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

List of which calculations are completed at B2PLYP=FULL /6-311G*

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	BeH	beryllium monohydride	²Σ	C_∞v
16	MgH	magnesium monohydride	²Σ	C_∞v
17	TiH	Titanium monohydride	⁴Φ	C_∞v
18	ZnH⁺	Zinc, protonated
19	BeH₂⁺	Beryllium dihydride cation
20	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
21	Al	Aluminum atom	²P	K_h
22	Al^-	Aluminum atom anion	³P	K_h
23	Al⁺	Aluminum atom cation	¹S	K_h
24	Sc	Scandium atom	²D	K_h
25	Sc⁺	Scandium cation	³D	K_h
26	Ga	Gallium atom	²P
27	Ga^-	Gallium atom anion	³P	O_h
28	Ga⁺	Gallium atom cation	¹S
29	BH	Boron monohydride	¹Σ	C_∞v
30	BH	Boron monohydride	³Π	C_∞v
31	ScH	Scandium monohydride	¹Σ	C_∞v
32	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
33	GaH	Gallium monohydride	¹Σ	C_∞v
34	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
35	BH₃⁺	boron trihydride cation	²B₂	C_2v
36	BH₃⁺	boron trihydride cation		C_2v
37	AlH₃	aluminum trihydride	¹A₁^'	D_3h
38	AlH₃^-	aluminum trihydride anion		C_3v
39	ScH₃	Scandium trihydride	¹A₁^'	D_3h
40	ScH₃	Scandium trihydride	¹A₁	C_3v
41	BH₄	borohydride	²B₂	C_2v
42	BH₄^-	borohydride anion	¹A₁	T_d
43	C	Carbon atom	³P₀	K_h
44	C^-	Carbon atom anion	²D	K_h
45	Si	Silicon atom	³P	K_h
46	Si	Silicon atom	¹S	K_h
47	Si^-	Silicon atom anion	⁴S	K_h
48	Ge	Germanium atom	³P	K_h
49	Ge^-	Germanium anion	⁴S	K_h
50	Ge⁺	Germanium cation	²P	K_h
51	CH	Methylidyne	²Π_1/2	C_∞v
52	SiH	Silylidyne	²Π	C_∞v
53	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
54	GeH	germylidene	²Π	C_∞v
55	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
56	CH₂	Methylene	³B₁	C_2v
57	CH₂	Methylene	³Σ_G	D_∞h
58	CH₂	Methylene	¹A₁	C_2v
59	CH₂^-	methylene anion	²B₁	C_2v
60	CH₂⁺	methylene cation	²A₁	C_2v
61	CH₂⁺	methylene cation	²Π	D_∞h
62	GeH₂	germylene	¹A₁	C_2v
63	CH₃	Methyl radical	²A₁	D_3h
64	CH₃^-	methyl anion	¹A₁	C_3v
65	CH₃⁺	methyl cation	¹A₁^'	D_3h
66	SiH₃	Silyl radical	²A₁	C_3v
67	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
68	GeH₃	Germyl radical	²A₁	C_3v
69	GeH₃⁺	germyl cation	¹A₁^'	D_3h
70	CH₄	Methane	¹A₁	T_d
71	CH₄^-	Methane anion	²A₁	T_d
72	CH₄^-	Methane anion	²A₁	C_3v
73	SiH₂D₂	silane-d2
74	SiH₄	Silane	¹A₁	T_d
75	GeH₄	Germane	¹A₁	T_d
76	SiH₅⁺	Silane, protonated
77	N	Nitrogen atom	⁴S	K_h
78	P	Phosphorus atom	⁴S	K_h
79	V	Vanadium atom	⁴F	K_h
80	V⁺	Vanadium atom cation	⁵D	K_h
81	As	Arsenic atomic	⁴S	K_h
82	As^-	Arsenic anion	³P	K_h
83	As⁺	Arsenic cation	³P	K_h
84	PH	phosphorus monohydride	³Σ^-	C_∞v
85	AsH	Arsenic monohydride	³Σ	C_∞v
86	NH₂	Amino radical	²B₁	C_2v
87	NH₂⁺	Amino cation	³B₁	C_2v
88	NH₂⁺	Amino cation	¹A₁	C_2v
89	NH₃	Ammonia	¹A₁	C_3v
90	NH₃^-	Ammonia anion	²A₁	C_3v
91	NH₃⁺	ammonia cation	²A₂^"	D_3h
92	PH₃	Phosphine	¹A₁	C_3v
93	PH₃⁺	Phosphine cation	²A₁	C_3v
94	AsH₃	Arsine	¹A₁	C_3v
95	AsH₃⁺	Arsine cation	²A₁	C_3v
96	AsH₄⁺	Arsonium
97	NH₄	Ammonium radical
98	NH₄⁺	ammonium cation	¹A₁	T_d
99	PH₄	Phosphoranyl radical
100	PH₄⁺	phosphonium cation
101	O	Oxygen atom	³S	K_h
102	S	Sulfur atom	³P	K_h
103	S	Sulfur atom
104	S^-	Sulfur atom anion	²P	K_h
105	S⁺	Sulfur atom cation	⁴S	K_h
106	Se	Selenium atom	³P	K_h
107	Se^-	Selenium atom anion	²P	K_h
108	Se⁺	Selenium atom cation	⁴S	K_h
109	OH	Hydroxyl radical	²Π	C_∞v
110	OH^-	hydroxide anion	¹Σ	C_∞v
111	OH⁺	hydoxyl cation	³Σ	C_∞v
112	HS	Mercapto radical	²Π	C_∞v
113	HS^-	mercapto anion	¹Σ	C_∞v
114	HS⁺	sulfur monohydride cation	³Σ	C_∞v
115	CrH	Chromium hydride	⁶Σ	C_∞v
116	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
117	HSe	Selenium monohydride	²Π	C_∞v
118	HSe^-	selenium monohydride anion	¹Σ	C_∞v
119	HSe⁺	selenium monohydride cation	³Σ	C_∞v
120	H₂O	Water	¹A₁	C_2v
121	H₂O^-	water anion	²A₁	C_2v
122	H₂O^-	water anion	²A^'	C_s
123	H₂O⁺	water cation	²B₁	C_2v
124	HDO	Water-d1	¹A₁	C_2v
125	H₂S	Hydrogen sulfide	¹A₁	C_2v
126	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
127	H₂Se	Hydrogen selenide	¹A₁	C_2v
128	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
129	H₃O⁺	hydronium cation	¹A₁	C_3v
130	H₃S⁺	Sulfonium cation	¹A₁	C_3v
131	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
132	F	Fluorine atom	²P	K_h
133	F^-	Fluorine atom anion	¹S	K_h
134	F⁺	Fluorine atom cation	³S	K_h
135	F⁺	Fluorine atom cation	¹D	K_h
136	Cl	Chlorine atom	²P	K_h
137	Cl^-	Chlorine atom anion	¹S	K_h
138	Cl⁺	Chlorine atom cation	³P	K_h
139	Cl⁺	Chlorine atom cation	¹D	K_h
140	Br	Bromine atom	²P	K_h
141	Br^-	Bromine atom anion	¹S	K_h
142	Br⁺	Bromine atom cation	³P	K_h
143	HF	Hydrogen fluoride	¹Σ	C_∞v
144	HF^-	hydrogen fluoride anion	²Σ	C_∞v
145	HF⁺	hydrogen fluoride cation	²Π	C_∞v
146	HCl	Hydrogen chloride	¹Σ	C_∞v
147	HCl^-	hydrogen chloride anion	²Σ	C_∞v
148	HCl⁺	hydrogen chloride cation	²Π	C_∞v
149	HBr	hydrogen bromide	¹Σ	C_∞v
150	HBr^-	hydrogen bromide anion	²Σ	C_∞v
151	HBr⁺	hydrogen bromide cation	²Π	C_∞v
152	HI⁺	Hydrogen iodide cation
153	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
154	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
155	H₂I⁺	Iodonium
156	Ne	Neon atom	¹S	K_h
157	Ne	Neon atom
158	Kr	Krypton atom	¹S	K_h
159	Kr⁺	Krypton cation	²P	K_h
160	HeLi⁺	Helium Lithium cation
161	NeH	neon hydrogen	²Σ	C_∞v
162	ArH⁺	Argon hydride cation	¹Σ	C_∞v
163	KrH⁺	Protonated Krypton	¹Σ	C_∞v
164	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
165	NaLi	lithium sodium	¹Σ	C_∞v
166	Na₂	Sodium diatomic	¹Σ_g	D_∞h
167	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
168	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
169	NaK⁺	Sodium Potassium diatomic cation		1
170	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
171	BeMg	Beryllium Magnesium	¹Σ	C_∞v
172	LiB	Lithium boride	³Π	C_∞v
173	LiAl	Lithium Aluminum
174	NaAl	Sodium aluminum	¹Σ	C_∞v
175	BeB	Beryllium monoboride	²Π	C_∞v
176	B₂	Boron diatomic	³Σ_g	D_∞h
177	B₂	Boron diatomic	¹Σ_g	D_∞h
178	B₂	Boron diatomic	⁵Σ_u	D_∞h
179	B₂⁺	Boron diatomic cation	²Π	D_∞h
180	BAl	Boron Aluminum	³Σ	C_∞v
181	BGa	Boron Gallium	³Σ	C_∞v
182	AlGa	Aluminum Gallium	³Σ	C_∞v
183	AlGa	Aluminum Gallium	¹Σ	C_∞v
184	Ga₂	Gallium diatomic	³P_iu
185	HBBH	Diborane(2)	³Σ_G	D_∞h
186	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
187	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
188	B₂H₆	Diborane	¹A_g	D_2h
189	B₂H₆⁺	Diborane cation
190	Al₂H₆	dialane	¹A_G	D_2h
191	Ga₂H₆	digallane	¹A_G	D_2h
192	BeC	Beryllium Carbide	³Σ^-	C_∞v
193	BeC	Beryllium Carbide
194	CaC	Calcium monocarbide
195	AlC	Aluminum carbide	⁴Σ	C_∞v
196	BSi	Boron silicide	⁴Σ	C_∞v
197	BSi	Boron silicide	²Σ	C_∞v
198	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
199	C₂	Carbon diatomic	³Σ_g^-
200	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
201	SiC	silicon monocarbide	³Σ	C_∞v
202	SiC	silicon monocarbide	¹Σ	C_∞v
203	GeC	Germanium monocarbide	¹Σ	C_∞v
204	SiGe	Silicon Germanium
205	C₂H	Ethynyl radical	²Σ	C_∞v
206	C₂H^-	Ethynyl anion	¹Σ	C_∞v
207	C₂H₂	Acetylene	¹Σ_g	D_∞h
208	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
209	C₂H₂⁺	acetylene cation
210	H₂CC^-	vinylidene anion
211	HCCH^-	acetylene anion
212	HCCH^-	acetylene anion
213	Si₂H₂	disilyne
214	Si₂H₂	disilyne
215	Si₂H₂	disilyne
216	Si₂H₂	disilyne
217	CH₃Li	methyl lithium	¹A₁	C_3v
218	CH₂BH	methyleneborane	¹A₁	C_2v
219	C₂H₃	vinyl	²A^'	C_s
220	C₂H₃^-	vinyl anion	¹A^'	C_s
221	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
222	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
223	C₂H₄	Ethylene	¹A_g	D_2h
224	C₂H₄^-	Ethylene anion	²A_g	C_2h
225	C₂H₄⁺	Ethylene cation	²B₃	D₂
226	Si₂H₄	Disilene
227	Si₂H₄	Disilene
228	Si₂H₄	Disilene
229	CH₃BH₂	methylborane	¹A^'	C_s
230	C₂H₅	Ethyl radical	²A^'	C_s
231	C₂H₆	Ethane	¹A_1g	D_3d
232	Si₂H₆	disilane	¹E_u	D_3d
233	LiN	Lithium Nitride	³Σ	C_∞v
234	LiP	Lithium monophosphide
235	LiP	Lithium monophosphide
236	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
237	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
238	MgN	Magnesium Nitride
239	MgN	Magnesium Nitride
240	BP	Boron monophosphide	³Π	C_∞v
241	BP	Boron monophosphide	¹Σ	C_∞v
242	AlP	Aluminum monophosphide	³Σ	C_∞v
243	AlP	Aluminum monophosphide	³Π	C_∞v
244	AlP	Aluminum monophosphide	¹Σ	C_∞v
245	GaP	Gallium monophosphide	³Σ	C_∞v
246	GaP	Gallium monophosphide	¹Σ	C_∞v
247	GaAs	Gallium arsenide	³Π
248	GaAs	Gallium arsenide	¹Σ
249	BN	boron nitride	³Π	C_∞v
250	BN	boron nitride	¹Σ	C_∞v
251	CN	Cyano radical	²Σ	C_∞v
252	CN^-	cyanide anion	¹Σ	C_∞v
253	SiP	Silicon monophosphide	²Π	C_∞v
254	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
255	N₂	Nitrogen diatomic
256	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
257	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
258	PN	Phosphorus mononitride	¹Σ	C_∞v
259	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
260	HCN	Hydrogen cyanide	¹Σ	C_∞v
261	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
262	HNC⁺	hydrogen isocyanide cation
263	HCP⁺	Phosphaethyne cation
264	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
265	LiNH₂	lithium amide
266	HBNH	Boranimine	¹Σ	C_∞v
267	H₂NN	Isodiazene
268	N₂H₂	(E)-diazene	¹A_g	C_2h
269	N₂H₂	(Z)-Diazene	¹A₁	C_2v
270	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
271	CH₂NH	Methanimine	¹A^'	C_s
272	CH₂NH⁺	Methanimine cation
273	CHNH₂	aminomethylene
274	CHNH₂⁺	Aminocarbene cation
275	CH₂PH	Phosphaethene	¹A^'	C_s
276	BH₂NH₂	Boranamine
277	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
278	N₂H₄	Hydrazine	¹A	C₂
279	N₂H₄⁺	hydrazine cation	²A_G	C_2h
280	CH₃NH₂	methyl amine	¹A^'	C_s
281	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
282	SiH₃NH₂	Silane, amino
283	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
284	BH₃PH₃	borane phosphine
285	BH₃NH₃	borane ammonia	¹A₁	C_3v
286	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
287	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
288	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
289	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
290	N₂H₇⁺	ammonia ammonium dimer
291	LiO	lithium oxide	²Σ	C_∞v
292	LiS	Lithium monosulfide	²Π	C_∞v
293	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
294	NaO	sodium monoxide	²Σ	C_∞v
295	KO	Potassium monoxide	²Σ	C_∞v
296	KO⁺	Potassium monoxide cation	³Σ	C_∞v
297	NaS	Sodium sulfide	²Π	C_∞v
298	LiSe	Lithium monoselenide
299	CaO	Calcium monoxide	¹Σ	C_∞v
300	CaS	Calcium sulfide	¹Σ	C_∞v
301	BO	boron monoxide	²Σ	C_∞v
302	ScO	Scandium monoxide	²Σ	C_∞v
303	GaO	Gallium monoxide	²Σ	C_∞v
304	GaS	Gallium monosulfide
305	CO	Carbon monoxide	¹Σ	C_∞v
306	CO^-	carbon monoxide anion	²Π	C_∞v
307	CO⁺	carbon monoxide cation	²Σ	C_∞v
308	SiO	Silicon monoxide	¹Σ	C_∞v
309	SiS	silicon monosulfide	¹Σ	C_∞v
310	TiO	Titanium monoxide	³Δ	C_∞v
311	CSe	Carbon monoselenide	¹Σ	C_∞v
312	GeO	Germanium monoxide	¹Σ	C_∞v
313	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
314	GeS	Germanium monosulfide	¹Σ	C_∞v
315	SiSe	Silicon Monoselenide
316	SiSe⁺	Silicon Monoselenide cation
317	GeSe	Germanium monoselenide
318	NO	Nitric oxide	²Π	C_∞v
319	NO^-	nitric oxide anion	³Σ	C_∞v
320	NO⁺	nitric oxide cation	¹Σ	C_∞v
321	NS	Mononitrogen monosulfide	²Π	C_∞v
322	PO	Phosphorus monoxide	²Π	C_∞v
323	PS	phosphorus sulfide	²Σ	C_∞v
324	VO	Vanadium monoxide	⁴Σ^-
325	NSe	Nitrogen monoselenide	²Π	C_∞v
326	AsS	Arsenic monosulfide	²Π	C_∞v
327	PSe	Phosphorus monoselenide	²Π	C_∞v
328	AsSe	Arsenic monoselenide	²Π	C_∞v
329	O₂	Oxygen diatomic	³Σ_g	D_∞h
330	O₂^-	oxygen diatomic anion	²Π	D_∞h
331	O₂^--	dioxygen dianion
332	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
333	SO	Sulfur monoxide	³Σ	C_∞v
334	SO	Sulfur monoxide	¹Σ	C_∞v
335	SO⁺	sulfur monoxide cation	²Π	C_∞v
336	S₂	Sulfur diatomic	³Σ_g	D_∞h
337	SeO	Selenium monoxide	³Σ	C_∞v
338	Se₂	Selenium diatomic	³Σ_g	D_∞h
339	LiOH	lithium hydroxide	¹Σ	C_∞v
340	KOH	Potassium hydroxide	¹Σ	C_∞v
341	BeOH	beryllium monohydroxide	²A^'	C_s
342	BeOH	beryllium monohydroxide	²Σ	C_∞v
343	HBO	Boron hydride oxide	¹Σ	C_∞v
344	HBS	hydrogen boron sulfide	¹Σ	C_∞v
345	COH	Hydroxymethylidyne
346	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
347	HCO	Formyl radical	²A^'	C_s
348	HCO^-	formyl anion	¹A^'	C_s
349	HCO⁺	Formyl cation	¹Σ	C_∞v
350	HNO	Nitrosyl hydride	¹A^'	C_s
351	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
352	NOH	Hydroxyimidogen	³A^"	C_s
353	NOH⁺	O-protonated nitric oxide	²A^'	C_s
354	HO₂	Hydroperoxy radical	²A^"	C_s
355	HO₂⁺	Hydroperoxy cation	³A^"	C_s
356	HSO⁺	Sulfur Monoxide, S-protonated
357	SOH	Sulfur Hydroxide
358	SOH⁺	Sulfur Monoxide, protonated
359	H₂CO	Formaldehyde	¹A₁	C_2v
360	H₂CO^-	formaldehyde anion	²A^'	C_s
361	H₂CO^-	formaldehyde anion
362	H₂CO⁺	formaldehyde cation	²B₂	C_2v
363	H₂CS	Thioformaldehyde	¹A₁	C_2v
364	H₂CS^-	thioformaldehyde anion
365	H₂CS^-	thioformaldehyde anion
366	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
367	H₂CSe	Selenoformaldehyde
368	H₂NO	nitroxide	²B₁	C_2v
369	H₂NO	nitroxide	²A^'	C_s
370	H₂O₂	Hydrogen peroxide	¹A	C₂
371	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
372	H₂OO	water oxide
373	HOSH	hydrogen thioperoxide
374	H₂S₂	Disulfane	¹A	C₂
375	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
376	H₂Se₂	hydrogen diselenide
377	CH₂OH	Hydroxymethyl radical	²A	C₁
378	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
379	CH₃O^-	methoxy anion	¹A₁	C_3v
380	CH₃O⁺	Methoxy cation	³A₁	C_3v
381	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
382	NH₂OH	hydroxylamine	¹A^'	C_s
383	NH₂OH⁺	Hydroxylamine cation
384	NH₂SH	Thiohydroxylamine
385	NH₂SH	Thiohydroxylamine
386	NH₃S	sulfidoazane
387	CH₃OH	Methyl alcohol	¹A^'	C_s
388	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
389	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
390	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
391	CH₃SH	Methanethiol	¹A^'	C_s
392	CH₃SH⁺	Methanethiol cation	²A^"	C_s
393	SiH₃OH	silanol
394	NH₂OH₂⁺	protonated hydroxylamine
395	NH₃OH⁺	N-protonated hydroxylamine
396	H₂OH₂O	water dimer	¹A^'	C_s
397	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
398	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
399	LiF	lithium fluoride	¹Σ	C_∞v
400	LiCl	lithium chloride	¹Σ	C_∞v
401	NaF	sodium fluoride	¹Σ	C_∞v
402	NaF⁺	sodium fluoride cation	²Σ	C_∞v
403	NaCl	Sodium Chloride	¹Σ	C_∞v
404	LiBr	Lithium Bromide	¹Σ	C_∞v
405	LiI	Lithium Iodide
406	NaI	Sodium Iodide
407	LiF⁺	lithium fluoride cation	²Π	C_∞v
408	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
409	TiCl	Titanium Monochloride	⁴Σ	C_∞v
410	ZnF	Zinc monofluoride	²Σ	C_∞v
411	CaBr	Calcium monobromide
412	BF	Boron monofluoride	¹Σ	C_∞v
413	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
414	AlCl	Aluminum monochloride	¹Σ	C_∞v
415	ScF	Scandium monofluoride	¹Σ	C_∞v
416	GaF	Gallium monofluoride	¹Σ	C_∞v
417	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
418	AlBr	Aluminum monobromide
419	GaCl	Gallium monochloride	¹Σ_G	C_∞v
420	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
421	GaBr	Gallium monobromide
422	CF	Fluoromethylidyne	²Π	C_∞v
423	SiF	silicon monofluoride	²Π	C_∞v
424	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
425	SiCl	Clorosilylidyne	²Π	C_∞v
426	CBr	Carbon monobromide	²Π	C_∞v
427	GeF	Germanium monofluoride	²Π	C_∞v
428	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
429	GeCl	Germanium monochloride	²Π	C_∞v
430	GeCl⁺	Germanium monochloride cation
431	SiBr	Silicon monobromide	²Π	C_∞v
432	SiBr⁺	Silicon monobromide cation
433	NCl	nitrogen monochloride	³Σ	C_∞v
434	AsF	Arsenic monofluoride	³Σ	C_∞v
435	AsCl	Arsenic monochloride	³Σ	C_∞v
436	PBr	Phosphorus monobromide
437	FO	Oxygen monofluoride	²Π	C_∞v
438	ClO	Monochlorine monoxide	²Π	C_∞v
439	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
440	SF	Monosulfur monofluoride	²Π	C_∞v
441	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
442	SCl	sulfur monochloride	²Π	C_∞v
443	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
444	BrO	Bromine monoxide	²Π	C_∞v
445	BrO⁺	Bromine monoxide cation
446	SeF	Selenium monofluoride	²Π	C_∞v
447	SBr	Sulfur monobromide radical
448	SBr⁺	Sulfur monobromide cation
449	SeCl	Selenium monochloride	²Π	C_∞v
450	SeBr	Selenium monobromide
451	BrCl	Bromine monochloride	¹Σ	C_∞v
452	F₂	Fluorine diatomic	¹Σ_g	D_∞h
453	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
454	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
455	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
456	ClF⁺	clorine monofluoride cation	²Π	C_∞v
457	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
458	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
459	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
460	BrF	Bromine monofluoride	¹Σ	C_∞v
461	Br₂	Bromine diatomic	¹Σ_g	D_∞h
462	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
463	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
464	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
465	HCF	Fluoromethylene	¹A^'	C_s
466	HCF	Fluoromethylene	³A^"	C_s
467	HSiF	fluorosilylene
468	HSiCl	Chlorosilylene
469	HSiBr	monobromosilylene
470	HOF	Hypofluorous acid	¹A^'	C_s
471	HOCl	hypochlorous acid	¹A^'	C_s
472	HOCl⁺	hypochlorous acid cation
473	HOBr	Hypobromous acid	¹A^'	C_s
474	F₂H⁺	Fluorine, protonated	¹A^'	C_s
475	ClFH⁺	Chlorine fluoride, F-protonated
476	FClH⁺	Chlorine fluoride, Cl-protonated
477	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
478	CH₂Br	bromomethyl radical
479	CH₂F	fluoromethyl radical	²A	C_s
480	CH₂F⁺	fluoromethyl cation
481	CH₂Cl⁺	chloromethyl cation
482	CH₂Cl	chloromethyl radical	²A^'	C_s
483	CH₂Cl	chloromethyl radical	²B₁	C_2v
484	NH₂Cl	chloramine	¹A^'	C_s
485	CH₃F⁺	methyl fluoride cation
486	CD₃F	methylfluoride-d3	¹A₁	C_3v
487	CH₃F	Methyl fluoride	¹A₁	C_3v
488	CH₃Cl	Methyl chloride	¹A₁	C_3v
489	CH₃Cl⁺	Methyl chloride cation
490	SiH₃F	monofluorosilane	¹A₁	C_3v
491	SiH₃Cl	chlorosilane	¹A₁	C₁
492	CH₃Br	methyl bromide	¹A₁	C_3v
493	GeH₃F	monofluorogermane
494	GeH₃Cl	monochlorogermane
495	SiH₃Br	bromosilane	¹A₁	C_3v
496	NH₃Cl⁺	protonated monochloroammonia
497	CH₃ClH⁺	methyl chloride, protonated
498	NH₄Cl	Ammonium chloride
499	LiNe⁺	Lithium Neon cation
500	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
501	Ar₂	Argon diatomic	¹S_g	D_∞h
502	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
503	Li₃	Lithium trimer	²B₂	C_2v
504	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
505	C₃	carbon trimer	¹Σ_g	D_∞h
506	C₃	carbon trimer	¹A₁	C_2v
507	SiC₂	Silicon dicarbide
508	C₃H₃	cyclopropenyl radical	²A^'	C_s
509	C₃H₄	cyclopropene	¹A₁	C_2v
510	CH₂CCH₂	allene	¹A₁	D_2d
511	CH₃CCH	propyne	¹A^'	C_3v
512	C₃H₅	Allyl radical	²A₂	C_2v
513	C₃H₅	Allyl radical	²A^"	C_s
514	C₃H₆	Cyclopropane	¹A₁^'	D_3h
515	CH₂CHCH₃	Propene	¹A^'	C_s
516	C₃H₇	n-Propyl radical	²A^"	C₁
517	C₃H₇⁺	cyclopropane, protonated
518	CH₃CHCH₃	Isopropyl radical	²A	C₂
519	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
520	C₃H₈	Propane	¹A₁	C_2v
521	Si₃H₈	trisilane
522	LiCN	lithium cyanide	¹Σ	C*V LiCN
523	LiCN	lithium cyanide	¹A^'	C_s
524	LiCN	lithium cyanide	¹Σ	C*V LiNC
525	NaCN	Sodium Cyanide	¹Σ	C_∞v
526	NaCN	Sodium Cyanide	¹A	C_s
527	NaCN	Sodium Cyanide	¹Σ	C_∞v
528	KCN	Potassium cyanide	¹Σ	C_∞v
529	KCN	Potassium cyanide	¹Σ	C_∞v
530	KCN	Potassium cyanide	¹A^'	C_s
531	ZnCN	Zinc monocyanide	²Σ	C_∞v
532	ZnNC	Zinc isocyanide	²Σ	C_∞v
533	AlCN	Aluminum monocyanide
534	AlNC	Aluminum isocyanide
535	CNN	Diazocarbene
536	N₃	azide radical	²Π_g	D_∞h
537	N₃⁺	azide cation	³Σ_g	D_∞h
538	N₃⁺	azide cation	³Σ	C_∞v
539	HCCN	cyanomethylene	³A^"	C_s
540	HCCN	cyanomethylene	³Σ	C_∞v
541	HCCN	cyanomethylene
542	HN₃	hydrogen azide	¹A^'	C_s
543	HN₃⁺	Hydrazoic acid cation
544	HNCNH	diiminomethane	¹A	C₂
545	NH₂CN	cyanamide	¹A₁	C_2v
546	HNNNH⁺	1,2-Triazadienium
547	NH₂NN⁺	hydrazoic acid, protonated
548	CH₃CN	Acetonitrile	¹A₁	C_3v
549	CH₃CN^-	acetonitrile anion	²E	C_3v
550	CH₃CN^-	acetonitrile anion	²A^'	C_s
551	CHNCH₂	2H-Azirine
552	CHNHCH	1H-Azirine
553	H₂CCNH	Ethenimine
554	H₂CNCH	methyleneaminomethylene
555	HCCNH₂	Ethynamine
556	HCNCH₂⁺	2H-Azirine cation
557	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
558	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
559	NH₂CNH⁺	cyanamide, cn protonated
560	NH₃CN⁺	cyanamide, amine protonated
561	CH₂CHNH	vinylazine	²A^"	CS cis
562	CH₂CHNH	vinylazine	²A^"	CS trans
563	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
564	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
565	CH₃CH₂NH₂	Ethylamine
566	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
567	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
568	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
569	Li₂O	dilithium oxide	¹Σ_g	D_∞h
570	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
571	Li₂S	dilithium sulfide	¹A₁	C_2v
572	Na₂O	disodium monoxide	¹Σ_g	Linear
573	Na₂O	disodium monoxide	¹A₁	C_2v
574	Na₂S	Sodium sulfide
575	Na₂S	Sodium sulfide
576	LiO₂	Lithium dioxide
577	NaO₂	Sodium superoxide
578	CCO	Dicarbon monoxide	³Σ	C_∞v
579	CCO	Dicarbon monoxide	¹Π	C_∞v
580	NCO	isocyanato radical	²Π	C_∞v
581	N₂O	Nitrous oxide	¹Σ	C_∞v
582	N₂O^-	Nitrous oxide anion	²A^'	C_s
583	CO₂	Carbon dioxide	¹Σ_g	D_∞h
584	OCS	Carbonyl sulfide	¹Σ	C_∞v
585	CS₂	Carbon disulfide	¹Σ_g	D_∞h
586	CS₂^-	Carbon disulfide anion	²A₁	C_2v
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	CHONH₂	formamide	¹A^'	Planar
636	CHONH₂	formamide	¹A	Non-Planar
637	CNOH₃	1,2-oxaziridine	¹A	C₁
638	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
639	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
640	CHSNH₂	thioformamide
641	NHCHSH	Methanimidothioic acid
642	C₂H₄O	Ethylene oxide	¹A₁	C_2v
643	C₂H₄O⁺	ethylene oxide cation
644	CH₃CHO	Acetaldehyde	¹A^'	C_s
645	CH₃CHO⁺	acetaldehyde cation
646	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
647	C₂H₄S	Thiirane	¹A₁	C_2v
648	CH₂CHSH	Ethenethiol
649	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
650	NH₂CHOH⁺	Formamide, O-protonated
651	CH₃SSH	Hydrogen methyl disulfide
652	HSCH₂SH	Methanedithiol
653	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
654	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
655	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
656	NH₂CH₂OH	aminomethanol
657	CH₃CH₂OH	Ethanol	¹A^'	C_s
658	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
659	CH₃CH₂SH	ethanethiol	¹A^'	C_s
660	CH₃CH₂SH	ethanethiol	¹A	C₁
661	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
662	CH₃SCH₃⁺	dimethyl sulfide cation
663	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
664	CuF₂	Copper difluoride	²Π_g	D_∞h
665	CNF	iso cyanogen fluoride	¹Σ	C_∞v
666	BrCN	Cyanogen bromide	¹Σ	C_∞v
667	ICN	Cyanogen iodide	¹Σ	C_∞v
668	FBO	Boron monofluoride monoxide
669	BeBr₂	Beryllium bromide
670	CaBr₂	Calcium dibromide
671	FCO	Carbonyl fluoride	²A^'	C_s
672	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
673	ClCO	carbonyl monochloride	²A^'	C_s
674	BF₂	Boron difluoride radical	²A₁	C_2v
675	FNO	Nitrosyl fluoride	¹A^'	C_s
676	ClNO	Nitrosyl chloride	¹A^'	C_s
677	FNS	Thionitrosyl fluoride	¹A^'	C_s
678	FSN	Thiazyl fluoride	¹A^'	C_s
679	OPCl	Phosphorus oxychloride
680	CF₂	Difluoromethylene	¹A₁	D_∞h
681	CFCl	chlorofluoromethylene	¹A^'	C_s
682	SiF₂	Silicon difluoride	¹A₁	C_2v
683	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
684	GeCl₂	Germanium dichloride	¹A₁	C_2v
685	CBr₂	dibromomethylene	¹A₁	C_2v
686	CBr₂	dibromomethylene	³B₁	C_2v
687	FOO⁺	Fluorine dioxide cation
688	OClO	Chlorine dioxide	²B₁	D_∞h
689	OClO^-	Chlorine dioxide anion	¹A^'	C_s
690	ClSO	Sulfur chloride oxide	²A^"	C_s
691	BrOO	Bromine dioxide
692	OBrO	Bromine dioxide radical	²B₁	C_2v
693	PF₂	Phosphorus difluoride
694	PF₂⁺	Phosphorus difluoride cation
695	FClO	chlorosyl fluoride	¹A^'	C_s
696	ClOF	Chlorine hypofluorite	¹A^'	C_s
697	SF₂	sulfur difluoride	¹A₁	C_2v
698	SeF₂	Selenium difluoride
699	SeCl₂	Selenium Dichloride
700	SBr₂	Sulfur dibromide
701	SeBr₂	Selenium dibromide
702	Br₃^-	tribromide anion
703	SFCl	Sulfur chloride fluoride
704	HCCF	Fluoroacetylene	¹Σ	C_∞v
705	HCCCl	Chloroacetylene	¹Σ	C_∞v
706	HCCBr	bromoacetylene	¹Σ	C_∞v
707	HFCO⁺	formyl fluoride cation	²A^'	C_s
708	CHCl₂	dichloromethyl radical	²B₁	C_2v
709	CHCl₂	dichloromethyl radical	²A^'	C_s
710	CHF₂	difluoromethyl radical	²A	C_s
711	CHF₂⁺	difluoromethyl cation
712	CHFCl	Chlorofluoromethyl radical
713	CHFCl⁺	Chlorofluoromethyl cation
714	CHCl₂⁺	dichloromethyl cation
715	CHBr₂	dibromomethyl radical
716	NHF₂	difluoramine
717	NHCl₂	dichloroamine
718	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
719	SiH₂F₂	difluorosilane
720	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
721	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
722	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
723	CH₂FI	fluoroiodomethane
724	CH₂Br₂	dibromomethane	¹A₁	C_2v
725	CH₂I₂	Diiodomethane
726	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
727	CH₃MgBr	Methyl Magnesium Bromide
728	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
729	CH₂FOH	fluoromethanol
730	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
731	CHClCH₃	1-chloroethyl radical	²A	C₁
732	C₂H₅Br	Ethyl bromide	¹A^'	C_s
733	C₂H₅I	Ethyl iodide
734	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
735	C₄	Carbon tetramer	³Σ_g	D_∞h
736	C₄	Carbon tetramer
737	C₄H₂	Diacetylene	¹Σ_g	D_∞h
738	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
739	C₄H₄	Tetrahedrane
740	C₄H₆	1-Methylcyclopropene	¹A	C₁
741	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
742	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
743	C₄H₈	methylcyclopropane	¹A^'	C_s
744	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
745	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
746	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
747	Li₃N	trilithium nitride	¹A^'	D_3h
748	Li₃N	trilithium nitride	¹A₁	C_3v
749	C₂N₂	Cyanogen	¹Σ_g	D_∞h
750	As₄	Arsenic tetramer	¹A₁	T_d
751	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
752	H₂CNCN	cyanamide, methylene
753	HNCCNH	Ethenediimine
754	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
755	CH₃N₃	methyl azide	¹A^'	C_s
756	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
757	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
758	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
759	C₂H₅CN	ethyl cyanide	¹A^'	C_s
760	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
761	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
762	H₂NCHCHNH₂	diaminoethylene
763	CH₇N₃	triaminomethane
764	C₄H₈	cyclobutane	¹A₁	D_2d
765	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
766	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
767	N(SiH₃)₃	trisilylamine
768	(CH₃)₃NH⁺	protonated trimethyl amine
769	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
770	K₂O₂	dipotassium dioxide
771	C₃O	Tricarbon monoxide	¹Σ	C_∞v
772	ONNO	NO dimer	¹A_g	trans C2H
773	ONNO	NO dimer	¹A₁	cis C2V
774	S₂N₂	Disulfur dinitride	¹A_G	D_2h
775	CS₃^--	Carbonotrithioate
776	NO₃^-	nitrate anion	¹A₁^'	D_3h
777	SO₃	Sulfur trioxide	¹A₁^'	D_3h
778	SO₃^--	Sulfate dianion
779	S₄	Sulfur tetramer
780	S₄	Sulfur tetramer
781	S₄	Sulfur tetramer
782	HNO₃	Nitric acid	¹A^'	C_s
783	NH₂NO₂	nitramide	¹A^'	C_s
784	C₃H₂O	Propadienal
785	C₃H₂O	Propadienal
786	C₂H₂O₂	Ethanedial	¹A_g	C_2h
787	H₂SO₃	Sulfurous acid	¹A^'	C_s
788	C₂H₃NO	Nitrosoethylene
789	CH₃NCO	methylisocyante
790	HOCH₂CN	cyanomethanol
791	CH₃NO₂	Methane, nitro-	¹A^'	C_s
792	NH₂COOH	Carbamic acid	¹A^'	C_s
793	NH₂COOH	Carbamic acid	¹A	C₁
794	H₃AlO₃	Aluminum hydroxide
795	CH₂CHCHO	Acrolein	¹A^'	C_s
796	CH₂CHCHO	Acrolein
797	NH₂CONH₂	Urea	¹A₁	C_2v
798	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
799	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
800	CH₃COCH₂	Acetonyl radical	²A^"	C_s
801	CH₂C(OH)NH₂	1-amino vinyl alchohol
802	CH₃C(OH)=NH	Ethaninidic acid
803	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
804	HCONHCH₃	N-methylformamide	¹A^'	CS cis
805	HCONHCH₃	N-methylformamide	¹A^'	CS trans
806	CH₃CSNH₂	Ethanethioamide
807	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
808	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
809	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
810	C₃H₅OH	Cyclopropanol	¹A	C₁
811	C₃H₆O	2-Propen-1-ol	¹A	C₁
812	C₃H₆O	Acetone enol	¹A^'	C_s
813	C₃H₆O	Oxetane	¹A₁	C_2v
814	C₃H₆O	Oxetane	¹A^'	C_s
815	CH₃CH₂CHO	Propanal	¹A^'	C_s
816	CH₃COCH₃	Acetone	¹A₁	C_2v
817	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
818	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
819	C₃H₇OH	1-Propanol
820	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
821	Li₂F₂	Lithium fluoride dimer
822	FNO₂	Nitryl fluoride	¹A₁	C_2v
823	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
824	ClONO	chlorine nitrite	¹A^'	CS cis
825	CF₂O	Carbonic difluoride	¹A₁	C_2v
826	CF₂O⁺	Carbonic difluoride cation
827	BF₃⁺	boron trifluoride cation	²B₂	C_2v
828	BF₃⁺	boron trifluoride cation
829	BClF₂	Chlorodifluoroborane
830	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
831	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
832	BCl₃⁺	Boron Trichloride cation
833	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
834	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
835	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
836	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
837	CF₂Cl	difluorochloromethyl radical
838	SiF₃	Silicon trifluoride radical	²A₁	C_3v
839	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
840	CFCl₂	dichlorofluoromethyl radical
841	CBr₃	tribromomethyl radical
842	ClO₂F	Chloryl fluoride	¹A^'	C_s
843	ClOOCl	Dichlorine dioxide	¹A	C₂
844	SSCl₂	Thiothionyl chloride
845	NF₃	Nitrogen trifluoride	¹A₁	C_3v
846	NCl₃	nitrogen trichloride	¹A₁	C_3v
847	AsCl₃	Arsenous trichloride	¹A₁	C_3v
848	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
849	NI₃	Nitrogen triiodide
850	PI₃	Phosphorus triiodide
851	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
852	ClF₃	Chlorine trifluoride	¹A₁	C_2v
853	HClO₃	Chloric Acid	¹A^'	C_s
854	HClO₃	Chloric Acid	¹A	C₁
855	CHF₃	Methane, trifluoro-	¹A₁	C_3v
856	SiHF₃	trifluorosilane
857	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
858	CHFClBr	fluorochlorobromomethane	¹A	C₁
859	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
860	CHBr₂F	dibromofluoromethane
861	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
862	AsF₃H⁺	Arsenic trifluoride, protonated
863	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
864	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
865	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
866	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
867	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
868	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
869	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
870	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
871	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
872	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
873	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
874	CH₂BrCH₂Cl	1-bromo-2-chloroethane
875	CH₂BrCH₂Cl	1-bromo-2-chloroethane
876	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
877	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
878	CH₂CHCH₂F	Allyl Fluoride
879	CH₂CHCH₂F	Allyl Fluoride
880	CH₃CHCHF	trans-1-Fluoro-1-propene
881	CH₂FCH₂OH	2-fluoroethanol
882	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
883	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
884	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
885	CH₂FCH₂CH₃	1-Fluoropropane
886	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
887	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
888	B₅H₉	pentaborane9
889	C₅H₄	pentatetraene
890	C₅H₆	Propellane	¹A₁	D_3h
891	C₅H₈	Bicyclo[1.1.1]pentane
892	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
893	CH₂N₄	1H-Tetrazole	¹A^'	C_s
894	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
895	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
896	C₄H₄N	pyrrolide radical	²A₂	C_2v
897	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
898	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
899	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
900	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
901	C₄H₅N	Pyrrole	¹A₁	C_2v
902	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
903	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
904	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
905	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
906	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
907	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
908	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
909	B₂O₃	diboron trioxide
910	B₂O₃	diboron trioxide
911	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
912	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
913	HSO₄^-	bisulfate anion	¹A^'	C_s
914	CHOOCHO	diformyl ether
915	C₃H₃NO	Isoxazole	¹A^'	C_s
916	C₃H₃NO	Oxazole	¹A^'	C_s
917	C₃H₃NS	Thiazole
918	C₄H₄O	Furan	¹A₁	C₂
919	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
920	C₄H₄Se	selenophene
921	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
922	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
923	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
924	CH₂CHSCHCH₂	Divinyl sulfide
925	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
926	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
927	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
928	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
929	C₄H₁₀O	1-Butanol	¹A^'	C_s
930	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
931	C₄H₁₀O	Methyl propyl ether	¹A	C₁
932	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
933	C₄H₉SH	1-Butanethiol
934	BrONO₂	Bromine nitrate	¹A^'	C_s
935	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
936	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
937	TiF₄	Titanium tetrafluoride	¹A₁	T_d
938	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
939	GeF₄	Germanium tetrafluoride	¹A₁	T_d
940	CCl₄	Carbon tetrachloride	¹A₁	T_d
941	CBrCl₂F	bromodichlorofluoromethane
942	CBr₂ClF	dibromochlorofluoromethane
943	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
944	CCl₃I	trichloroiodomethane
945	CFBr₃	fluorotribromomethane	¹A₁	C_3v
946	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
947	CBr₄	Carbon tetrabromide	¹A₁	T_d
948	SiBr₄	Silicon tetrabromide	¹A₁	T_d
949	GeBr₄	Germanium tetrabromide
950	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
951	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
952	SeF₄	Selenium tetrafluoride
953	SCl₄	Sulfur tetrachloride
954	CH₂ClCCCl	1,3-dichloropropyne
955	CHCl₂CCH	3,3-dichloropropyne
956	CHCl₂CHO	dichloroacetaldehyde
957	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
958	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
959	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
960	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
961	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
962	CH₂FCH₂CH₂F	1,3-difluoropropane
963	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
964	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
965	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
966	C₂H₂N₂O	Furazan
967	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
968	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
969	C₆H₂	hexatriyne	¹Σ_g	D_∞h
970	C₆H₆	Prismane
971	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
972	C₆H₆	Benzene	¹A_1g	D_6h
973	C₆H₆	Benzvalene	¹A₁	C_2v
974	C₆H₆	Dewar Benzene
975	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
976	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
977	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
978	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
979	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
980	C₆H₁₀	3-Hexyne	¹A₁	C_2v
981	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
982	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
983	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
984	C₆H₁₂	hex-1-ene	¹A^'	C_s
985	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
986	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
987	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
988	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
989	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
990	C₃H₂O₃	vinylene carbonate
991	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
992	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
993	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
994	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
995	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
996	C₅H₆O	2H-Pyran
997	C₅H₆O	Pentadienal
998	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
999	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1000	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1001	C₅H₈O	Cyclopentanone	¹A	C₂
1002	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1003	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1004	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1005	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1006	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1007	C₄F₂	difluorobutadiyne
1008	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1009	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1010	C₂ClF₃	Ethene, chlorotrifluoro-
1011	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1012	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1013	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1014	C₂Br₄	tetrabromoethene
1015	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1016	SiF₅^-	silicon pentafluoride anion
1017	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1018	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1019	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1020	IF₅	pentafluoroiodine
1021	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1022	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1023	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1024	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1025	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1026	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1027	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1028	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1029	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1030	C₄H₈O₂	Butanoic acid	¹A	C₁
1031	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1032	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1033	CH(CN)₃	tricyanomethane
1034	HN=C=C(CN)₂	Dicyanoketenimine
1035	C₅H₄O₂	furfural	¹A^'	OCCO cis
1036	C₅H₄O₂	furfural	¹A^'	OCCO trans
1037	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1038	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1039	C₅H₈O₂	Acetylacetone	¹A	C₂
1040	C₇H₁₀	Norbornene
1041	C₆H₁₂O	Oxepane
1042	F₂CCCF₂	tetrafluoroallene
1043	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1044	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1045	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1046	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1047	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1048	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1049	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1050	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1051	C₈H₆	Calicene	¹A₁	C_2v
1052	C₈H₈	cubane	¹A_1G	O_h
1053	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1054	C₈H₁₆	cyclooctane	¹A₁	D_4d
1055	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1056	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1057	S₄N₄	Tetrasulfur tetranitride
1058	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1059	C₅H₉NO₂	Proline	¹A	C₁
1060	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1061	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1062	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1063	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1064	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1065	C₆H₄Cl₂	1,4-dichlorobenzene
1066	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1067	C₉H₂₀	Nonane	¹A₁	C_2v
1068	C(CN)₄	tetracyanomethane	¹A₁	T_d
1069	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1070	C₃F₆	hexafluoropropene
1071	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1072	C₈H₁₈O	1-Octanol
1073	C₁₀H₈	Azulene	¹A₁	C_2v
1074	C₁₀H₈	naphthalene	¹A_g	D_2h
1075	C₁₀H₁₀	bullvalene
1076	C₁₀H₂₂	Decane	¹A_G	C_2h
1077	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1078	C₁₂H₈	biphenylene	¹A_g	D_2h
1079	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1080	S₂F₁₀	disulphur decafluoride
1081	C₁₃H₁₀	Fluorene
1082	C₁₄H₁₄	Bibenzyl	¹A	C₂
1083	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1084	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1085	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1086	C₂₄H₁₂	Coronene	¹A_1G	D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH	Lithium Hydride	lih
21	LiH^-	lithium hydride anion	lih-
22	NaH	sodium hydride	nah
23	NaH^-	sodium hydride anion	nah-
24	NaH⁺	sodium hydride cation	nah+
25	KH⁺	Potassium hydrogen cation	kh+
26	CuH	Copper monohydride	cuh
27	Be	Beryllium atom	be
28	Be^-	Beryllium atom anion	be-
29	Be⁺	Beryllium atom cation	be+
30	Mg	Magnesium atom	mg
31	Mg^-	Magnesium atom anion	mg-
32	Mg⁺	Magnesium atom cation	mg+
33	Ca	Calcium atom	ca
34	Ca^-	Calcium atom anion	ca-
35	Ca⁺	Calcium atom cation	ca+
36	Zn	Zinc atom	zn
37	Zn^-	Zinc atom anion	zn-
38	Zn⁺	Zinc atom cation	zn+
39	BeH^-	berylium monohydride anion	beh-
40	BeH⁺	beryllium monohydride cation	beh+
41	MgH^-	magnesium monohydride anion	mgh-
42	MgH⁺	magnesium monohydride cation	mgh+
43	CaH	Calcium monohydride	cah
44	CaH⁺	Calcium monohydride cation	cah+
45	ZnH	Zinc monohydride	znh
46	BeH₂	beryllium dihydride	beh2
47	CaH₂	Calcium Hydride	cah2
48	ZnH₂	Zinc hydride	znh2
49	B	Boron atom	b
50	B^-	Boron atom anion	b-
51	B⁺	Boron atom cation	b+
52	BH^-	boron monohydride anion	bh-
53	BH⁺	boron monohydride cation	bh+
54	AlH	aluminum monohydride	alh
55	AlH^-	aluminum monohydride anion	alh-
56	AlH⁺	aluminum monohydride cation	alh+
57	BH₂	boron dihydride	bh2
58	BH₂^-	boron dihydride anion	bh2-
59	BH₂⁺	Boron dihydride cation	bh2+
60	AlH₂	aluminum dihydride	alh2
61	AlH₂^-	aluminum dihydride anion	alh2-
62	AlH₂⁺	aluminum dihydride cation	alh2+
63	BH₃	boron trihydride	bh3
64	BH₃^-	boron trihydride anion	bh3-
65	AlH₃⁺	aluminum trihydride cation	alh3+
66	GaH₃	Gallium trihydride	gah3
67	AlH₄^-	Aluminum tetrahydride anion	alh4-
68	C^-	Carbon atom anion	c-
69	C⁺	Carbon atom cation	c+
70	Si⁺	Silicon atom cation	si+
71	Ti	Titanium atom	ti
72	Ti^-	Titanium atom anion	ti-
73	Ti⁺	Titanium atom cation	ti+
74	Sn	Tin atom	sn
75	Sn⁺	Tin cation	sn+
76	CH^-	methylidyne anion	ch-
77	CH⁺	Methylidyne cation	ch+
78	SiH^-	silicon monohydride anion	sih-
79	SiH₂	silicon dihydride	sih2
80	SiH₂^-	silicon dihydride anion	sih2-
81	SiH₂⁺	silicon dihydride cation	sih2+
82	GeH₂^-	germylene anion	geh2-
83	SiH₃^-	Silyl anion	sih3-
84	CD₄	methane-d4	cd4
85	CH₂D₂	methane-d2	ch2d2
86	CH₃D	methane-d	ch3d
87	CH₄⁺	Methane cation	ch4+
88	CHD₃	methane-d3	chd3
89	SiH₄⁺	Silane cation	sih4+
90	SnH₄	Stannane	snh4
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	Sb	Antimony atom	sb
96	NH	Imidogen	nh
97	NH^-	Imidogen anion	nh-
98	NH⁺	imidogen cation	nh+
99	PH^-	phosphorus monohydride anion	ph-
100	PH⁺	phosphorus monohydride cation	ph+
101	AsH⁺	Arsenic monohydride cation	ash+
102	SbH	Antimony monohydride	sbh
103	ND₂	Amidogen-d2	nd2
104	NH₂^-	amino anion	nh2-
105	PH₂	Phosphino radical	ph2
106	PH₂^-	Phosphino anion	ph2-
107	PH₂⁺	Phosphino cation	ph2+
108	AsH₂	Arsenic dihydride	ash2
109	AsH₂⁺	Arsenic dihydride cation	ash2+
110	ND₃	Ammonia-d3	nd3
111	SbH₃	Stibine	sbh3
112	O^-	Oxygen atom anion	o-
113	O⁺	Oxygen atom cation	o+
114	Cr	Chromium atom	cr
115	Te	Tellurium atom	te
116	Te⁺	Tellurium atom cation	te+
117	DO	Hydroxyl-d	od
118	DS	Mercapto-d	ds
119	TeH	Telluryl radical	teh
120	D₂O	Deuterium oxide	d2o
121	D₂S	Hydrogen sulfide-d2	d2s
122	H₂S^-	Hydrogen sulfide anion	h2s-
123	H₂Te	Hydrogen Telluride	h2te
124	Mn	Manganese atom	mn
125	I	Iodine atom	iodine
126	I^-	Iodine atom anion	iodine-
127	I⁺	Iodine atom cation	iodine+
128	DF	Hydrofluoric acid-d	df
129	DCl	Hydrochloric acid-d	dcl
130	HI	Hydrogen iodide	hi
131	H₂F⁺	dihydrogen fluoride cation	h2f+
132	Ne^-	Neon atom anion	ne-
133	Ne⁺	Neon atom cation	ne+
134	Ar	Argon atom	ar
135	Ar^-	Argon atom anion	ar-
136	Ar⁺	Argon atom cation	ar+
137	Fe	Iron atom	fe
138	Xe	Xenon atom	xe
139	NeH⁺	neon hydrogen cation	neh+
140	XeH⁺	Xenon, protonated	xeh+
141	Co	Cobalt atom	cobalt
142	Ni	Nickel atom	ni
143	Li₂	Lithium diatomic	li2
144	Li₂^-	lithium diatomic anion	li2-
145	Li₂⁺	lithium diatomic cation	li2+
146	NaLi^-	lithium sodium anion	lina-
147	NaLi⁺	lithium sodium cation	lina+
148	LiK	Lithium Potassium	lik
149	NaK	Sodium Potassium	nak
150	K₂	Potassium diatomic	k2
151	Cu₂	Copper diatomic	cu2
152	LiBe	Lithium Beryllium	libe
153	LiMg	Lithium magnesium	limg
154	NaBe	Sodium Beryllium	nabe
155	NaMg	Sodium Magnesium	namg
156	Be₂^-	Beryllium diatomic anion	be2-
157	Be₂⁺	Beryllium diatomic cation	be2+
158	Mg₂	Magnesium diatomic	mg2
159	Mg₂^-	magnesium diatomic anion	mg2-
160	Mg₂⁺	magnesium diatomic cation	mg2+
161	Ca₂	Calcium diatomic	ca2
162	B₂^-	Boron diatomic anion	b2-
163	Al₂	Aluminum diatomic	al2
164	Al₂^-	aluminum diatomic anion	al2-
165	Al₂⁺	aluminum diatomic cation	al2+
166	LiBH₄	Lithium borohydride	libh4
167	LiC	Lithium Carbide	lic
168	BC	boron monocarbide	bc
169	BC^-	boron monocarbide anion	bc-
170	BC⁺	boron monocarbide cation	bc+
171	C₂^-	carbon diatomic anion	c2-
172	SiC^-	silicon monocarbide anion	sic-
173	SiC⁺	silicon monocarbide cation	sic+
174	Si₂	Silicon diatomic	si2
175	Si₂^-	silcon diatomic anion	si2-
176	Si₂⁺	silcon diatomic cation	si2+
177	Ge₂	Germanium diatomic	ge2
178	C₂H⁺	Ethynyl cation	c2h+
179	ZnCH₂	Zinc methylene	znch2
180	CCH₂	vinylidene	vinylidene
181	CuCH₃	monomethyl copper	cuch3
182	ZnCH₃	Zinc monomethyl	znch3
183	CH₃CH	methylmethylene	ch3ch
184	CH₂SiH₂	silaethylene	ch2sih2
185	C₂H₅^-	Ethyl anion	c2h5-
186	C₂H₅⁺	Ethyl cation	c2h5+
187	C₂H₆⁺	ethane cation	c2h6+
188	CH₃SiH₃	methyl silane	ch3sih3
189	GeH₃CH₃	methyl germane	geh3ch3
190	C₂H₇⁺	Ethane, protonated	c2h7+
191	LiN⁺	Lithium Nitride cation	lin+
192	BeN	Beryllium mononitride	ben
193	BeN^-	Beryllium mononitride anion	ben-
194	BN^-	boron nitride anion	bn-
195	AlN^-	aluminum mononitride anion	aln-
196	AlN⁺	aluminum mononitride cation	aln+
197	GaN	Gallium mononitride	gan
198	BN⁺	boron nitride cation	bn+
199	AlN	Aluminum nitride	aln
200	CN⁺	Cyano cation	cn+
201	CP	Carbon monophosphide	cp
202	CP^-	carbon monophosphide anion	cp-
203	CP⁺	carbon monophosphide cation	cp+
204	SiN	Silicon nitride	sin
205	SiN^-	silicon mononitride anion	sin-
206	SiN⁺	silicon mononitride cation	sin+
207	SiP^-	Silicon monophosphide anion	sip-
208	SiP⁺	Silicon monophosphide cation	sip+
209	TiN	Titanium mononitride	tin
210	PN^-	phosphorus nitride anion	pn-
211	PN⁺	phosphorus nitride cation	pn+
212	P₂^-	phosphorus diatomic anion	p2-
213	P₂⁺	phosphorus diatomic cation	p2+
214	AsN	Arsenic mononitride	asn
215	AsP	Arsenic monophosphide	asp
216	SbN	Antimony nitride	sbn
217	As₂	Arsenic diatomic	as2
218	HNB	hydrogen nitrogen boron	hnb
219	HNC	hydrogen isocyanide	hnc
220	HCN^-	Hydrogen cyanide anion	hcn-
221	HCP	Phosphaethyne	hcp
222	NNH	Dinitrogen monohydride	nnh
223	HPO	Hydrogen phosphorus oxide	hpo
224	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
225	CNH₂	Aminomethylidyne radical	cnh2
226	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
227	H₂CN	Dihydrogen cyanide radical	h2cn
228	H₂CN⁺	hydrocyanonium cation	h2cn+
229	HCNH	methyleneazane	hcnh
230	HCNH⁺	N-protonated HCN	hcnh+
231	P₂H₄	Diphosphine	p2h4
232	CH₃PH₂	Methyl phosphine	ch3ph2
233	CH₃NH₃⁺	protonated methylamine	ch3nh3+
234	LiO^-	lithium oxide anion	lio-
235	LiO⁺	lithium oxide cation	lio+
236	NaO^-	sodium oxide anion	nao-
237	NaO⁺	sodium oxide cation	nao+
238	CuO	Copper Monoxide	cuo
239	BeO	beryllium oxide	beo
240	BeO^-	Beryllium monoxide anion	beo-
241	BeO⁺	Beryllium monoxide cation	beo+
242	BeS	beryllium sulfide	bes
243	MgO	magnesium oxide	mgo
244	MgO^-	magnesium oxide anion	mgo-
245	MgO⁺	magnesium oxide cation	mgo+
246	MgS	magnesium sulfide	mgs
247	MgS^-	magnesium sulfide anion	mgs-
248	MgS⁺	magnesium sulfide cation	mgs+
249	ZnO	zinc monoxide	zno
250	ZnS	Zinc sulfide	zns
251	BeS^-	Beryllium monosulfide anion	bes-
252	BeS⁺	Beryllium monosulfide cation	bes+
253	BO^-	boron monoxide anion	bo-
254	AlO	Aluminum monoxide	alo
255	AlO^-	Aluminum monoxide anion	alo-
256	AlO⁺	aluminum monoxide cation	alo+
257	BS	boron sulfide	bs
258	BS^-	boron monosulfide anion	bs-
259	BS⁺	boron monosulfide cation	bs+
260	AlS	Aluminum sulfide	als
261	AlS^-	aluminum monosulfide anion	als-
262	AlS⁺	aluminum monosulfide cation	als+
263	BO⁺	boron monoxide cation	bo+
264	CS	carbon monosulfide	cs
265	CS^-	carbon monosulfide anion	cs-
266	CS⁺	carbon monosulfide cation	cs+
267	SiO^-	silicon monoxide anion	sio-
268	SiO⁺	silicon monoxide cation	sio+
269	SiS^-	silicon monosulfide anion	sis-
270	SiS⁺	silicon monosulfide cation	sis+
271	CSe^-	Carbon monoselenide anion	cse-
272	CSe⁺	Carbon monoselenide cation	cse+
273	NS^-	nitrogen sulfide anion	ns-
274	NS⁺	nitrogen sulfide cation	ns+
275	PO^-	phosphorus monoxide anion	po-
276	PO⁺	phosphorus monoxide cation	po+
277	PS^-	phosphorus monosulfide anion	ps-
278	PS⁺	phosphorus monosulfide cation	ps+
279	AsO	Arsenic monoxide	aso
280	SO^-	sulfur monoxide anion	so-
281	S₂^-	sulfur diatomic anion	s2-
282	S₂⁺	sulfur diatomic cation	s2+
283	SeO^-	selenium monoxide anion	seo-
284	SeO⁺	selenium monoxide cation	seo+
285	SeS	Selenium monosulfide	ses
286	SeS^-	selenium monosulfide anion	ses-
287	SeS⁺	selenium monosulfide cation	ses+
288	TeO	Tellurium monoxide	teo
289	Se₂^-	selenium diatomic anion	se2-
290	Se₂⁺	selenium diatomic cation	se2+
291	Te₂	Tellurium diatomic	te2
292	NaOH	sodium hydroxide	naoh
293	MgOH	magnesium hydroxide	mgoh
294	CaOH	Calcium monohydroxide	caoh
295	HCS	Thioformyl radical	hcs
296	HCS^-	Thioformyl anion	hcs-
297	HCS⁺	Thioformyl cation	hcs+
298	HNO^-	Nitrosyl hydride anion	hno-
299	HNS	Sulfur imide	hns
300	HNS^-	Sulfur imide anion	hns-
301	HO₂^-	Hydroperoxy anion	ho2-
302	HS₂	Thiosulfeno radical	hs2
303	HOCH	hydroxycarbene	hoch
304	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
305	CH₃O	Methoxy radical	ch3o
306	CH₃S	thiomethoxy	ch3s
307	NH₃O	Ammonia Oxide	nh3o
308	H₂POH	Phosphinous acid	h2poh
309	H₃PO	Phosphine oxide	h3po
310	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
311	CH₃SeH	Methane selenol	ch3seh
312	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
313	H₂ONH₃	Water Ammonia Dimer	h2onh3
314	LiCl^-	lithium chloride anion	licl-
315	LiCl⁺	lithium chloride cation	licl+
316	NaF^-	sodium fluoride anion	naf-
317	KF	Potassium Fluoride	kf
318	NaCl^-	sodium chloride anion	nacl-
319	NaCl⁺	sodium chloride cation	nacl+
320	KCl	Potassium Chloride	kcl
321	CuF	Copper monofluoride	cuf
322	LiBr^-	lithium bromide anion	libr-
323	LiBr⁺	lithium bromide cation	libr+
324	CuCl	Copper monochloride	cucl
325	NaBr	Sodium Bromide	nabr
326	NaBr^-	sodium bromide anion	nabr-
327	NaBr⁺	sodium bromide cation	nabr+
328	KBr	Potassium Bromide	kbr
329	KI	Potassium Iodide	ki
330	LiF^-	lithium fluoride anion	lif-
331	BeF	Beryllium monofluoride	bef
332	BeF^-	Beryllium monofluoride anion	bef-
333	BeF⁺	Beryllium monofluoride cation	bef+
334	BeCl	beryllium monochloride	becl
335	MgF	Magnesium monofluoride	mgf
336	MgF^-	magnesium fluoride anion	mgf-
337	CaF	Calcium monofluoride	caf
338	MgCl	magnesium monochloride	mgcl
339	MgCl^-	magnesium monochloride anion	mgcl-
340	MgCl⁺	magnesium monochloride cation	mgcl+
341	CaCl	calcium monochloride	cacl
342	ZnF^-	Zinc monofluoride anion	znf-
343	ZnF⁺	Zinc monofluoride cation	znf+
344	ZnCl	Zinc monochloride	zncl
345	BeCl^-	beryllium monochloride anion	becl-
346	BeCl⁺	beryllium monochloride cation	becl+
347	BF^-	Boron monofluoride anion	bf-
348	BF⁺	Boron monofluoride cation	bf+
349	AlF^-	Aluminum monofluoride anion	alf-
350	AlF⁺	Aluminum monofluoride cation	alf+
351	BCl	boron monochloride	bcl
352	BCl^-	boron monochloride anion	bcl-
353	BCl⁺	boron monochloride cation	bcl+
354	AlCl^-	aluminum monochloride anion	alcl-
355	AlCl⁺	aluminum monochloride cation	alcl+
356	BBr	Boron monobromide	bbr
357	AlI	Aluminum monoiodide	ali
358	CF^-	carbon monofluoride anion	cf-
359	CF⁺	carbon monofluoride cation	cf+
360	CCl	carbon monochloride	ccl
361	CCl^-	carbon monochloride anion	ccl-
362	CCl⁺	carbon monochloride cation	ccl+
363	SiF^-	silicon monofluoride anion	sif-
364	SiCl^-	silicon monochloride anion	sicl-
365	SiCl⁺	silicon monochloride cation	sicl+
366	NF	nitrogen fluoride	nf
367	NF^-	nitrogen monofluorine anion	nf-
368	NF⁺	nitrogen monofluoirde cation	nf+
369	NCl^-	nitrogen monochloride anion	ncl-
370	NCl⁺	nitrogen monochloride cation	ncl+
371	PF	phosphorus monofluoride	pf
372	PF^-	phosphorus monofluoride anion	pf-
373	PF⁺	phosphorus monofluoride cation	pf+
374	PCl	phosphorus chloride	pcl
375	PCl^-	phosphorus monochloride anion	pcl-
376	PCl⁺	phosphorus monochloride cation	pcl+
377	NBr	nitrogen monobromide	nbr
378	SbF	Antimony monofluoride	sbf
379	SbCl	Antimony monochloride	sbcl
380	FO^-	flourine oxide anion	fo-
381	FO⁺	fluorine monoxide cation	fo+
382	ClO^-	chlorine monoxide anion	clo-
383	SF^-	sulfur monofluoride anion	sf-
384	SCl^-	sulfur monochloride anion	scl-
385	BrO^-	Bromine monoxide anion	bro-
386	IO	Iodine monoxide	io
387	ClF^-	clorine monofluoride anion	clf-
388	BrF^-	bromine fluoride anion	brf-
389	BrF⁺	bromine fluoride cation	brf+
390	BrCl^-	bromine chloride anion	brcl-
391	BrCl⁺	bromine chloride cation	brcl+
392	IF	Iodine monofluoride	if
393	ICl	Iodine monochloride	icl
394	IBr	Iodine monobromide	ibr
395	I₂	Iodine diatomic	i2
396	HCCl	Chloromethylene	hccl
397	CHBr	bromomethylene	chbr
398	DOCl	Hypochlorous acid-d	docl
399	HOBr⁺	Hypobromous acid cation	hobr+
400	HOI	Hypoiodous acid	hoi
401	FHF	Hydrogen difluoride	fhf
402	FHF^-	Hydrogen difluoride anion	fhf-
403	NH₂F	monofluoroamine	nh2f
404	H₂F₂	Hydrogen fluoride dimer	h2f2
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 cation	cs2+
453	GeS₂	Germanium disulfide	ges2
454	SCTe	Carbon sulfide Telluride	scte
455	NO₂^-	Nitrogen dioxide anion	no2-
456	PO₂	Phosphorus dioxide	po2
457	PO₂^-	Phosphorus dioxide anion	po2-
458	PO₂⁺	Phosphorus dioxide cation	po2+
459	AsO₂	Aresenic dioxide	aso2
460	O₃^-	Ozone anion	o3-
461	O₃⁺	Ozone cation	o3+
462	SO₂^-	Sulfur dioxide anion	so2-
463	SO₂⁺	Sulfur dioxide cation	so2+
464	S₃^-	Sulfur trimer anion	s3-
465	TeO₂	Tellurium Dioxide	teo2
466	CS₂H⁺	Carbon disulfide, protonated	cs2h+
467	HNCO	Isocyanic acid	hnco
468	HOCN	cyanic acid	hocn
469	HCO₂^-	formate anion	hco2-
470	HNNO	nitrosoazane	hnno
471	HCOO	formate neutral radical	hcoo
472	HOCO⁺	Hydrocarboxyl cation	hoco+
473	HNO₂	Nitrous acid	hno2
474	HNO₂⁺	nitrous acid cation	hno2+
475	CH₂CO⁺	Ketene cation	ch2co+
476	HCCOH	ethynol	hccoh
477	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
478	CH₂O₂	Dioxirane	diox
479	H₂O₃	Hydrogen trioxide	h2o3
480	NaOCH₃	Sodium methoxide	naoch3
481	CH₂CHO	Vinyloxy radical	ch2cho
482	CH₃CO	Acetyl radical	ch3co
483	CH₃CO^-	Acetyl anion	ch3co-
484	CH₃CO⁺	acetyl cation	ch3co+
485	CH₂OOH	CH2OOH radical	ch2ooh
486	CH₃OO	methylperoxy radical	ch3oo
487	CH₃OO^-	methylperoxy anion	ch3oo-
488	CH₃OO⁺	methylperoxy cation	ch3oo+
489	CH₂CHOH	ethenol	ch2choh
490	H₂CONH₂⁺	protonated formamide	h2conh2+
491	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
492	CH₂(OH)₂	methanediol	ch2o2h2
493	CH₃OOH	Methyl peroxide	ch3ooh
494	H₂OH₂CO	water formaldehyde dimer	h2oh2co
495	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
496	CH₃CH₂O	Ethoxy radical	ethoxy
497	CH₃OCH₂	methoxymethyl radical	ch3och2
498	CH₃OHH₂O	methanol water dimer	ch3ohh2o
499	H₂OCH₃OH	water methanol dimer	h2och3oh
500	ZnF₂	Zinc difluoride	znf2
501	FCN	Cyanogen fluoride	fcn
502	ClCN	chlorocyanogen	clcn
503	BeF₂	Beryllium fluoride	bef2
504	MgF₂	Magnesium fluoride	mgf2
505	BeCl₂	Beryllium chloride	becl2
506	MgCl₂	Magnesium dichloride	mgcl2
507	CaCl₂	Calcium Chloride	cacl2
508	ZnCl₂	Zinc dichloride	zncl2
509	CaF₂	Calcium difluoride	caf2
510	BrNO	Nitrosyl bromide	brno
511	INO	Nitrosyl iodide	ino
512	CF₂^-	Difluoromethylene anion	cf2-
513	CF₂⁺	Difluoromethylene cation	cf2+
514	CCl₂	dichloromethylene	ccl2
515	CCl₂^-	dichloromethylene anion	ccl2-
516	CCl₂⁺	dichloromethylene cation	ccl2+
517	SiCl₂	Dichlorosilylene	sicl2
518	GeF₂	Germanium difluoride	gef2
519	FOO	Dioxygen monofluoride radical	foo
520	ClOO	chloroperoxy radical	cloo
521	ClOO⁺	chloroperoxy cation	cloo+
522	OClO⁺	Chlorine dioxide cation	oclo+
523	ClS₂	Sulfur chloride	cls2
524	NF₂	Difluoroamino radical	nf2
525	NF₂⁺	Difluoroamino cation	nf2+
526	F₂O	Difluorine monoxide	f2o
527	SF₂^-	sulfur difluoride anion	sf2-
528	SF₂⁺	sulfur difluoride cation	sf2+
529	Cl₂O	Dichlorine monoxide	cl2o
530	SCl₂	Sulfur dichloride	scl2
531	BrOCl	Bromine hypochlorite	brocl
532	BrOBr	Bromine oxide	brobr
533	F₃^-	trifluoride anion	f3-
534	Cl₃^-	trichloride anion	cl3-
535	I₃^-	triiodide	i3-
536	HCCF⁺	fluoroacetylene cation	hccf+
537	HFCO	formyl fluoride	hfco
538	COHCl	Formyl chloride	cohcl
539	COHBr	Formyl bromide	cohbr
540	BHF₂	Difluoroborane	bhf2
541	BHCl₂	Borane, dichloro-	bhcl2
542	HOClO	Chlorous acid	hoclo
543	CH₂FCl	fluorochloromethane	ch2fcl
544	CH₂ClI	chloroiodomethane	ch2cli
545	CH₂BrI	bromoiodomethane	ch2bri
546	CH₂CHF⁺	fluoroethene cation	ch2chf+
547	C₂H₃Cl	Ethene, chloro-	ch2chcl
548	C₂H₃Br	vinyl bromide	c2h3br
549	C₂H₃I	Vinyl iodide	c2h3i
550	CH₃OCl	methyl hypochlorite	ch3ocl
551	C₂H₅F	fluoroethane	c2h5f
552	CH₃CH₂Cl	Ethyl chloride	c2h5cl
553	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
554	KrF₂	Krypton difluoride	krf2
555	XeF₂	Xenon difluoride	xef2
556	C₄⁺	Carbon tetramer cation	c4+
557	C₂H₃CCH	1-Buten-3-yne	c2h3cch
558	C₄H₄	cyclobutadiene	cbd
559	H₂CCCCH₂	Butatriene	h2cccch2
560	C₄H₆	Cyclobutene	c822355
561	C₄H₆	Methylenecyclopropane	c6142730
562	CH₂CCHCH₃	1,2-Butadiene	butad12
563	CH₂CHCHCH₂	1,3-Butadiene	c106990
564	CH₃CCCH₃	2-Butyne	c503173
565	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
566	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
567	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
568	B(CH₃)₃	trimethylborane	bme3
569	Al(CH₃)₃	trimethyl aluminum	tma
570	C(CH₃)₃	Tert-butyl radical	tbutyl
571	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
572	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
573	CH₃CH(CH₃)CH₃	Isobutane	isobutane
574	SiH(CH₃)₃	trimethylsilane	trimsi
575	C₂N₂⁺	Cyanogen cation	c2n2+
576	P₄	Phosphorus tetramer	p4
577	HCCCN	Cyanoacetylene	hcccn
578	C₃H₃N	acrylonitrile	ch2chcn
579	CH₅N₃	Guanidine	guanidine
580	CH₆N₃⁺	guanidinium	ch6n3+
581	C₃H₇N	Cyclopropylamine	cpram
582	C₃H₇N	Azetidine	azet
583	C₂H₈N₂	Ethylenediamine	ethdiam
584	CH₃NHNHCH₃	dimethyl hydrazine	dmh
585	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
586	N(CH₃)₃	Trimethylamine	trimeam
587	As(CH₃)₃	trimethyl arsine	tmas
588	Li₂O₂	dilithium dioxide	li2o2
589	Na₂O₂	disodium dioxide	na2o2
590	B₂O₂	Diboron dioxide	b2o2
591	CO₃	Carbon trioxide	co3
592	CO₃^--	carbonate	co3--
593	NO₃	Nitrogen trioxide	no3
594	NO₃⁺	nitrogen trioxide cation	no3+
595	SO₃^-	Sulfur trioxide anion	so3-
596	SO₃⁺	Sulfur trioxide cation	so3+
597	SeO₃	selenium trioxide	seo3
598	TeO₃	Tellurium trioxide	teo3
599	HCO₃^-	bicarbonate anion	hco3-
600	HSO₃	Hydroxysulfonyl radical	hso3
601	C₂H₂CO	cyclopropenone	c2h2co
602	HCCCHO	2-propynal	hcccho
603	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
604	H₂CO₃	Carbonic acid	h2co3
605	H₂CS₃	thiocarbonic acid	h2cs3
606	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
607	CH₃COO^-	acetate anion	ch3coo-
608	CH₃ONO	Methyl nitrite	ch3ono
609	H₃BO₃	Boric acid	h3bo3
610	H₃CO₃⁺	carbonic acid, protonated	h3co3+
611	C₃H₄O	2-Propyn-1-ol	c107197
612	C₃H₄O	allenol	c9000071
613	C₃H₄O	Cyclopropanone	cpone
614	C₃H₄O	Methylketene	c6004440
615	NH₂CONH₂⁺	Urea cation	urea+
616	NH₂CSNH₂	Thiourea	thiourea
617	C₂H₄O₂	1,3-dioxetane	c2h4o2
618	CH₃COOH	Acetic acid	ch3cooh
619	CH₃OCHO	methyl formate	ch3ocho
620	CHOCH₂OH	hydroxy acetaldehyde	haa
621	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
622	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
623	HCOOHH₂O	Formic acid water dimer	hcoohh2o
624	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
625	CH₃CONH₂	Acetamide	acetamide
626	C₂H₅OO	ethylperoxy radical	c2h5oo
627	C₃H₆O	Propylene oxide	prox
628	CH₃COCH₃^-	acetone anion	ch3coch3-
629	C₃H₆S	Thietane	thietane
630	C₃H₆S	Thiirane, methyl-	methiirane
631	CH₃CSCH₃	Thioacetone	ch3csch3
632	C₂H₆O₂	1,2-Ethanediol	ethdiol
633	CH₃OOCH₃	dimethylperoxide	dmp
634	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
635	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
636	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
637	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
638	C₃H₇SH	1-Propanethiol	prsh
639	CH₃CHSHCH₃	2-Propanethiol	isoprsh
640	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
641	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
642	Na₂F₂	Sodium Fluoride Dimer	na2f2
643	Na₂Cl₂	Disodium dichloride	na2cl2
644	C₂F₂	difluoroacetylene	c2f2
645	C₂Cl₂	dichloroacetylene	c2cl2
646	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
647	ClNO₂	Nitryl chloride	clno2
648	BrONO	Bromine nitrite	brono
649	N₂F₂	(Z)-Difluorodiazene	n2f2_z
650	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
651	COFCl	Carbonic chloride fluoride	cofcl
652	CCl₂O	Phosgene	cl2co
653	Cl₂CS	Thiophosgene	cl2cs
654	COBr₂	Carbonic dibromide	cobr2
655	BF₃	Borane, trifluoro-	bf3
656	BF₃^-	Borane, trifluoro- anion	bf3-
657	AlF₃	Aluminum trifluoride	alf3
658	AlF₂Cl	Aluminum chloride difluoride	alclf2
659	AlFCl₂	Aluminum dichloride fluoride	alcl2f
660	AlCl₃	Aluminum trichloride	alcl3
661	BBr₃	Boron tribromide	bbr3
662	AlBr₃	Aluminum Bromide	albr3
663	ClO₃	Chlorine trioxide	clo3
664	ClO₃^-	chlorate anion	clo3-
665	BrO₃^-	Bromate anion	bro3-
666	CF₃	Trifluoromethyl radical	cf3
667	CCl₃	Trichloromethyl radical	ccl3
668	CCl₃^-	Trichloromethyl anion	ccl3-
669	CCl₃⁺	Trichloromethyl cation	ccl3+
670	SiCl₃	trichlorosilyl radical	sicl3
671	SiCl₃⁺	trichlorosilyl cation	sicl3+
672	FOOF	Perfluoroperoxide	foof
673	F₂SO	Thionyl Fluoride	f2so
674	FSSF	Difluorodisulfane	fssf
675	S₂F₂	Thio-thionyl fluoride	s2f2
676	SOCl₂	thionyl chloride	socl2
677	SeOCl₂	selenium oxychloride	seocl2
678	NF₃^-	Nitrogen trifluoride anion	nf3-
679	NF₃⁺	Nitrogen trifluoride cation	nf3+
680	PF₃	Phosphorus trifluoride	pf3
681	AsF₃	Arsenic trifluoride	asf3
682	PCl₃	Phosphorus trichloride	pcl3
683	SbF₃	Antimony Trifluoride	sbf3
684	SbCl₃	Antimony Trichloride	sbcl3
685	PBr₃	Phosphorus tribromide	pbr3
686	AsBr₃	Arsenic tribromide	asbr3
687	ClSSCl	Disulfur dichloride	s2cl2
688	SF₃	Sulfur trifluoride	sf3
689	BrF₃	Bromine trifluoride	brf3
690	IF₃	iodone trifluoride	if3
691	CHF₂Cl	difluorochloromethane	chf2cl
692	CHFCl₂	fluorodichloromethane	chfcl2
693	CDCl₃	trichloromethane-d	cdcl3
694	CHCl₃	Chloroform	chcl3
695	SiHCl₃	Trichlorosilane	sihcl3
696	CHF₂I	difluoroiodomethane	chf2i
697	CHFClI	fluorochloroiodomethane	chfcli
698	CHCl₂I	dichloroiodomethane	chcl2i
699	CHClBr₂	Methane, dibromochloro-	chclbr2
700	CHBr₃	bromoform	chbr3
701	CHI₃	Iodoform	chi3
702	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
703	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
704	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
705	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
706	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
707	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
708	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
709	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
710	CH₃COF	Acetyl fluoride	ch3cof
711	CH₂ClCHO	chloroacetaldehyde	ch2clcho
712	CH₃COCl	Acetyl Chloride	ch3cocl
713	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
714	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
715	CH₂CFCH₃	2-fluoropropene	2fpro
716	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
717	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
718	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
719	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
720	CH₃CH₂CH₂Br	n-propyl bromide	prbr
721	CH₃CHBrCH₃	i-propyl bromide	iprbr
722	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
723	C₅H₅	cyclopentadienyl radical	c5h5
724	C₅H₅^-	cylopentadienyl anion	c5h5-
725	C₅H₆	1,3-Cyclopentadiene	c542927
726	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
727	C₅H₆	3-Penten-1-yne, (E)-	c2004695
728	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
729	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
730	C₅H₆	Cyclopropylacetylene	c6746947
731	C₅H₇	1,3-pentadienyl radical	pdyl
732	C₅H₇	cyclopentenyl radical	cpyl
733	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
734	C₅H₈	1,2-Pentadiene	c591957
735	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
736	C₅H₈	1,3-Pentadiene, (E)-	c2004708
737	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
738	C₅H₈	1,4-Pentadiene	c591935
739	C₅H₈	1-pentyne	a1pentyne
740	C₅H₈	2,3-Pentadiene	c591968
741	C₅H₈	Cyclobutane, methylene-	c1120565
742	C₅H₈	Cyclopentene	c142290
743	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
744	C₅H₁₀	1-Butene, 2-methyl-	c563462
745	C₅H₁₀	2-Butene, 2-methyl-	c513359
746	C₅H₁₀	2-Pentene, (E)-	c646048
747	C₅H₁₀	2-Pentene, (Z)-	c627203
748	C₅H₁₀	Cyclopentane	c287923
749	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
750	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
751	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
752	C₅H₁₂	Butane, 2-methyl-	buta2
753	C₅H₁₂	Pentane	pentane
754	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
755	Si(CH₃)₄	tetramethylsilane	tms
756	N₂O₃	Dinitrogen trioxide	n2o3
757	C₃H₂N₂	Malononitrile	c3h2n2
758	C₂H₃N₃	1H-1,2,4-Triazole	c288880
759	C₃H₄N₂	1H-Pyrazole	1hpyraz
760	C₄H₅N	(E)-2-Butenenitrile	c627269
761	C₄H₅N	(Z)-2-Butenenitrile	c1190767
762	C₄H₅N	2H-pyrrole	pyrrole2
763	C₄H₅N	3H-pyrrole	pyrrole3
764	C₄H₅N	Cyclopropanecarbonitrile	c5500210
765	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
766	C₃H₆N₂	3-Aminopropionitrile	c151188
767	C₅H₈	Bicyclo[2.1.0]pentane	c185944
768	C₅H₈	Spiropentane	c157404
769	C₄H₉N	Cyclobutylamine	cbam
770	C₄H₉N	Pyrrolidine	pyrrolidine
771	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
772	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
773	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
774	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
775	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
776	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
777	C₃O₂⁺	Carbon suboxide cation	c3o2+
778	CaCO₃	Calcium Carbonate	caco3
779	ONONO	Nitrosyl nitrite	onono
780	PO₄^---	phosphate	po4---
781	SO₄^--	sulfate	so4--
782	HOONO₂	peroxy nitric acid	hoono2
783	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
784	C₃H₂O₂	Propiolic acid	c3h2o2
785	CHOCOOH	oxo acetic acid	oaa
786	H₂SO₄	Sulfuric acid	h2so4
787	H₂SeO₄	Selenic acid	h2seo4
788	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
789	CH₃NO₃	Methyl nitrate	ch3no3
790	H₃PO₄	Phosphoric Acid	h3po4
791	C₄H₄O	Furan	furan
792	C₄H₄O⁺	Furan cation	furan+
793	C₄H₄S	Thiophene	furans
794	C₃H₄O₂	β–Propiolactone	beta
795	C₃H₄O₂	2-Propenoic acid	propenoic2
796	C₃H₄O₂	Methyl glyoxal	megly
797	C₃H₄O₂	propanedial	propanedial
798	C₃H₄O₂	propenalol	propenalol
799	HOCHCCHOH	allenediol	aldiol
800	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
801	C₂H₄O₃	trioxolane124	triox
802	HOCH₂COOH	Hydroxyacetic acid	hac
803	CH₂CHCONH₂	Acrylamide	c79061
804	CH₅N₃S	Hydrazinecarbothioamide	c79196
805	H₂NCH₂COOH	Glycine	glycine
806	C₄H₆O	cis-2-butenal	butenal2c
807	C₄H₆O	Cyclobutanone	cbutone
808	C₄H₆O	Furan, 2,3-dihydro-	furan23h
809	C₄H₆O	Furan, 2,5-dihydro-	furan25h
810	CH₂CHOCHCH₂	Vinyl ether	vinylether
811	CHOCHCHCH₃	2-Butenal	butenal2
812	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
813	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
814	C₂H₆N₂O	Urea, methyl-	c598505
815	C₃H₆O₂	1,3-Dioxolane	dioxolane
816	CH₃COOCH₃	methyl acetate	aame
817	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
818	C₃H₇NO	dimethylformamide	dmf
819	C₃H₇NO	Propanamide	propanam
820	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
821	C₄H₈O	Cyclobutanol	c2919235
822	C₄H₈O	Furan, tetrahydro-	thf
823	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
824	CH₃COCH₂CH₃	2-Butanone	buta2one
825	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
826	CHOCH₂CH₂CH₃	Butanal	butanal
827	C₃H₈O₂	1,3-Propanediol	c504632
828	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
829	C₃H₈O₂	Methane, dimethoxy-	c109875
830	C₃H₈O₂	Propylene glycol	c57556
831	C₃H₈S₂	1,3-Propanedithiol	c109808
832	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
833	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
834	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
835	C₄H₁₀O	Propane, 2-methoxy-	c598538
836	C₄H₁₀O⁺	1-Butanol cation	butanol1+
837	C₂H₅SC₂H₅	Diethyl sulfide	etset
838	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
839	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
840	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
841	FNO₃	Fluorine nitrate	fno3
842	ClONO₂	Chlorine nitrate	clono2
843	TiCl₄	Titanium tetrachloride	ticl4
844	ClO₄^-	perchlorate anion	clo4-
845	BF₄^-	tetrafluoroboron anion	bf4-
846	ClFO₃	Perchloryl fluoride	clfo3
847	SO₂F₂	Sulfuryl fluoride	so2f2
848	SO₂Cl₂	Sulfuryl chloride	so2cl2
849	F₃NO	Nitrogen trifluoride oxide	f3no
850	F₃PO	Phosphoryl fluoride	pf3o
851	Cl₃PO	Phosphoryl chloride	pcl3o
852	CF₄	Carbon tetrafluoride	cf4
853	SiF₄	Silicon tetrafluoride	sif4
854	CFCl₃	Trichloromonofluoromethane	cfcl3
855	CCl₄⁺	Carbon tetrachloride cation	ccl4+
856	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
857	SiCl₄	Silane, tetrachloro-	sicl4
858	CF₃I	trifluoroiodomethane	cf3i
859	CBrCl₃	Methane, bromotrichloro-	cbrcl3
860	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
861	GeCl₄	Germanium Tetrachloride	gecl4
862	CFClBrI	fluorochlorobromoiodomethane	cfclbri
863	CF₂I₂	difluorodiiodomethane	cf2i2
864	CCl₂I₂	dichlorodiiodomethane	ccl2i2
865	CBr₃I	tribromoiododmethane	cbr3i
866	CI₄	tetraiodomethane	ci4
867	SiI₄	silicon tetraiodide	sii4
868	C₂HF₃	Trifluoroethylene	c2hf3
869	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
870	CHClCCl₂	Trichloroethylene	chclccl2
871	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
872	HClO₄	perchloric acid	hclo4
873	HSO₃F	Fluorosulfonic acid	hso3f
874	CF₃OH	trifluoromethanol	cf3oh
875	CHClCCHCl	1,3-dichloroallene	chclcchcl
876	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
877	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
878	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
879	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
880	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
881	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
882	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
883	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
884	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
885	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
886	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
887	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
888	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
889	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
890	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
891	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
892	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
893	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
894	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
895	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
896	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
897	C₄H₉F	1-fluorobutane	butaf1
898	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
899	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
900	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
901	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
902	XeF₄	Xenon tetrafluoride	xef4
903	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
904	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
905	C₆H₄	Benzyne	benzyne
906	C₆H₅	phenyl	phenyl
907	C₆H₅^-	phenyl anion	phenyl-
908	C₆H₆	2,4-Hexadiyne	hexadiyne
909	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
910	C₆H₆⁺	Benzene cation	c6h6+
911	C₆H₈	(E)-hexa-1,3,5-triene	c821078
912	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
913	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
914	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
915	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
916	C₆H₈	3-Methylenecyclopentene	c930267
917	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
918	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
919	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
920	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
921	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
922	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
923	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
924	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
925	C₆H₁₀	1-Hexyne	hexyne1
926	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
927	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
928	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
929	C₆H₁₀	2-Hexyne	c764352
930	C₆H₁₀	cyclohexene	cyclohexene
931	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
932	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
933	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
934	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
935	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
936	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
937	C₆H₁₂	(E)-2-Hexene	e2hexene
938	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
939	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
940	C₆H₁₂	(Z)-hex-2-ene	z2hexene
941	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
942	C₆H₁₂	3-methylenepentane	c760214
943	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
944	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
945	C₆H₁₂	Cyclohexane	cyclohexane
946	C₆H₁₂	Cyclopentane, methyl-	c96377
947	C₆H₁₂	Ethylcyclobutane	c4806615
948	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
949	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
950	C₆H₁₄	Hexane	hexane
951	C₆H₁₄	Pentane, 2-methyl-	penta2
952	C₆H₁₄	Pentane, 3-methyl-	penta3
953	C₄N₂	2-Butynedinitrile	c4n2
954	C₂H₂N₄	sym-tetrazine	ttz
955	C₃H₃N₃	1,3,5-Triazine	triazine135
956	CH₃N₅	5-Aminotetrazole	c4418615
957	C₄H₄N₂	1,3-Diazine	diazine13
958	C₄H₄N₂	Pyrazine	pyrazine
959	C₄H₄N₂	Pyridazine	pyridazine
960	C₄H₄N₂	Succinonitrile	c110612
961	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
962	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
963	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
964	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
965	C₅H₅N	E-2,4-pentadienenitrile	bdcn
966	C₅H₅N	Pyridine	pyridine
967	B₃N₃H₆	borazine	borazine
968	C₆H₆	Fulvene	fulvene
969	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
970	C₅H₇N	(E)-2-Pentenenitrile	c26294984
971	C₅H₇N	(E)-3-Pentenenitrile	c16529661
972	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
973	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
974	C₅H₇N	Cyclobutanecarbonitrile	c4426113
975	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
976	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
977	C₅H₉N	Pentanenitrile	c110598
978	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
979	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
980	C₅H₁₁N	Cyclopentanamine	cypentam
981	C₅H₁₁N	Piperidine	piper
982	C₄H₁₂N₂	1,2-Butanediamine	c4426486
983	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
984	Li₂CO₃	Lithium Carbonate	li2co3
985	Na₂CO₃	Sodium Carbonate	na2co3
986	C₂O₄^--	oxalate anion	c2o4
987	C₂H₃NO₃	Oxamic acid	oxamic
988	C₄H₄O₂	2(5H)-Furanone	furanone
989	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
990	C₂H₄N₂O₂	Oxalamide	oxalamide
991	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
992	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
993	C₂H₄O₄	Formic acid dimer	fadimer
994	C₄H₅NO	3-Methylisoxazole	isox3m
995	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
996	C₄H₅NS	4-Methylthiazole	c693958
997	C₅H₆O	2-methylfuran	furan2m
998	C₅H₆O	3-Methylfuran	furan3m
999	C₅H₆S	Thiophene, 2-methyl-	c554143
1000	C₅H₆S	Thiophene, 3-methyl-	c616444
1001	C₄H₆O₂	2,3-Butanedione	c431038
1002	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1003	C₄H₆O₂	Crotonic Acid	crot
1004	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1005	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1006	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1007	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1008	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1009	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1010	C₄H₆OS	Vinyl sulfoxide	c1115157
1011	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1012	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1013	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1014	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1015	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1016	C₄H₇NO	2-Pyrrolidinone	c616455
1017	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1018	C₄H₇NO	Methacrylamide	c79390
1019	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1020	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1021	C₃H₇ONO	Propyl nitrite	prono
1022	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1023	CH₃CH(NH₂)COOH	Alanine	alanine
1024	CH₃NHCH₂COOH	Sarcosine	sarcosine
1025	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1026	NH₂COOC₂H₅	Urethane	urethane
1027	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1028	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1029	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1030	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1031	C₄H₈O₂	1,3-Dioxane	dioxan13
1032	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1033	C₄H₈O₂	1,4-Dioxane	dioxan14
1034	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1035	C₄H₈OS	s-Ethyl thioacetate	c625605
1036	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1037	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1038	C₄H₉NO	Butanamide	c541355
1039	C₄H₉NO	Propanamide, 2-methyl-	c563837
1040	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1041	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1042	C₅H₁₀O	2-Pentanone	mpk
1043	C₅H₁₀O	Cyclopentanol	c96413
1044	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1045	C₅H₁₀O	Pentanal	pal
1046	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1047	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1048	C₅H₁₀S	Cyclopentanethiol	c1679078
1049	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1050	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1051	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1052	C₄H₁₀O₂	1,3-Butanediol	budiol13
1053	C₄H₁₀O₂	1,4-Butanediol	budiol14
1054	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1055	C₄H₁₀OS	Diethyl sulfoxide	c70291
1056	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1057	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1058	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1059	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1060	C₅H₁₂O	1-Pentanol	pentanol1
1061	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1062	C₅H₁₂O	2-Pentanol	peol2
1063	C₅H₁₂O	3-Pentanol	pentan3ol
1064	C₅H₁₂O	Butane, 1-methoxy-	meobu
1065	C₅H₁₂O	Propane, 1-ethoxy-	proet
1066	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1067	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1068	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1069	C₅H₁₂S	1-Pentanethiol	c110667
1070	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1071	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1072	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1073	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1074	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1075	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1076	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1077	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1078	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1079	B₂F₄	Diboron tetrafluoride	b2f4
1080	C₂F₄	Tetrafluoroethylene	c2f4
1081	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1082	C₂FCl₃	fluorotrichloroethene	c2fcl3
1083	C₂Cl₄	Tetrachloroethylene	c2cl4
1084	AsF₅	Arsenic pentafluoride	asf5
1085	PCl₅	Phosphorus pentachloride	pcl5
1086	SF₅	Sulfur pentafluoride	sf5
1087	SbCl₅	Antimony pentachloride	sbcl5
1088	BrF₅	bromine pentafluoride	brf5
1089	ClF₅	chlorinepentafluoride	clf5
1090	CF₃CHO	trifluoroacetaldehyde	cf3cho
1091	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1092	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1093	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1094	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1095	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1096	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1097	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1098	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1099	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1100	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1101	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1102	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1103	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1104	C₆H₅CH₂	benzyl radical	benzyl
1105	C₆H₅CH₃	toluene	toluene
1106	C₇H₈	cycloheptatriene	cht
1107	C₇H₈	Norbornadiene	norbor
1108	C₇H₈	Quadricyclane	qucy
1109	C₇H₁₂	Norbornane	nor
1110	C₇H₁₄	cycloheptane	c7h14
1111	C₇H₁₆	2-methylhexane	2mhex
1112	C₇H₁₆	3-methylhexane	hex3m
1113	C₇H₁₆	heptane	heptane
1114	C₆H₇N	2-Methylpyridine	mp
1115	C₆H₅NH₂	aniline	aniline
1116	C₆H₁₃N	2-Methylpiperidine	pip2m
1117	C₆H₁₃N	cyclohexanamine	cham
1118	C₆H₁₅N	triethylamine	tea
1119	N₂O₅	Dinitrogen pentoxide	n2o5
1120	C₄H₂O₃	Maleic Anhydride	malan
1121	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1122	C₆H₅O	phenoxy radical	phenoxy
1123	C₅H₅NO	2(1H)-Pyridinone	c72762006
1124	C₅H₅NO	2(3H)-Pyridinone	c9000048
1125	C₅H₅NO	2(5H)-Pyridinone	c9000037
1126	C₅H₅NO	2-Pyridinol	c109104
1127	C₅H₅NO	3(2H)-Pyridinone	c9000004
1128	C₅H₅NO	3(4H)-Pyridinone	c9000026
1129	C₅H₅NO	3(6H)-Pyridinone	c9000015
1130	C₅H₅NO	3-Pyridinol	c109002
1131	C₅H₅NO	4(1H)-Pryidinone	c9000060
1132	C₅H₅NO	4(3H)-Pryidinone	c9000059
1133	C₅H₅NO	4-Pyridinol	c626642
1134	C₆H₅OH	phenol	phenol
1135	C₆H₆O	2,4-Cyclohexadienone	c24599573
1136	C₆H₅SH	Benzenethiol	phsh
1137	C₄H₈O₂S	Sulfolane	sulfolane
1138	CH(C₂H₃)₃	trivinyl methane	tvm
1139	C₆H₁₀O	cyclohexanone	chexo
1140	C₆H₁₂O	hexanal	c6h12o
1141	C₃H₇OC₃H₇	di-n-propyl ether	propr
1142	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1143	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1144	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1145	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1146	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1147	C₆H₅F	Fluorobenzene	bzf
1148	C₆H₅Cl	chlorobenzene	bzcl
1149	C₆H₅Br	bromobenzene	bzbr
1150	C₆H₅CCH	phenylacetylene	phac
1151	C₈H₆	benzocyclobutadiene	bcbd
1152	C₈H₆	Pentalene	pentalene
1153	C₆H₅CHCH₂	Styrene	styrene
1154	C₈H₈	cyclooctatetraene	cot
1155	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1156	CH₃C₆H₄CH₃	meta-xylene	mxylene
1157	CH₃C₆H₄CH₃	paraxylene	pxylene
1158	C₈H₁₈	Octane	c8h18
1159	C₆H₅CN	phenyl cyanide	phcn
1160	C₄O₄^--	squarate dianion	c4o4--
1161	S₈	Octasulfur	s8
1162	C₆H₄O₂	parabenzoquinone	pbq
1163	C₄H₄N₂O₂	Uracil	uracil
1164	C₆H₅OCH₃	Anisole	anisole
1165	C₆H₁₂O₂	Methyl pivalate	c598981
1166	C₆H₁₂O₂	Hexanoic acid	hexa
1167	C₄F₄	tetrafluorcyclobutadiene	c4f4
1168	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1169	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1170	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1171	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1172	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1173	C₂F₆	hexafluoroethane	c2f6
1174	IF₇	Iodine heptafluoride	if7
1175	C₆H₄F₂	metadifluorobenzene	mdfb
1176	C₆H₄F₂	orthodifluorobenzene	odfb
1177	C₉H₈	Indene	indene
1178	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1179	C₉H₁₂	n-propyl benzene	prbz
1180	C₅H₄N₄	purine	purine
1181	C₈H₇N	Indole	indole
1182	C₆H₅NO₂	Nitrobenzene	c6h5no2
1183	C₆H₅COOH	benzoic acid	benzo
1184	CH₃COC₆H₅	acetophenone	acph
1185	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1186	C₁₀H₁₆	adamantane	adamantane
1187	C₆N₄	Tetracyanoethylene	tcne
1188	C₆N₄^-	tetracyanoethylene anion	tcne-
1189	C₄F₆	perfluorobutadiene	c4f6
1190	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1191	C₃F₈	perfluoropropane	c3f8
1192	Fe(CO)₅	Iron pentacarbonyl	ipc
1193	Fe(C₅H₅)₂	ferrocene	fecp2
1194	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1195	C₁₂H₈	Acenaphthylene	acenaph
1196	C₁₂H₁₀	biphenyl	biphenyl
1197	C₁₂H₁₀	Heptalene	heptalene
1198	C₆F₆	hexafluorobenzene	c6f6
1199	C₁₄H₁₀	Anthracene	anth
1200	C₁₄H₁₀	Phenanthrene	phenanthrene
1201	C₁₆H₁₀	Pyrene	pyrene
1202	C₁₈H₁₂	Tetracene	tetracene
1203	C₆₀	Buckminsterfullerene	c60

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