ses+
279	Se₂^-	selenium diatomic anion	se2-
280	Se₂⁺	selenium diatomic cation	se2+
281	NaOH	sodium hydroxide	naoh
282	MgOH	magnesium hydroxide	mgoh
283	CaOH	Calcium monohydroxide	caoh
284	HCS	Thioformyl radical	hcs
285	HCS^-	Thioformyl anion	hcs-
286	HCS⁺	Thioformyl cation	hcs+
287	HNO^-	Nitrosyl hydride anion	hno-
288	HNS	Sulfur imide	hns
289	HNS^-	Sulfur imide anion	hns-
290	HO₂^-	Hydroperoxy anion	ho2-
291	HS₂	Thiosulfeno radical	hs2
292	HOCH	hydroxycarbene	hoch
293	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
294	CH₃O	Methoxy radical	ch3o
295	CH₃S	thiomethoxy	ch3s
296	NH₃O	Ammonia Oxide	nh3o
297	H₂POH	Phosphinous acid	h2poh
298	H₃PO	Phosphine oxide	h3po
299	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
300	CH₃SeH	Methane selenol	ch3seh
301	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
302	H₂ONH₃	Water Ammonia Dimer	h2onh3
303	LiCl^-	lithium chloride anion	licl-
304	LiCl⁺	lithium chloride cation	licl+
305	NaF^-	sodium fluoride anion	naf-
306	KF	Potassium Fluoride	kf
307	NaCl^-	sodium chloride anion	nacl-
308	NaCl⁺	sodium chloride cation	nacl+
309	KCl	Potassium Chloride	kcl
310	CuF	Copper monofluoride	cuf
311	LiBr^-	lithium bromide anion	libr-
312	LiBr⁺	lithium bromide cation	libr+
313	CuCl	Copper monochloride	cucl
314	NaBr	Sodium Bromide	nabr
315	NaBr^-	sodium bromide anion	nabr-
316	NaBr⁺	sodium bromide cation	nabr+
317	KBr	Potassium Bromide	kbr
318	KI	Potassium Iodide	ki
319	LiF^-	lithium fluoride anion	lif-
320	BeF	Beryllium monofluoride	bef
321	BeF^-	Beryllium monofluoride anion	bef-
322	BeF⁺	Beryllium monofluoride cation	bef+
323	BeCl	beryllium monochloride	becl
324	MgF	Magnesium monofluoride	mgf
325	MgF^-	magnesium fluoride anion	mgf-
326	CaF	Calcium monofluoride	caf
327	MgCl	magnesium monochloride	mgcl
328	MgCl^-	magnesium monochloride anion	mgcl-
329	MgCl⁺	magnesium monochloride cation	mgcl+
330	CaCl	calcium monochloride	cacl
331	ZnF^-	Zinc monofluoride anion	znf-
332	ZnF⁺	Zinc monofluoride cation	znf+
333	ZnCl	Zinc monochloride	zncl
334	BeCl^-	beryllium monochloride anion	becl-
335	BeCl⁺	beryllium monochloride cation	becl+
336	BF^-	Boron monofluoride anion	bf-
337	BF⁺	Boron monofluoride cation	bf+
338	AlF^-	Aluminum monofluoride anion	alf-
339	AlF⁺	Aluminum monofluoride cation	alf+
340	BCl	boron monochloride	bcl
341	BCl^-	boron monochloride anion	bcl-
342	BCl⁺	boron monochloride cation	bcl+
343	AlCl^-	aluminum monochloride anion	alcl-
344	AlCl⁺	aluminum monochloride cation	alcl+
345	BBr	Boron monobromide	bbr
346	CF^-	carbon monofluoride anion	cf-
347	CF⁺	carbon monofluoride cation	cf+
348	CCl	carbon monochloride	ccl
349	CCl^-	carbon monochloride anion	ccl-
350	CCl⁺	carbon monochloride cation	ccl+
351	SiF^-	silicon monofluoride anion	sif-
352	SiCl^-	silicon monochloride anion	sicl-
353	SiCl⁺	silicon monochloride cation	sicl+
354	NF	nitrogen fluoride	nf
355	NF^-	nitrogen monofluorine anion	nf-
356	NF⁺	nitrogen monofluoirde cation	nf+
357	NCl^-	nitrogen monochloride anion	ncl-
358	NCl⁺	nitrogen monochloride cation	ncl+
359	PF	phosphorus monofluoride	pf
360	PF^-	phosphorus monofluoride anion	pf-
361	PF⁺	phosphorus monofluoride cation	pf+
362	PCl	phosphorus chloride	pcl
363	PCl^-	phosphorus monochloride anion	pcl-
364	PCl⁺	phosphorus monochloride cation	pcl+
365	NBr	nitrogen monobromide	nbr
366	SbF	Antimony monofluoride	sbf
367	SbCl	Antimony monochloride	sbcl
368	FO^-	flourine oxide anion	fo-
369	FO⁺	fluorine monoxide cation	fo+
370	ClO^-	chlorine monoxide anion	clo-
371	SF^-	sulfur monofluoride anion	sf-
372	SCl^-	sulfur monochloride anion	scl-
373	BrO^-	Bromine monoxide anion	bro-
374	ClF^-	clorine monofluoride anion	clf-
375	BrF^-	bromine fluoride anion	brf-
376	BrF⁺	bromine fluoride cation	brf+
377	BrCl^-	bromine chloride anion	brcl-
378	BrCl⁺	bromine chloride cation	brcl+
379	IF	Iodine monofluoride	if
380	ICl	Iodine monochloride	icl
381	IBr	Iodine monobromide	ibr
382	I₂	Iodine diatomic	i2
383	HCCl	Chloromethylene	hccl
384	CHBr	bromomethylene	chbr
385	DOCl	Hypochlorous acid-d	docl
386	HOBr⁺	Hypobromous acid cation	hobr+
387	FHF	Hydrogen difluoride	fhf
388	FHF^-	Hydrogen difluoride anion	fhf-
389	NH₂F	monofluoroamine	nh2f
390	H₂F₂	Hydrogen fluoride dimer	h2f2
391	CD₃Cl	methyl chloride d3	cd3cl
392	CH₃I	methyl iodide	ch3i
393	Ne₂	Neon diatomic	ne2
394	C₃⁺	carbon trimer cation	c3+
395	C₃H₃	Propargyl radical	propargyl
396	C₃H₃^-	Propargyl anion	c3h3-
397	C₃H₃⁺	cyclopropenyl cation	cpr+
398	C₃H₃⁺	Propargyl cation	c3h3+
399	C₃H₅⁺	Allyl cation	allyl+
400	CH₃CHCH	1-propenyl radical	ch3chch
401	Zn(CH₃)₂	dimethyl zinc	dmz
402	SiH₂(CH₃)₂	dimethylsilane	dms
403	CuCN	Copper cyanide	cucn
404	CN₂	3H-Diazirin-3-ylidene	cn2
405	NCN	Cyanoimidogen	ncn
406	N₃^-	azide anion	n3-
407	HCNN	diazomethyl radical	hcnn
408	CH₂N₂	diazirine	ch2n2
409	CH₂NN	diazomethane	ch2nn
410	CH₃CN⁺	Acetonitrile cation	ch3cn+
411	CH₃NC	methyl isocyanide	ch3nc
412	CH₃CHN	methylmethaniminyl radical	ch3chn
413	NHCHNH₂	aminomethanimine	cn2h4
414	C₂H₅N	Aziridine	c2h5n
415	CH₂CHNH₂	aminoethene	aminoethene
416	CH₂NCH₃	N-methylmethanimine	nmm
417	CH₃CHNH	ethanimine	ethanimine
418	NH₂BHNH₂	diaminoborane	nh2bhnh2
419	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
420	CH₃NHCH₃	Dimethylamine	ch3nhch3
421	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
422	Li₂O⁺	dilithium oxide cation	li2o+
423	CNO^-	fulminate	cno-
424	NCO^-	cyanate	nco-
425	SCN	thiocyanato radical	scn
426	SCN^-	thiocyanide anion	scn-
427	BO₂	Boron dioxide	bo2
428	BO₂^-	Boron dioxide anion	bo2-
429	BO₂⁺	Boron dioxide cation	bo2+
430	N₂O⁺	Nitrous oxide cation	n2o+
431	NNS	Nitrogen sulfide	nns
432	PPO	Phosphorus oxide phosphide	ppo
433	CO₂^-	Carbon dioxide anion	co2-
434	CO₂⁺	Carbon dioxide cation	co2+
435	OCS⁺	Carbonyl sulfide cation	cos+
436	SiO₂	silicon dioxide	sio2
437	CS₂⁺	Carbon disulfide cation	cs2+
438	GeS₂	Germanium disulfide	ges2
439	NO₂^-	Nitrogen dioxide anion	no2-
440	PO₂	Phosphorus dioxide	po2
441	PO₂^-	Phosphorus dioxide anion	po2-
442	PO₂⁺	Phosphorus dioxide cation	po2+
443	AsO₂	Aresenic dioxide	aso2
444	O₃^-	Ozone anion	o3-
445	O₃⁺	Ozone cation	o3+
446	SO₂^-	Sulfur dioxide anion	so2-
447	SO₂⁺	Sulfur dioxide cation	so2+
448	S₃^-	Sulfur trimer anion	s3-
449	CS₂H⁺	Carbon disulfide, protonated	cs2h+
450	HNCO	Isocyanic acid	hnco
451	HOCN	cyanic acid	hocn
452	HCO₂^-	formate anion	hco2-
453	HNNO	nitrosoazane	hnno
454	HCOO	formate neutral radical	hcoo
455	HOCO⁺	Hydrocarboxyl cation	hoco+
456	HNO₂	Nitrous acid	hno2
457	HNO₂⁺	nitrous acid cation	hno2+
458	CH₂CO⁺	Ketene cation	ch2co+
459	HCCOH	ethynol	hccoh
460	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
461	CH₂O₂	Dioxirane	diox
462	H₂O₃	Hydrogen trioxide	h2o3
463	NaOCH₃	Sodium methoxide	naoch3
464	CH₂CHO	Vinyloxy radical	ch2cho
465	CH₃CO	Acetyl radical	ch3co
466	CH₃CO^-	Acetyl anion	ch3co-
467	CH₃CO⁺	acetyl cation	ch3co+
468	CH₂OOH	CH2OOH radical	ch2ooh
469	CH₃OO	methylperoxy radical	ch3oo
470	CH₃OO^-	methylperoxy anion	ch3oo-
471	CH₃OO⁺	methylperoxy cation	ch3oo+
472	CH₂CHOH	ethenol	ch2choh
473	H₂CONH₂⁺	protonated formamide	h2conh2+
474	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
475	CH₂(OH)₂	methanediol	ch2o2h2
476	CH₃OOH	Methyl peroxide	ch3ooh
477	H₂OH₂CO	water formaldehyde dimer	h2oh2co
478	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
479	CH₃CH₂O	Ethoxy radical	ethoxy
480	CH₃OCH₂	methoxymethyl radical	ch3och2
481	CH₃OHH₂O	methanol water dimer	ch3ohh2o
482	H₂OCH₃OH	water methanol dimer	h2och3oh
483	ZnF₂	Zinc difluoride	znf2
484	FCN	Cyanogen fluoride	fcn
485	ClCN	chlorocyanogen	clcn
486	BeF₂	Beryllium fluoride	bef2
487	MgF₂	Magnesium fluoride	mgf2
488	BeCl₂	Beryllium chloride	becl2
489	MgCl₂	Magnesium dichloride	mgcl2
490	CaCl₂	Calcium Chloride	cacl2
491	ZnCl₂	Zinc dichloride	zncl2
492	CaF₂	Calcium difluoride	caf2
493	BrNO	Nitrosyl bromide	brno
494	CF₂^-	Difluoromethylene anion	cf2-
495	CF₂⁺	Difluoromethylene cation	cf2+
496	CCl₂	dichloromethylene	ccl2
497	CCl₂^-	dichloromethylene anion	ccl2-
498	CCl₂⁺	dichloromethylene cation	ccl2+
499	SiCl₂	Dichlorosilylene	sicl2
500	GeF₂	Germanium difluoride	gef2
501	FOO	Dioxygen monofluoride radical	foo
502	ClOO	chloroperoxy radical	cloo
503	ClOO⁺	chloroperoxy cation	cloo+
504	OClO⁺	Chlorine dioxide cation	oclo+
505	ClS₂	Sulfur chloride	cls2
506	NF₂	Difluoroamino radical	nf2
507	NF₂⁺	Difluoroamino cation	nf2+
508	F₂O	Difluorine monoxide	f2o
509	SF₂^-	sulfur difluoride anion	sf2-
510	SF₂⁺	sulfur difluoride cation	sf2+
511	Cl₂O	Dichlorine monoxide	cl2o
512	SCl₂	Sulfur dichloride	scl2
513	BrOCl	Bromine hypochlorite	brocl
514	BrOBr	Bromine oxide	brobr
515	F₃^-	trifluoride anion	f3-
516	Cl₃^-	trichloride anion	cl3-
517	HCCF⁺	fluoroacetylene cation	hccf+
518	HFCO	formyl fluoride	hfco
519	COHCl	Formyl chloride	cohcl
520	COHBr	Formyl bromide	cohbr
521	BHF₂	Difluoroborane	bhf2
522	BHCl₂	Borane, dichloro-	bhcl2
523	HOClO	Chlorous acid	hoclo
524	CH₂FCl	fluorochloromethane	ch2fcl
525	CH₂CHF⁺	fluoroethene cation	ch2chf+
526	C₂H₃Cl	Ethene, chloro-	ch2chcl
527	C₂H₃Br	vinyl bromide	c2h3br
528	CH₃OCl	methyl hypochlorite	ch3ocl
529	C₂H₅F	fluoroethane	c2h5f
530	CH₃CH₂Cl	Ethyl chloride	c2h5cl
531	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
532	KrF₂	Krypton difluoride	krf2
533	C₄⁺	Carbon tetramer cation	c4+
534	C₂H₃CCH	1-Buten-3-yne	c2h3cch
535	C₄H₄	cyclobutadiene	cbd
536	H₂CCCCH₂	Butatriene	h2cccch2
537	C₄H₆	Cyclobutene	c822355
538	C₄H₆	Methylenecyclopropane	c6142730
539	CH₂CCHCH₃	1,2-Butadiene	butad12
540	CH₂CHCHCH₂	1,3-Butadiene	c106990
541	CH₃CCCH₃	2-Butyne	c503173
542	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
543	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
544	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
545	B(CH₃)₃	trimethylborane	bme3
546	Al(CH₃)₃	trimethyl aluminum	tma
547	C(CH₃)₃	Tert-butyl radical	tbutyl
548	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
549	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
550	CH₃CH(CH₃)CH₃	Isobutane	isobutane
551	SiH(CH₃)₃	trimethylsilane	trimsi
552	C₂N₂⁺	Cyanogen cation	c2n2+
553	P₄	Phosphorus tetramer	p4
554	HCCCN	Cyanoacetylene	hcccn
555	C₃H₃N	acrylonitrile	ch2chcn
556	CH₅N₃	Guanidine	guanidine
557	CH₆N₃⁺	guanidinium	ch6n3+
558	C₃H₇N	Cyclopropylamine	cpram
559	C₃H₇N	Azetidine	azet
560	C₂H₈N₂	Ethylenediamine	ethdiam
561	CH₃NHNHCH₃	dimethyl hydrazine	dmh
562	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
563	N(CH₃)₃	Trimethylamine	trimeam
564	As(CH₃)₃	trimethyl arsine	tmas
565	Li₂O₂	dilithium dioxide	li2o2
566	Na₂O₂	disodium dioxide	na2o2
567	B₂O₂	Diboron dioxide	b2o2
568	CO₃	Carbon trioxide	co3
569	CO₃^--	carbonate	co3--
570	NO₃	Nitrogen trioxide	no3
571	NO₃⁺	nitrogen trioxide cation	no3+
572	SO₃^-	Sulfur trioxide anion	so3-
573	SO₃⁺	Sulfur trioxide cation	so3+
574	SeO₃	selenium trioxide	seo3
575	HCO₃^-	bicarbonate anion	hco3-
576	HSO₃	Hydroxysulfonyl radical	hso3
577	C₂H₂CO	cyclopropenone	c2h2co
578	HCCCHO	2-propynal	hcccho
579	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
580	H₂CO₃	Carbonic acid	h2co3
581	H₂CS₃	thiocarbonic acid	h2cs3
582	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
583	CH₃COO^-	acetate anion	ch3coo-
584	CH₃ONO	Methyl nitrite	ch3ono
585	H₃BO₃	Boric acid	h3bo3
586	H₃CO₃⁺	carbonic acid, protonated	h3co3+
587	C₃H₄O	2-Propyn-1-ol	c107197
588	C₃H₄O	allenol	c9000071
589	C₃H₄O	Cyclopropanone	cpone
590	C₃H₄O	Methylketene	c6004440
591	NH₂CONH₂⁺	Urea cation	urea+
592	NH₂CSNH₂	Thiourea	thiourea
593	C₂H₄O₂	1,3-dioxetane	c2h4o2
594	CH₃COOH	Acetic acid	ch3cooh
595	CH₃OCHO	methyl formate	ch3ocho
596	CHOCH₂OH	hydroxy acetaldehyde	haa
597	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
598	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
599	HCOOHH₂O	Formic acid water dimer	hcoohh2o
600	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
601	CH₃CONH₂	Acetamide	acetamide
602	C₂H₅OO	ethylperoxy radical	c2h5oo
603	C₃H₆O	Propylene oxide	prox
604	CH₃COCH₃^-	acetone anion	ch3coch3-
605	C₃H₆S	Thietane	thietane
606	C₃H₆S	Thiirane, methyl-	methiirane
607	CH₃CSCH₃	Thioacetone	ch3csch3
608	C₂H₆O₂	1,2-Ethanediol	ethdiol
609	CH₃OOCH₃	dimethylperoxide	dmp
610	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
611	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
612	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
613	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
614	C₃H₇SH	1-Propanethiol	prsh
615	CH₃CHSHCH₃	2-Propanethiol	isoprsh
616	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
617	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
618	Na₂F₂	Sodium Fluoride Dimer	na2f2
619	Na₂Cl₂	Disodium dichloride	na2cl2
620	C₂F₂	difluoroacetylene	c2f2
621	C₂Cl₂	dichloroacetylene	c2cl2
622	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
623	ClNO₂	Nitryl chloride	clno2
624	BrONO	Bromine nitrite	brono
625	N₂F₂	(Z)-Difluorodiazene	n2f2_z
626	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
627	COFCl	Carbonic chloride fluoride	cofcl
628	CCl₂O	Phosgene	cl2co
629	Cl₂CS	Thiophosgene	cl2cs
630	COBr₂	Carbonic dibromide	cobr2
631	BF₃	Borane, trifluoro-	bf3
632	BF₃^-	Borane, trifluoro- anion	bf3-
633	AlF₃	Aluminum trifluoride	alf3
634	AlF₂Cl	Aluminum chloride difluoride	alclf2
635	AlFCl₂	Aluminum dichloride fluoride	alcl2f
636	AlCl₃	Aluminum trichloride	alcl3
637	BBr₃	Boron tribromide	bbr3
638	AlBr₃	Aluminum Bromide	albr3
639	ClO₃	Chlorine trioxide	clo3
640	ClO₃^-	chlorate anion	clo3-
641	BrO₃^-	Bromate anion	bro3-
642	CF₃	Trifluoromethyl radical	cf3
643	CCl₃	Trichloromethyl radical	ccl3
644	CCl₃^-	Trichloromethyl anion	ccl3-
645	CCl₃⁺	Trichloromethyl cation	ccl3+
646	SiCl₃	trichlorosilyl radical	sicl3
647	SiCl₃⁺	trichlorosilyl cation	sicl3+
648	FOOF	Perfluoroperoxide	foof
649	F₂SO	Thionyl Fluoride	f2so
650	FSSF	Difluorodisulfane	fssf
651	S₂F₂	Thio-thionyl fluoride	s2f2
652	SOCl₂	thionyl chloride	socl2
653	SeOCl₂	selenium oxychloride	seocl2
654	NF₃^-	Nitrogen trifluoride anion	nf3-
655	NF₃⁺	Nitrogen trifluoride cation	nf3+
656	PF₃	Phosphorus trifluoride	pf3
657	AsF₃	Arsenic trifluoride	asf3
658	PCl₃	Phosphorus trichloride	pcl3
659	PBr₃	Phosphorus tribromide	pbr3
660	AsBr₃	Arsenic tribromide	asbr3
661	ClSSCl	Disulfur dichloride	s2cl2
662	SF₃	Sulfur trifluoride	sf3
663	BrF₃	Bromine trifluoride	brf3
664	CHF₂Cl	difluorochloromethane	chf2cl
665	CHFCl₂	fluorodichloromethane	chfcl2
666	CDCl₃	trichloromethane-d	cdcl3
667	CHCl₃	Chloroform	chcl3
668	SiHCl₃	Trichlorosilane	sihcl3
669	CHCl₂I	dichloroiodomethane	chcl2i
670	CHClBr₂	Methane, dibromochloro-	chclbr2
671	CHBr₃	bromoform	chbr3
672	CHI₃	Iodoform	chi3
673	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
674	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
675	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
676	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
677	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
678	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
679	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
680	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
681	CH₃COF	Acetyl fluoride	ch3cof
682	CH₂ClCHO	chloroacetaldehyde	ch2clcho
683	CH₃COCl	Acetyl Chloride	ch3cocl
684	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
685	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
686	CH₂CFCH₃	2-fluoropropene	2fpro
687	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
688	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
689	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
690	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
691	CH₃CH₂CH₂Br	n-propyl bromide	prbr
692	CH₃CHBrCH₃	i-propyl bromide	iprbr
693	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
694	C₅H₅	cyclopentadienyl radical	c5h5
695	C₅H₅^-	cylopentadienyl anion	c5h5-
696	C₅H₆	1,3-Cyclopentadiene	c542927
697	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
698	C₅H₆	3-Penten-1-yne, (E)-	c2004695
699	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
700	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
701	C₅H₆	Cyclopropylacetylene	c6746947
702	C₅H₇	1,3-pentadienyl radical	pdyl
703	C₅H₇	cyclopentenyl radical	cpyl
704	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
705	C₅H₈	1,2-Pentadiene	c591957
706	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
707	C₅H₈	1,3-Pentadiene, (E)-	c2004708
708	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
709	C₅H₈	1,4-Pentadiene	c591935
710	C₅H₈	1-pentyne	a1pentyne
711	C₅H₈	2,3-Pentadiene	c591968
712	C₅H₈	Cyclobutane, methylene-	c1120565
713	C₅H₈	Cyclopentene	c142290
714	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
715	C₅H₁₀	1-Butene, 2-methyl-	c563462
716	C₅H₁₀	2-Butene, 2-methyl-	c513359
717	C₅H₁₀	2-Pentene, (E)-	c646048
718	C₅H₁₀	2-Pentene, (Z)-	c627203
719	C₅H₁₀	Cyclopentane	c287923
720	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
721	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
722	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
723	C₅H₁₂	Butane, 2-methyl-	buta2
724	C₅H₁₂	Pentane	pentane
725	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
726	Si(CH₃)₄	tetramethylsilane	tms
727	N₂O₃	Dinitrogen trioxide	n2o3
728	C₃H₂N₂	Malononitrile	c3h2n2
729	C₂H₃N₃	1H-1,2,4-Triazole	c288880
730	C₃H₄N₂	1H-Pyrazole	1hpyraz
731	C₄H₅N	(E)-2-Butenenitrile	c627269
732	C₄H₅N	(Z)-2-Butenenitrile	c1190767
733	C₄H₅N	2H-pyrrole	pyrrole2
734	C₄H₅N	3H-pyrrole	pyrrole3
735	C₄H₅N	Cyclopropanecarbonitrile	c5500210
736	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
737	C₃H₆N₂	3-Aminopropionitrile	c151188
738	C₅H₈	Bicyclo[2.1.0]pentane	c185944
739	C₅H₈	Spiropentane	c157404
740	C₄H₉N	Cyclobutylamine	cbam
741	C₄H₉N	Pyrrolidine	pyrrolidine
742	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
743	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
744	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
745	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
746	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
747	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
748	C₃O₂⁺	Carbon suboxide cation	c3o2+
749	CaCO₃	Calcium Carbonate	caco3
750	ONONO	Nitrosyl nitrite	onono
751	PO₄^---	phosphate	po4---
752	SO₄^--	sulfate	so4--
753	HOONO₂	peroxy nitric acid	hoono2
754	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
755	C₃H₂O₂	Propiolic acid	c3h2o2
756	CHOCOOH	oxo acetic acid	oaa
757	H₂SO₄	Sulfuric acid	h2so4
758	H₂SeO₄	Selenic acid	h2seo4
759	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
760	CH₃NO₃	Methyl nitrate	ch3no3
761	H₃PO₄	Phosphoric Acid	h3po4
762	C₄H₄O	Furan	furan
763	C₄H₄O⁺	Furan cation	furan+
764	C₄H₄S	Thiophene	furans
765	C₃H₄O₂	β–Propiolactone	beta
766	C₃H₄O₂	2-Propenoic acid	propenoic2
767	C₃H₄O₂	Methyl glyoxal	megly
768	C₃H₄O₂	propanedial	propanedial
769	C₃H₄O₂	propenalol	propenalol
770	HOCHCCHOH	allenediol	aldiol
771	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
772	C₂H₄O₃	trioxolane124	triox
773	HOCH₂COOH	Hydroxyacetic acid	hac
774	CH₂CHCONH₂	Acrylamide	c79061
775	CH₅N₃S	Hydrazinecarbothioamide	c79196
776	H₂NCH₂COOH	Glycine	glycine
777	C₄H₆O	cis-2-butenal	butenal2c
778	C₄H₆O	Cyclobutanone	cbutone
779	C₄H₆O	Furan, 2,3-dihydro-	furan23h
780	C₄H₆O	Furan, 2,5-dihydro-	furan25h
781	CH₂CHOCHCH₂	Vinyl ether	vinylether
782	CHOCHCHCH₃	2-Butenal	butenal2
783	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
784	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
785	C₂H₆N₂O	Urea, methyl-	c598505
786	C₃H₆O₂	1,3-Dioxolane	dioxolane
787	CH₃COOCH₃	methyl acetate	aame
788	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
789	C₃H₇NO	dimethylformamide	dmf
790	C₃H₇NO	Propanamide	propanam
791	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
792	C₄H₈O	Cyclobutanol	c2919235
793	C₄H₈O	Furan, tetrahydro-	thf
794	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
795	CH₃COCH₂CH₃	2-Butanone	buta2one
796	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
797	CHOCH₂CH₂CH₃	Butanal	butanal
798	C₃H₈O₂	1,3-Propanediol	c504632
799	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
800	C₃H₈O₂	Methane, dimethoxy-	c109875
801	C₃H₈O₂	Propylene glycol	c57556
802	C₃H₈S₂	1,3-Propanedithiol	c109808
803	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
804	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
805	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
806	C₄H₁₀O	Propane, 2-methoxy-	c598538
807	C₄H₁₀O⁺	1-Butanol cation	butanol1+
808	C₂H₅SC₂H₅	Diethyl sulfide	etset
809	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
810	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
811	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
812	FNO₃	Fluorine nitrate	fno3
813	ClONO₂	Chlorine nitrate	clono2
814	TiCl₄	Titanium tetrachloride	ticl4
815	ClO₄^-	perchlorate anion	clo4-
816	BF₄^-	tetrafluoroboron anion	bf4-
817	ClFO₃	Perchloryl fluoride	clfo3
818	SO₂F₂	Sulfuryl fluoride	so2f2
819	SO₂Cl₂	Sulfuryl chloride	so2cl2
820	F₃NO	Nitrogen trifluoride oxide	f3no
821	F₃PO	Phosphoryl fluoride	pf3o
822	Cl₃PO	Phosphoryl chloride	pcl3o
823	CF₄	Carbon tetrafluoride	cf4
824	SiF₄	Silicon tetrafluoride	sif4
825	CFCl₃	Trichloromonofluoromethane	cfcl3
826	CCl₄⁺	Carbon tetrachloride cation	ccl4+
827	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
828	SiCl₄	Silane, tetrachloro-	sicl4
829	CF₃I	trifluoroiodomethane	cf3i
830	CBrCl₃	Methane, bromotrichloro-	cbrcl3
831	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
832	GeCl₄	Germanium Tetrachloride	gecl4
833	CBr₃I	tribromoiododmethane	cbr3i
834	C₂HF₃	Trifluoroethylene	c2hf3
835	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
836	CHClCCl₂	Trichloroethylene	chclccl2
837	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
838	HClO₄	perchloric acid	hclo4
839	HSO₃F	Fluorosulfonic acid	hso3f
840	CF₃OH	trifluoromethanol	cf3oh
841	CHClCCHCl	1,3-dichloroallene	chclcchcl
842	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
843	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
844	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
845	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
846	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
847	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
848	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
849	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
850	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
851	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
852	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
853	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
854	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
855	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
856	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
857	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
858	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
859	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
860	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
861	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
862	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
863	C₄H₉F	1-fluorobutane	butaf1
864	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
865	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
866	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
867	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
868	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
869	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
870	C₆H₄	Benzyne	benzyne
871	C₆H₅	phenyl	phenyl
872	C₆H₅^-	phenyl anion	phenyl-
873	C₆H₆	2,4-Hexadiyne	hexadiyne
874	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
875	C₆H₆⁺	Benzene cation	c6h6+
876	C₆H₈	(E)-hexa-1,3,5-triene	c821078
877	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
878	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
879	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
880	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
881	C₆H₈	3-Methylenecyclopentene	c930267
882	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
883	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
884	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
885	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
886	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
887	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
888	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
889	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
890	C₆H₁₀	1-Hexyne	hexyne1
891	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
892	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
893	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
894	C₆H₁₀	2-Hexyne	c764352
895	C₆H₁₀	cyclohexene	cyclohexene
896	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
897	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
898	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
899	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
900	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
901	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
902	C₆H₁₂	(E)-2-Hexene	e2hexene
903	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
904	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
905	C₆H₁₂	(Z)-hex-2-ene	z2hexene
906	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
907	C₆H₁₂	3-methylenepentane	c760214
908	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
909	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
910	C₆H₁₂	Cyclohexane	cyclohexane
911	C₆H₁₂	Cyclopentane, methyl-	c96377
912	C₆H₁₂	Ethylcyclobutane	c4806615
913	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
914	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
915	C₆H₁₄	Hexane	hexane
916	C₆H₁₄	Pentane, 2-methyl-	penta2
917	C₆H₁₄	Pentane, 3-methyl-	penta3
918	C₄N₂	2-Butynedinitrile	c4n2
919	C₂H₂N₄	sym-tetrazine	ttz
920	C₃H₃N₃	1,3,5-Triazine	triazine135
921	CH₃N₅	5-Aminotetrazole	c4418615
922	C₄H₄N₂	1,3-Diazine	diazine13
923	C₄H₄N₂	Pyrazine	pyrazine
924	C₄H₄N₂	Pyridazine	pyridazine
925	C₄H₄N₂	Succinonitrile	c110612
926	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
927	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
928	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
929	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
930	C₅H₅N	E-2,4-pentadienenitrile	bdcn
931	C₅H₅N	Pyridine	pyridine
932	B₃N₃H₆	borazine	borazine
933	C₆H₆	Fulvene	fulvene
934	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
935	C₅H₇N	(E)-2-Pentenenitrile	c26294984
936	C₅H₇N	(E)-3-Pentenenitrile	c16529661
937	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
938	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
939	C₅H₇N	Cyclobutanecarbonitrile	c4426113
940	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
941	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
942	C₅H₉N	Pentanenitrile	c110598
943	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
944	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
945	C₅H₁₁N	Cyclopentanamine	cypentam
946	C₅H₁₁N	Piperidine	piper
947	C₄H₁₂N₂	1,2-Butanediamine	c4426486
948	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
949	Li₂CO₃	Lithium Carbonate	li2co3
950	Na₂CO₃	Sodium Carbonate	na2co3
951	C₂O₄^--	oxalate anion	c2o4
952	C₂H₃NO₃	Oxamic acid	oxamic
953	C₄H₄O₂	2(5H)-Furanone	furanone
954	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
955	C₂H₄N₂O₂	Oxalamide	oxalamide
956	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
957	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
958	C₄H₅NO	3-Methylisoxazole	isox3m
959	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
960	C₄H₅NS	4-Methylthiazole	c693958
961	C₅H₆O	2-methylfuran	furan2m
962	C₅H₆O	3-Methylfuran	furan3m
963	C₅H₆S	Thiophene, 2-methyl-	c554143
964	C₅H₆S	Thiophene, 3-methyl-	c616444
965	C₄H₆O₂	2,3-Butanedione	c431038
966	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
967	C₄H₆O₂	Crotonic Acid	crot
968	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
969	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
970	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
971	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
972	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
973	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
974	C₄H₆OS	Vinyl sulfoxide	c1115157
975	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
976	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
977	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
978	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
979	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
980	C₄H₇NO	2-Pyrrolidinone	c616455
981	C₄H₇NO	Ethoxyacetonitrile	etoaccn
982	C₄H₇NO	Methacrylamide	c79390
983	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
984	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
985	C₃H₇ONO	Propyl nitrite	prono
986	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
987	CH₃CH(NH₂)COOH	Alanine	alanine
988	CH₃NHCH₂COOH	Sarcosine	sarcosine
989	NH₂CH₂CH₂COOH	β–alanine	betaalanine
990	NH₂COOC₂H₅	Urethane	urethane
991	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
992	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
993	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
994	NH₂CONHC₂H₅	Urea, ethyl-	c625525
995	C₄H₈O₂	1,3-Dioxane	dioxan13
996	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
997	C₄H₈O₂	1,4-Dioxane	dioxan14
998	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
999	C₄H₈OS	s-Ethyl thioacetate	c625605
1000	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1001	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1002	C₄H₉NO	Butanamide	c541355
1003	C₄H₉NO	Propanamide, 2-methyl-	c563837
1004	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1005	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1006	C₅H₁₀O	2-Pentanone	mpk
1007	C₅H₁₀O	Cyclopentanol	c96413
1008	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1009	C₅H₁₀O	Pentanal	pal
1010	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1011	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1012	C₅H₁₀S	Cyclopentanethiol	c1679078
1013	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1014	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1015	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1016	C₄H₁₀O₂	1,3-Butanediol	budiol13
1017	C₄H₁₀O₂	1,4-Butanediol	budiol14
1018	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1019	C₄H₁₀OS	Diethyl sulfoxide	c70291
1020	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1021	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1022	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1023	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1024	C₅H₁₂O	1-Pentanol	pentanol1
1025	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1026	C₅H₁₂O	2-Pentanol	peol2
1027	C₅H₁₂O	3-Pentanol	pentan3ol
1028	C₅H₁₂O	Butane, 1-methoxy-	meobu
1029	C₅H₁₂O	Propane, 1-ethoxy-	proet
1030	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1031	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1032	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1033	C₅H₁₂S	1-Pentanethiol	c110667
1034	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1035	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1036	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1037	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1038	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1039	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1040	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1041	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1042	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1043	B₂F₄	Diboron tetrafluoride	b2f4
1044	C₂F₄	Tetrafluoroethylene	c2f4
1045	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1046	C₂FCl₃	fluorotrichloroethene	c2fcl3
1047	C₂Cl₄	Tetrachloroethylene	c2cl4
1048	AsF₅	Arsenic pentafluoride	asf5
1049	PCl₅	Phosphorus pentachloride	pcl5
1050	SF₅	Sulfur pentafluoride	sf5
1051	SbCl₅	Antimony pentachloride	sbcl5
1052	BrF₅	bromine pentafluoride	brf5
1053	ClF₅	chlorinepentafluoride	clf5
1054	CF₃CHO	trifluoroacetaldehyde	cf3cho
1055	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1056	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1057	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1058	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1059	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1060	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1061	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1062	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1063	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1064	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1065	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1066	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1067	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1068	C₆H₅CH₂	benzyl radical	benzyl
1069	C₆H₅CH₃	toluene	toluene
1070	C₇H₈	cycloheptatriene	cht
1071	C₇H₈	Norbornadiene	norbor
1072	C₇H₈	Quadricyclane	qucy
1073	C₇H₁₂	Norbornane	nor
1074	C₇H₁₄	cycloheptane	c7h14
1075	C₇H₁₆	2-methylhexane	2mhex
1076	C₇H₁₆	3-methylhexane	hex3m
1077	C₇H₁₆	heptane	heptane
1078	C₆H₇N	2-Methylpyridine	mp
1079	C₆H₅NH₂	aniline	aniline
1080	C₆H₁₃N	2-Methylpiperidine	pip2m
1081	C₆H₁₃N	cyclohexanamine	cham
1082	C₆H₁₅N	triethylamine	tea
1083	N₂O₅	Dinitrogen pentoxide	n2o5
1084	C₄H₂O₃	Maleic Anhydride	malan
1085	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1086	C₆H₅O	phenoxy radical	phenoxy
1087	C₅H₅NO	2(1H)-Pyridinone	c72762006
1088	C₅H₅NO	2(3H)-Pyridinone	c9000048
1089	C₅H₅NO	2(5H)-Pyridinone	c9000037
1090	C₅H₅NO	2-Pyridinol	c109104
1091	C₅H₅NO	3(2H)-Pyridinone	c9000004
1092	C₅H₅NO	3(4H)-Pyridinone	c9000026
1093	C₅H₅NO	3(6H)-Pyridinone	c9000015
1094	C₅H₅NO	3-Pyridinol	c109002
1095	C₅H₅NO	4(1H)-Pryidinone	c9000060
1096	C₅H₅NO	4(3H)-Pryidinone	c9000059
1097	C₅H₅NO	4-Pyridinol	c626642
1098	C₆H₅OH	phenol	phenol
1099	C₆H₆O	2,4-Cyclohexadienone	c24599573
1100	C₆H₅SH	Benzenethiol	phsh
1101	C₄H₈O₂S	Sulfolane	sulfolane
1102	CH(C₂H₃)₃	trivinyl methane	tvm
1103	C₆H₁₀O	cyclohexanone	chexo
1104	C₆H₁₂O	hexanal	c6h12o
1105	C₃H₇OC₃H₇	di-n-propyl ether	propr
1106	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1107	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1108	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1109	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1110	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1111	C₆H₅F	Fluorobenzene	bzf
1112	C₆H₅Cl	chlorobenzene	bzcl
1113	C₆H₅Br	bromobenzene	bzbr
1114	C₆H₅CCH	phenylacetylene	phac
1115	C₈H₆	benzocyclobutadiene	bcbd
1116	C₈H₆	Pentalene	pentalene
1117	C₆H₅CHCH₂	Styrene	styrene
1118	C₈H₈	cyclooctatetraene	cot
1119	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1120	CH₃C₆H₄CH₃	meta-xylene	mxylene
1121	CH₃C₆H₄CH₃	paraxylene	pxylene
1122	C₈H₁₈	Octane	c8h18
1123	C₆H₅CN	phenyl cyanide	phcn
1124	C₄O₄^--	squarate dianion	c4o4--
1125	S₈	Octasulfur	s8
1126	C₆H₄O₂	parabenzoquinone	pbq
1127	C₄H₄N₂O₂	Uracil	uracil
1128	C₆H₅OCH₃	Anisole	anisole
1129	C₆H₁₂O₂	Methyl pivalate	c598981
1130	C₆H₁₂O₂	Hexanoic acid	hexa
1131	C₄F₄	tetrafluorcyclobutadiene	c4f4
1132	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1133	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1134	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1135	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1136	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1137	C₂F₆	hexafluoroethane	c2f6
1138	IF₇	Iodine heptafluoride	if7
1139	C₆H₄F₂	metadifluorobenzene	mdfb
1140	C₆H₄F₂	orthodifluorobenzene	odfb
1141	C₉H₈	Indene	indene
1142	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1143	C₉H₁₂	n-propyl benzene	prbz
1144	C₅H₄N₄	purine	purine
1145	C₈H₇N	Indole	indole
1146	C₆H₅NO₂	Nitrobenzene	c6h5no2
1147	C₆H₅COOH	benzoic acid	benzo
1148	CH₃COC₆H₅	acetophenone	acph
1149	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1150	C₁₀H₁₆	adamantane	adamantane
1151	C₆N₄	Tetracyanoethylene	tcne
1152	C₆N₄^-	tetracyanoethylene anion	tcne-
1153	C₄F₆	perfluorobutadiene	c4f6
1154	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1155	C₃F₈	perfluoropropane	c3f8
1156	Fe(CO)₅	Iron pentacarbonyl	ipc
1157	Fe(C₅H₅)₂	ferrocene	fecp2
1158	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1159	C₁₂H₈	Acenaphthylene	acenaph
1160	C₁₂H₁₀	biphenyl	biphenyl
1161	C₁₂H₁₀	Heptalene	heptalene
1162	C₆F₆	hexafluorobenzene	c6f6
1163	C₁₄H₁₀	Anthracene	anth
1164	C₁₄H₁₀	Phenanthrene	phenanthrene
1165	C₁₆H₁₀	Pyrene	pyrene
1166	C₁₈H₁₂	Tetracene	tetracene

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

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