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

List of which calculations are completed at B2PLYP /TZVP

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	K	Potassium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	KH	Potassium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Mg	Magnesium atom	¹S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	TiH	Titanium monohydride	⁴Φ	C_∞v
22	ZnH⁺	Zinc, protonated
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	B	Boron atom	²P	K_h
26	Al	Aluminum atom	²P	K_h
27	Al^-	Aluminum atom anion	³P	K_h
28	Al⁺	Aluminum atom cation	¹S	K_h
29	Sc	Scandium atom	²D	K_h
30	Sc⁺	Scandium cation	³D	K_h
31	Ga	Gallium atom	²P
32	Ga^-	Gallium atom anion	³P	O_h
33	Ga⁺	Gallium atom cation	¹S
34	BH	Boron monohydride	¹Σ	C_∞v
35	BH	Boron monohydride	³Π	C_∞v
36	ScH	Scandium monohydride	¹Σ	C_∞v
37	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
38	GaH	Gallium monohydride	¹Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₃⁺	boron trihydride cation	²B₂	C_2v
41	BH₃⁺	boron trihydride cation		C_2v
42	AlH₃	aluminum trihydride	¹A₁^'	D_3h
43	AlH₃^-	aluminum trihydride anion		C_3v
44	ScH₃	Scandium trihydride	¹A₁^'	D_3h
45	ScH₃	Scandium trihydride	¹A₁	C_3v
46	BH₄	borohydride	²B₂	C_2v
47	BH₄^-	borohydride anion	¹A₁	T_d
48	C	Carbon atom	³P₀	K_h
49	C^-	Carbon atom anion	²D	K_h
50	Si	Silicon atom	³P	K_h
51	Si	Silicon atom	¹S	K_h
52	Si^-	Silicon atom anion	⁴S	K_h
53	Ge	Germanium atom	³P	K_h
54	Ge^-	Germanium anion	⁴S	K_h
55	Ge⁺	Germanium cation	²P	K_h
56	CH	Methylidyne	²Π_1/2	C_∞v
57	SiH	Silylidyne	²Π	C_∞v
58	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
59	GeH	germylidene	²Π	C_∞v
60	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	GeH₂	germylene	¹A₁	C_2v
68	CH₃	Methyl radical	²A₁	D_3h
69	CH₃^-	methyl anion	¹A₁	C_3v
70	CH₃⁺	methyl cation	¹A₁^'	D_3h
71	SiH₃	Silyl radical	²A₁	C_3v
72	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
73	GeH₃	Germyl radical	²A₁	C_3v
74	GeH₃⁺	germyl cation	¹A₁^'	D_3h
75	CH₄	Methane	¹A₁	T_d
76	CH₄^-	Methane anion	²A₁	T_d
77	CH₄^-	Methane anion	²A₁	C_3v
78	SiH₂D₂	silane-d2
79	SiH₄	Silane	¹A₁	T_d
80	GeH₄	Germane	¹A₁	T_d
81	SiH₅⁺	Silane, protonated
82	N	Nitrogen atom	⁴S	K_h
83	P	Phosphorus atom	⁴S	K_h
84	V	Vanadium atom	⁴F	K_h
85	V⁺	Vanadium atom cation	⁵D	K_h
86	As	Arsenic atomic	⁴S	K_h
87	As^-	Arsenic anion	³P	K_h
88	As⁺	Arsenic cation	³P	K_h
89	PH	phosphorus monohydride	³Σ^-	C_∞v
90	AsH	Arsenic monohydride	³Σ	C_∞v
91	NH₂	Amino radical	²B₁	C_2v
92	NH₂⁺	Amino cation	³B₁	C_2v
93	NH₂⁺	Amino cation	¹A₁	C_2v
94	NH₃	Ammonia	¹A₁	C_3v
95	NH₃^-	Ammonia anion	²A₁	C_3v
96	NH₃⁺	ammonia cation	²A₂^"	D_3h
97	PH₃	Phosphine	¹A₁	C_3v
98	PH₃⁺	Phosphine cation	²A₁	C_3v
99	AsH₃	Arsine	¹A₁	C_3v
100	AsH₃⁺	Arsine cation	²A₁	C_3v
101	AsH₄⁺	Arsonium
102	NH₄	Ammonium radical
103	NH₄⁺	ammonium cation	¹A₁	T_d
104	PH₄	Phosphoranyl radical
105	PH₄⁺	phosphonium cation
106	O	Oxygen atom	³S	K_h
107	S	Sulfur atom	³P	K_h
108	S	Sulfur atom
109	S^-	Sulfur atom anion	²P	K_h
110	S⁺	Sulfur atom cation	⁴S	K_h
111	Se	Selenium atom	³P	K_h
112	Se^-	Selenium atom anion	²P	K_h
113	Se⁺	Selenium atom cation	⁴S	K_h
114	OH	Hydroxyl radical	²Π	C_∞v
115	OH^-	hydroxide anion	¹Σ	C_∞v
116	OH⁺	hydoxyl cation	³Σ	C_∞v
117	HS	Mercapto radical	²Π	C_∞v
118	HS^-	mercapto anion	¹Σ	C_∞v
119	HS⁺	sulfur monohydride cation	³Σ	C_∞v
120	CrH	Chromium hydride	⁶Σ	C_∞v
121	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
122	HSe	Selenium monohydride	²Π	C_∞v
123	HSe^-	selenium monohydride anion	¹Σ	C_∞v
124	HSe⁺	selenium monohydride cation	³Σ	C_∞v
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	H₃O⁺	hydronium cation	¹A₁	C_3v
135	H₃S⁺	Sulfonium cation	¹A₁	C_3v
136	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
137	F	Fluorine atom	²P	K_h
138	F^-	Fluorine atom anion	¹S	K_h
139	F⁺	Fluorine atom cation	³S	K_h
140	F⁺	Fluorine atom cation	¹D	K_h
141	Cl	Chlorine atom	²P	K_h
142	Cl^-	Chlorine atom anion	¹S	K_h
143	Cl⁺	Chlorine atom cation	³P	K_h
144	Cl⁺	Chlorine atom cation	¹D	K_h
145	Br	Bromine atom	²P	K_h
146	Br^-	Bromine atom anion	¹S	K_h
147	Br⁺	Bromine atom cation	³P	K_h
148	HF	Hydrogen fluoride	¹Σ	C_∞v
149	HF^-	hydrogen fluoride anion	²Σ	C_∞v
150	HF⁺	hydrogen fluoride cation	²Π	C_∞v
151	HCl	Hydrogen chloride	¹Σ	C_∞v
152	HCl^-	hydrogen chloride anion	²Σ	C_∞v
153	HCl⁺	hydrogen chloride cation	²Π	C_∞v
154	HBr	hydrogen bromide	¹Σ	C_∞v
155	HBr^-	hydrogen bromide anion	²Σ	C_∞v
156	HBr⁺	hydrogen bromide cation	²Π	C_∞v
157	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
158	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
159	Ne	Neon atom	¹S	K_h
160	Ne	Neon atom
161	Kr	Krypton atom	¹S	K_h
162	Kr⁺	Krypton cation	²P	K_h
163	HeLi⁺	Helium Lithium cation
164	NeH	neon hydrogen	²Σ	C_∞v
165	ArH⁺	Argon hydride cation	¹Σ	C_∞v
166	KrH⁺	Protonated Krypton	¹Σ	C_∞v
167	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
168	NaLi	lithium sodium	¹Σ	C_∞v
169	Na₂	Sodium diatomic	¹Σ_g	D_∞h
170	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
171	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
172	NaK⁺	Sodium Potassium diatomic cation		1
173	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
174	BeMg	Beryllium Magnesium	¹Σ	C_∞v
175	LiB	Lithium boride	³Π	C_∞v
176	LiAl	Lithium Aluminum
177	NaAl	Sodium aluminum	¹Σ	C_∞v
178	BeB	Beryllium monoboride	²Π	C_∞v
179	B₂	Boron diatomic	³Σ_g	D_∞h
180	B₂	Boron diatomic	¹Σ_g	D_∞h
181	B₂	Boron diatomic	⁵Σ_u	D_∞h
182	B₂⁺	Boron diatomic cation	²Π	D_∞h
183	BAl	Boron Aluminum	³Σ	C_∞v
184	BGa	Boron Gallium	³Σ	C_∞v
185	AlGa	Aluminum Gallium	³Σ	C_∞v
186	AlGa	Aluminum Gallium	¹Σ	C_∞v
187	Ga₂	Gallium diatomic	³P_iu
188	HBBH	Diborane(2)	³Σ_G	D_∞h
189	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
190	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
191	B₂H₆	Diborane	¹A_g	D_2h
192	B₂H₆⁺	Diborane cation
193	Al₂H₆	dialane	¹A_G	D_2h
194	Ga₂H₆	digallane	¹A_G	D_2h
195	BeC	Beryllium Carbide	³Σ^-	C_∞v
196	BeC	Beryllium Carbide
197	CaC	Calcium monocarbide
198	AlC	Aluminum carbide	⁴Σ	C_∞v
199	BSi	Boron silicide	⁴Σ	C_∞v
200	BSi	Boron silicide	²Σ	C_∞v
201	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
202	C₂	Carbon diatomic	³Σ_g^-
203	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
204	SiC	silicon monocarbide	³Σ	C_∞v
205	SiC	silicon monocarbide	¹Σ	C_∞v
206	GeC	Germanium monocarbide	¹Σ	C_∞v
207	SiGe	Silicon Germanium
208	C₂H	Ethynyl radical	²Σ	C_∞v
209	C₂H^-	Ethynyl anion	¹Σ	C_∞v
210	C₂H₂	Acetylene	¹Σ_g	D_∞h
211	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
212	C₂H₂⁺	acetylene cation
213	H₂CC^-	vinylidene anion
214	HCCH^-	acetylene anion
215	HCCH^-	acetylene anion
216	Si₂H₂	disilyne
217	Si₂H₂	disilyne
218	Si₂H₂	disilyne
219	Si₂H₂	disilyne
220	CH₃Li	methyl lithium	¹A₁	C_3v
221	CH₂BH	methyleneborane	¹A₁	C_2v
222	C₂H₃	vinyl	²A^'	C_s
223	C₂H₃^-	vinyl anion	¹A^'	C_s
224	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
225	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
226	C₂H₄	Ethylene	¹A_g	D_2h
227	C₂H₄^-	Ethylene anion	²A_g	C_2h
228	C₂H₄⁺	Ethylene cation	²B₃	D₂
229	Si₂H₄	Disilene
230	Si₂H₄	Disilene
231	Si₂H₄	Disilene
232	CH₃BH₂	methylborane	¹A^'	C_s
233	C₂H₅	Ethyl radical	²A^'	C_s
234	C₂H₅^-	Ethyl anion	¹A^'	C_s
235	C₂H₆	Ethane	¹A_1g	D_3d
236	C₂H₆⁺	ethane cation	²A_g	C_i
237	Si₂H₆	disilane	¹E_u	D_3d
238	LiN	Lithium Nitride	³Σ	C_∞v
239	LiP	Lithium monophosphide
240	LiP	Lithium monophosphide
241	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
242	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
243	MgN	Magnesium Nitride
244	MgN	Magnesium Nitride
245	BP	Boron monophosphide	³Π	C_∞v
246	BP	Boron monophosphide	¹Σ	C_∞v
247	AlP	Aluminum monophosphide	³Σ	C_∞v
248	AlP	Aluminum monophosphide	³Π	C_∞v
249	AlP	Aluminum monophosphide	¹Σ	C_∞v
250	GaP	Gallium monophosphide	³Σ	C_∞v
251	GaP	Gallium monophosphide	¹Σ	C_∞v
252	GaAs	Gallium arsenide	³Π
253	GaAs	Gallium arsenide	¹Σ
254	BN	boron nitride	³Π	C_∞v
255	BN	boron nitride	¹Σ	C_∞v
256	CN	Cyano radical	²Σ	C_∞v
257	CN^-	cyanide anion	¹Σ	C_∞v
258	SiP	Silicon monophosphide	²Π	C_∞v
259	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
260	N₂	Nitrogen diatomic
261	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
262	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
263	PN	Phosphorus mononitride	¹Σ	C_∞v
264	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
265	HCN	Hydrogen cyanide	¹Σ	C_∞v
266	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
267	HNC⁺	hydrogen isocyanide cation
268	HCP⁺	Phosphaethyne cation
269	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
270	LiNH₂	lithium amide
271	HBNH	Boranimine	¹Σ	C_∞v
272	H₂NN	Isodiazene
273	N₂H₂	(E)-diazene	¹A_g	C_2h
274	N₂H₂	(Z)-Diazene	¹A₁	C_2v
275	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
276	CH₂NH	Methanimine	¹A^'	C_s
277	CH₂NH⁺	Methanimine cation
278	CHNH₂	aminomethylene
279	CHNH₂⁺	Aminocarbene cation
280	CH₂PH	Phosphaethene	¹A^'	C_s
281	BH₂NH₂	Boranamine
282	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
283	N₂H₄	Hydrazine	¹A	C₂
284	N₂H₄⁺	hydrazine cation	²A_G	C_2h
285	CH₃NH₂	methyl amine	¹A^'	C_s
286	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
287	SiH₃NH₂	Silane, amino
288	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
289	BH₃PH₃	borane phosphine
290	BH₃NH₃	borane ammonia	¹A₁	C_3v
291	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
292	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
293	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
294	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
295	N₂H₇⁺	ammonia ammonium dimer
296	LiO	lithium oxide	²Σ	C_∞v
297	LiS	Lithium monosulfide	²Π	C_∞v
298	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
299	NaO	sodium monoxide	²Σ	C_∞v
300	KO	Potassium monoxide	²Σ	C_∞v
301	KO⁺	Potassium monoxide cation	³Σ	C_∞v
302	NaS	Sodium sulfide	²Π	C_∞v
303	LiSe	Lithium monoselenide
304	CaO	Calcium monoxide	¹Σ	C_∞v
305	CaS	Calcium sulfide	¹Σ	C_∞v
306	BO	boron monoxide	²Σ	C_∞v
307	ScO	Scandium monoxide	²Σ	C_∞v
308	GaO	Gallium monoxide	²Σ	C_∞v
309	GaS	Gallium monosulfide
310	CO	Carbon monoxide	¹Σ	C_∞v
311	CO^-	carbon monoxide anion	²Π	C_∞v
312	CO⁺	carbon monoxide cation	²Σ	C_∞v
313	SiO	Silicon monoxide	¹Σ	C_∞v
314	SiS	silicon monosulfide	¹Σ	C_∞v
315	TiO	Titanium monoxide	³Δ	C_∞v
316	CSe	Carbon monoselenide	¹Σ	C_∞v
317	GeO	Germanium monoxide	¹Σ	C_∞v
318	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
319	GeS	Germanium monosulfide	¹Σ	C_∞v
320	SiSe	Silicon Monoselenide
321	SiSe⁺	Silicon Monoselenide cation
322	GeSe	Germanium monoselenide
323	NO	Nitric oxide	²Π	C_∞v
324	NO^-	nitric oxide anion	³Σ	C_∞v
325	NO⁺	nitric oxide cation	¹Σ	C_∞v
326	NS	Mononitrogen monosulfide	²Π	C_∞v
327	PO	Phosphorus monoxide	²Π	C_∞v
328	PS	phosphorus sulfide	²Σ	C_∞v
329	VO	Vanadium monoxide	⁴Σ^-
330	NSe	Nitrogen monoselenide	²Π	C_∞v
331	AsS	Arsenic monosulfide	²Π	C_∞v
332	PSe	Phosphorus monoselenide	²Π	C_∞v
333	AsSe	Arsenic monoselenide	²Π	C_∞v
334	O₂	Oxygen diatomic	³Σ_g	D_∞h
335	O₂^-	oxygen diatomic anion	²Π	D_∞h
336	O₂^--	dioxygen dianion
337	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
338	SO	Sulfur monoxide	³Σ	C_∞v
339	SO	Sulfur monoxide	¹Σ	C_∞v
340	SO⁺	sulfur monoxide cation	²Π	C_∞v
341	S₂	Sulfur diatomic	³Σ_g	D_∞h
342	SeO	Selenium monoxide	³Σ	C_∞v
343	Se₂	Selenium diatomic	³Σ_g	D_∞h
344	LiOH	lithium hydroxide	¹Σ	C_∞v
345	KOH	Potassium hydroxide	¹Σ	C_∞v
346	BeOH	beryllium monohydroxide	²A^'	C_s
347	BeOH	beryllium monohydroxide	²Σ	C_∞v
348	HBO	Boron hydride oxide	¹Σ	C_∞v
349	HBS	hydrogen boron sulfide	¹Σ	C_∞v
350	COH	Hydroxymethylidyne
351	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
352	HCO	Formyl radical	²A^'	C_s
353	HCO^-	formyl anion	¹A^'	C_s
354	HCO⁺	Formyl cation	¹Σ	C_∞v
355	HNO	Nitrosyl hydride	¹A^'	C_s
356	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
357	NOH	Hydroxyimidogen	³A^"	C_s
358	NOH⁺	O-protonated nitric oxide	²A^'	C_s
359	HO₂	Hydroperoxy radical	²A^"	C_s
360	HO₂⁺	Hydroperoxy cation	³A^"	C_s
361	HSO⁺	Sulfur Monoxide, S-protonated
362	SOH	Sulfur Hydroxide
363	SOH⁺	Sulfur Monoxide, protonated
364	H₂CO	Formaldehyde	¹A₁	C_2v
365	H₂CO^-	formaldehyde anion	²A^'	C_s
366	H₂CO^-	formaldehyde anion
367	H₂CO⁺	formaldehyde cation	²B₂	C_2v
368	H₂CS	Thioformaldehyde	¹A₁	C_2v
369	H₂CS^-	thioformaldehyde anion
370	H₂CS^-	thioformaldehyde anion
371	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
372	H₂CSe	Selenoformaldehyde
373	H₂NO	nitroxide	²B₁	C_2v
374	H₂NO	nitroxide	²A^'	C_s
375	H₂O₂	Hydrogen peroxide	¹A	C₂
376	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
377	H₂OO	water oxide
378	HOSH	hydrogen thioperoxide
379	H₂S₂	Disulfane	¹A	C₂
380	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
381	H₂Se₂	hydrogen diselenide
382	CH₂OH	Hydroxymethyl radical	²A	C₁
383	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
384	CH₃O^-	methoxy anion	¹A₁	C_3v
385	CH₃O⁺	Methoxy cation	³A₁	C_3v
386	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
387	NH₂OH	hydroxylamine	¹A^'	C_s
388	NH₂OH⁺	Hydroxylamine cation
389	NH₂SH	Thiohydroxylamine
390	NH₂SH	Thiohydroxylamine
391	NH₃S	sulfidoazane
392	CH₃OH	Methyl alcohol	¹A^'	C_s
393	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
394	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
395	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
396	CH₃SH	Methanethiol	¹A^'	C_s
397	CH₃SH⁺	Methanethiol cation	²A^"	C_s
398	SiH₃OH	silanol
399	NH₂OH₂⁺	protonated hydroxylamine
400	NH₃OH⁺	N-protonated hydroxylamine
401	H₂OH₂O	water dimer	¹A^'	C_s
402	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
403	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
404	LiF	lithium fluoride	¹Σ	C_∞v
405	LiCl	lithium chloride	¹Σ	C_∞v
406	NaF	sodium fluoride	¹Σ	C_∞v
407	NaF⁺	sodium fluoride cation	²Σ	C_∞v
408	NaCl	Sodium Chloride	¹Σ	C_∞v
409	LiBr	Lithium Bromide	¹Σ	C_∞v
410	LiF⁺	lithium fluoride cation	²Π	C_∞v
411	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
412	TiCl	Titanium Monochloride	⁴Σ	C_∞v
413	ZnF	Zinc monofluoride	²Σ	C_∞v
414	CaBr	Calcium monobromide
415	BF	Boron monofluoride	¹Σ	C_∞v
416	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
417	AlCl	Aluminum monochloride	¹Σ	C_∞v
418	ScF	Scandium monofluoride	¹Σ	C_∞v
419	GaF	Gallium monofluoride	¹Σ	C_∞v
420	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
421	AlBr	Aluminum monobromide
422	GaCl	Gallium monochloride	¹Σ_G	C_∞v
423	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
424	GaBr	Gallium monobromide
425	CF	Fluoromethylidyne	²Π	C_∞v
426	SiF	silicon monofluoride	²Π	C_∞v
427	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
428	SiCl	Clorosilylidyne	²Π	C_∞v
429	CBr	Carbon monobromide	²Π	C_∞v
430	GeF	Germanium monofluoride	²Π	C_∞v
431	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
432	GeCl	Germanium monochloride	²Π	C_∞v
433	GeCl⁺	Germanium monochloride cation
434	SiBr	Silicon monobromide	²Π	C_∞v
435	SiBr⁺	Silicon monobromide cation
436	NCl	nitrogen monochloride	³Σ	C_∞v
437	AsF	Arsenic monofluoride	³Σ	C_∞v
438	AsCl	Arsenic monochloride	³Σ	C_∞v
439	PBr	Phosphorus monobromide
440	FO	Oxygen monofluoride	²Π	C_∞v
441	ClO	Monochlorine monoxide	²Π	C_∞v
442	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
443	SF	Monosulfur monofluoride	²Π	C_∞v
444	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
445	SCl	sulfur monochloride	²Π	C_∞v
446	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
447	BrO	Bromine monoxide	²Π	C_∞v
448	BrO⁺	Bromine monoxide cation
449	SeF	Selenium monofluoride	²Π	C_∞v
450	SBr	Sulfur monobromide radical
451	SBr⁺	Sulfur monobromide cation
452	SeCl	Selenium monochloride	²Π	C_∞v
453	SeBr	Selenium monobromide
454	BrCl	Bromine monochloride	¹Σ	C_∞v
455	F₂	Fluorine diatomic	¹Σ_g	D_∞h
456	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
457	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
458	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
459	ClF⁺	clorine monofluoride cation	²Π	C_∞v
460	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
461	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
462	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
463	BrF	Bromine monofluoride	¹Σ	C_∞v
464	Br₂	Bromine diatomic	¹Σ_g	D_∞h
465	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
466	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
467	HCF	Fluoromethylene	¹A^'	C_s
468	HCF	Fluoromethylene	³A^"	C_s
469	HSiF	fluorosilylene
470	HSiCl	Chlorosilylene
471	HSiBr	monobromosilylene
472	HOF	Hypofluorous acid	¹A^'	C_s
473	HOCl	hypochlorous acid	¹A^'	C_s
474	HOCl⁺	hypochlorous acid cation
475	HOBr	Hypobromous acid	¹A^'	C_s
476	F₂H⁺	Fluorine, protonated	¹A^'	C_s
477	ClFH⁺	Chlorine fluoride, F-protonated
478	FClH⁺	Chlorine fluoride, Cl-protonated
479	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
480	CH₂Br	bromomethyl radical
481	CH₂F	fluoromethyl radical	²A	C_s
482	CH₂F⁺	fluoromethyl cation
483	CH₂Cl⁺	chloromethyl cation
484	CH₂Cl	chloromethyl radical	²A^'	C_s
485	CH₂Cl	chloromethyl radical	²B₁	C_2v
486	NH₂Cl	chloramine	¹A^'	C_s
487	CH₃F⁺	methyl fluoride cation
488	CD₃F	methylfluoride-d3	¹A₁	C_3v
489	CH₃F	Methyl fluoride	¹A₁	C_3v
490	CH₃Cl	Methyl chloride	¹A₁	C_3v
491	CH₃Cl⁺	Methyl chloride cation
492	SiH₃F	monofluorosilane	¹A₁	C_3v
493	SiH₃Cl	chlorosilane	¹A₁	C₁
494	CH₃Br	methyl bromide	¹A₁	C_3v
495	GeH₃F	monofluorogermane
496	GeH₃Cl	monochlorogermane
497	SiH₃Br	bromosilane	¹A₁	C_3v
498	NH₃Cl⁺	protonated monochloroammonia
499	CH₃ClH⁺	methyl chloride, protonated
500	NH₄Cl	Ammonium chloride
501	LiNe⁺	Lithium Neon cation
502	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
503	Ar₂	Argon diatomic	¹S_g	D_∞h
504	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
505	Li₃	Lithium trimer	²B₂	C_2v
506	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
507	C₃	carbon trimer	¹Σ_g	D_∞h
508	C₃	carbon trimer	¹A₁	C_2v
509	SiC₂	Silicon dicarbide
510	C₃H₃	cyclopropenyl radical	²A^'	C_s
511	C₃H₄	cyclopropene	¹A₁	C_2v
512	CH₂CCH₂	allene	¹A₁	D_2d
513	CH₃CCH	propyne	¹A^'	C_3v
514	C₃H₅	Allyl radical	²A₂	C_2v
515	C₃H₅	Allyl radical	²A^"	C_s
516	C₃H₆	Cyclopropane	¹A₁^'	D_3h
517	CH₂CHCH₃	Propene	¹A^'	C_s
518	C₃H₇	n-Propyl radical	²A^"	C₁
519	C₃H₇⁺	cyclopropane, protonated
520	CH₃CHCH₃	Isopropyl radical	²A	C₂
521	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
522	C₃H₈	Propane	¹A₁	C_2v
523	Si₃H₈	trisilane
524	LiCN	lithium cyanide	¹Σ	C*V LiCN
525	LiCN	lithium cyanide	¹A^'	C_s
526	LiCN	lithium cyanide	¹Σ	C*V LiNC
527	NaCN	Sodium Cyanide	¹Σ	C_∞v
528	NaCN	Sodium Cyanide	¹A	C_s
529	NaCN	Sodium Cyanide	¹Σ	C_∞v
530	KCN	Potassium cyanide	¹Σ	C_∞v
531	KCN	Potassium cyanide	¹Σ	C_∞v
532	KCN	Potassium cyanide	¹A^'	C_s
533	ZnCN	Zinc monocyanide	²Σ	C_∞v
534	ZnNC	Zinc isocyanide	²Σ	C_∞v
535	AlCN	Aluminum monocyanide
536	AlNC	Aluminum isocyanide
537	CNN	Diazocarbene
538	N₃	azide radical	²Π_g	D_∞h
539	N₃⁺	azide cation	³Σ_g	D_∞h
540	N₃⁺	azide cation	³Σ	C_∞v
541	HCCN	cyanomethylene	³A^"	C_s
542	HCCN	cyanomethylene	³Σ	C_∞v
543	HCCN	cyanomethylene
544	HN₃	hydrogen azide	¹A^'	C_s
545	HN₃⁺	Hydrazoic acid cation
546	HNCNH	diiminomethane	¹A	C₂
547	NH₂CN	cyanamide	¹A₁	C_2v
548	HNNNH⁺	1,2-Triazadienium
549	NH₂NN⁺	hydrazoic acid, protonated
550	CH₃CN	Acetonitrile	¹A₁	C_3v
551	CH₃CN^-	acetonitrile anion	²E	C_3v
552	CH₃CN^-	acetonitrile anion	²A^'	C_s
553	CHNCH₂	2H-Azirine
554	CHNHCH	1H-Azirine
555	H₂CCNH	Ethenimine
556	H₂CNCH	methyleneaminomethylene
557	HCCNH₂	Ethynamine
558	HCNCH₂⁺	2H-Azirine cation
559	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
560	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
561	NH₂CNH⁺	cyanamide, cn protonated
562	NH₃CN⁺	cyanamide, amine protonated
563	CH₂CHNH	vinylazine	²A^"	CS cis
564	CH₂CHNH	vinylazine	²A^"	CS trans
565	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
566	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
567	CH₃CH₂NH₂	Ethylamine
568	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
569	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
570	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
571	Li₂O	dilithium oxide	¹Σ_g	D_∞h
572	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
573	Li₂S	dilithium sulfide	¹A₁	C_2v
574	Na₂O	disodium monoxide	¹Σ_g	Linear
575	Na₂O	disodium monoxide	¹A₁	C_2v
576	Na₂S	Sodium sulfide
577	Na₂S	Sodium sulfide
578	LiO₂	Lithium dioxide
579	NaO₂	Sodium superoxide
580	CCO	Dicarbon monoxide	³Σ	C_∞v
581	CCO	Dicarbon monoxide	¹Π	C_∞v
582	NCO	isocyanato radical	²Π	C_∞v
583	N₂O	Nitrous oxide	¹Σ	C_∞v
584	N₂O^-	Nitrous oxide anion	²A^'	C_s
585	CO₂	Carbon dioxide	¹Σ_g	D_∞h
586	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
587	OCS	Carbonyl sulfide	¹Σ	C_∞v
588	CS₂	Carbon disulfide	¹Σ_g	D_∞h
589	CS₂^-	Carbon disulfide anion	²A₁	C_2v
590	TiO₂	Titanium dioxide	¹A₁	C_2v
591	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
592	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
593	OCSe	Carbonyl selenide	¹Σ	C_∞v
594	SCSe	Carbon sulfide selenide
595	CSe₂	Carbon diselenide	¹A₁	D_∞h
596	NO₂	Nitrogen dioxide	²A₁	C_2v
597	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
598	NSO	sulfinyl amidogen
599	SNO	Nitrogen oxide sulfide
600	O₃	Ozone	¹A₁	C_s
601	SO₂	Sulfur dioxide	¹A₁	C_2v
602	SSO	Disulfur monoxide	¹A^'	C_s
603	S₃	Sulfur trimer	¹A₁	C_2v
604	S₃	Sulfur trimer
605	S₃⁺	Sulfur trimer cation	²B₂	C_2v
606	SeO₂	Selenium dioxide	¹A₁	C_2v
607	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
608	HCCO	ketenyl radical	²Π	C_∞v
609	HCCO	ketenyl radical	²A^"	C_s
610	HCNO	fulminic acid	¹Σ	C_∞v
611	HCNO	fulminic acid	¹A^'	C_s
612	HNCS	Isothiocyanic acid
613	HSCN	thiocyanic acid	¹A^'	C_s
614	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
615	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
616	HOCO	Hydrocarboxyl radical	¹A^'	cis
617	HOCO	Hydrocarboxyl radical	¹A^'	trans
618	O₃H⁺	protonated ozone	¹A^'	C_s
619	O₃H⁺	protonated ozone
620	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
621	C₂H₂O	Oxirene	¹A₁	C_2v
622	CH₂CO	Ketene	¹A₁	C_2v
623	CH₂CS	Thioketene
624	Be(OH)₂	Beryllium hydroxide
625	Be(OH)₂	Beryllium hydroxide
626	NH₂NO	Nitrosamide	¹A	C₁
627	H₂COO	Dioxymethyl radical	²A^'	C_s
628	H₂COO⁺	dioxymethyl cation	²A^'	C_s
629	HCOOH	Formic acid	¹A^'	C_s
630	HCOOH	Formic acid
631	HSSSH	trisulfane	¹A^'	C_s
632	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
633	BH₃CO	Borane carbonyl	¹A₁	C_3v
634	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
635	CH₂COH⁺	ketene, protonated
636	CH₂NOH	formaldoxime	¹A^'	C_s
637	CH₃NO	nitrosomethane	¹A^'	C_s
638	CHONH₂	formamide	¹A^'	Planar
639	CHONH₂	formamide	¹A	Non-Planar
640	CNOH₃	1,2-oxaziridine	¹A	C₁
641	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
642	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
643	CHSNH₂	thioformamide
644	NHCHSH	Methanimidothioic acid
645	C₂H₄O	Ethylene oxide	¹A₁	C_2v
646	C₂H₄O⁺	ethylene oxide cation
647	CH₃CHO	Acetaldehyde	¹A^'	C_s
648	CH₃CHO⁺	acetaldehyde cation
649	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
650	C₂H₄S	Thiirane	¹A₁	C_2v
651	CH₂CHSH	Ethenethiol
652	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
653	NH₂CHOH⁺	Formamide, O-protonated
654	CH₃SSH	Hydrogen methyl disulfide
655	HSCH₂SH	Methanedithiol
656	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
657	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
658	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
659	NH₂CH₂OH	aminomethanol
660	CH₃CH₂OH	Ethanol	¹A^'	C_s
661	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
662	CH₃CH₂SH	ethanethiol	¹A^'	C_s
663	CH₃CH₂SH	ethanethiol	¹A	C₁
664	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
665	CH₃SCH₃⁺	dimethyl sulfide cation
666	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
667	CuF₂	Copper difluoride	²Π_g	D_∞h
668	CNF	iso cyanogen fluoride	¹Σ	C_∞v
669	BrCN	Cyanogen bromide	¹Σ	C_∞v
670	FBO	Boron monofluoride monoxide
671	BeBr₂	Beryllium bromide
672	CaBr₂	Calcium dibromide
673	FCO	Carbonyl fluoride	²A^'	C_s
674	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
675	ClCO	carbonyl monochloride	²A^'	C_s
676	BF₂	Boron difluoride radical	²A₁	C_2v
677	FNO	Nitrosyl fluoride	¹A^'	C_s
678	ClNO	Nitrosyl chloride	¹A^'	C_s
679	FNS	Thionitrosyl fluoride	¹A^'	C_s
680	FSN	Thiazyl fluoride	¹A^'	C_s
681	OPCl	Phosphorus oxychloride
682	CF₂	Difluoromethylene	¹A₁	D_∞h
683	CFCl	chlorofluoromethylene	¹A^'	C_s
684	SiF₂	Silicon difluoride	¹A₁	C_2v
685	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
686	GeCl₂	Germanium dichloride	¹A₁	C_2v
687	CBr₂	dibromomethylene	¹A₁	C_2v
688	CBr₂	dibromomethylene	³B₁	C_2v
689	FOO⁺	Fluorine dioxide cation
690	OClO	Chlorine dioxide	²B₁	D_∞h
691	OClO^-	Chlorine dioxide anion	¹A^'	C_s
692	ClSO	Sulfur chloride oxide	²A^"	C_s
693	BrOO	Bromine dioxide
694	OBrO	Bromine dioxide radical	²B₁	C_2v
695	PF₂	Phosphorus difluoride
696	PF₂⁺	Phosphorus difluoride cation
697	FClO	chlorosyl fluoride	¹A^'	C_s
698	ClOF	Chlorine hypofluorite	¹A^'	C_s
699	SF₂	sulfur difluoride	¹A₁	C_2v
700	SeF₂	Selenium difluoride
701	SeCl₂	Selenium Dichloride
702	SBr₂	Sulfur dibromide
703	SeBr₂	Selenium dibromide
704	Br₃^-	tribromide anion
705	SFCl	Sulfur chloride fluoride
706	HCCF	Fluoroacetylene	¹Σ	C_∞v
707	HCCCl	Chloroacetylene	¹Σ	C_∞v
708	HCCBr	bromoacetylene	¹Σ	C_∞v
709	HFCO⁺	formyl fluoride cation	²A^'	C_s
710	CHCl₂	dichloromethyl radical	²B₁	C_2v
711	CHCl₂	dichloromethyl radical	²A^'	C_s
712	CHF₂	difluoromethyl radical	²A	C_s
713	CHF₂⁺	difluoromethyl cation
714	CHFCl	Chlorofluoromethyl radical
715	CHFCl⁺	Chlorofluoromethyl cation
716	CHCl₂⁺	dichloromethyl cation
717	CHBr₂	dibromomethyl radical
718	NHF₂	difluoramine
719	NHCl₂	dichloroamine
720	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
721	SiH₂F₂	difluorosilane
722	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
723	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
724	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
725	CH₂Br₂	dibromomethane	¹A₁	C_2v
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	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
734	C₄	Carbon tetramer	³Σ_g	D_∞h
735	C₄	Carbon tetramer
736	C₄H₂	Diacetylene	¹Σ_g	D_∞h
737	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
738	C₄H₄	Tetrahedrane
739	C₄H₆	1-Methylcyclopropene	¹A	C₁
740	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
741	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
742	C₄H₈	methylcyclopropane	¹A^'	C_s
743	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
744	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
745	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
746	Li₃N	trilithium nitride	¹A^'	D_3h
747	Li₃N	trilithium nitride	¹A₁	C_3v
748	C₂N₂	Cyanogen	¹Σ_g	D_∞h
749	As₄	Arsenic tetramer	¹A₁	T_d
750	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
751	H₂CNCN	cyanamide, methylene
752	HNCCNH	Ethenediimine
753	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
754	CH₃N₃	methyl azide	¹A^'	C_s
755	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
756	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
757	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
758	C₂H₅CN	ethyl cyanide	¹A^'	C_s
759	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
760	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
761	H₂NCHCHNH₂	diaminoethylene
762	CH₇N₃	triaminomethane
763	C₄H₈	cyclobutane	¹A₁	D_2d
764	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
765	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
766	N(SiH₃)₃	trisilylamine
767	(CH₃)₃NH⁺	protonated trimethyl amine
768	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
769	K₂O₂	dipotassium dioxide
770	C₃O	Tricarbon monoxide	¹Σ	C_∞v
771	ONNO	NO dimer	¹A_g	trans C2H
772	ONNO	NO dimer	¹A₁	cis C2V
773	S₂N₂	Disulfur dinitride	¹A_G	D_2h
774	CS₃^--	Carbonotrithioate
775	NO₃^-	nitrate anion	¹A₁^'	D_3h
776	SO₃	Sulfur trioxide	¹A₁^'	D_3h
777	SO₃^--	Sulfate dianion
778	S₄	Sulfur tetramer
779	S₄	Sulfur tetramer
780	S₄	Sulfur tetramer
781	HNO₃	Nitric acid	¹A^'	C_s
782	NH₂NO₂	nitramide	¹A^'	C_s
783	C₃H₂O	Propadienal
784	C₃H₂O	Propadienal
785	C₂H₂O₂	Ethanedial	¹A_g	C_2h
786	H₂SO₃	Sulfurous acid	¹A^'	C_s
787	C₂H₃NO	Nitrosoethylene
788	CH₃NCO	methylisocyante
789	HOCH₂CN	cyanomethanol
790	CH₃NO₂	Methane, nitro-	¹A^'	C_s
791	NH₂COOH	Carbamic acid	¹A^'	C_s
792	NH₂COOH	Carbamic acid	¹A	C₁
793	H₃AlO₃	Aluminum hydroxide
794	CH₂CHCHO	Acrolein	¹A^'	C_s
795	CH₂CHCHO	Acrolein
796	NH₂CONH₂	Urea	¹A₁	C_2v
797	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
798	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
799	CH₃COCH₂	Acetonyl radical	²A^"	C_s
800	CH₂C(OH)NH₂	1-amino vinyl alchohol
801	CH₃C(OH)=NH	Ethaninidic acid
802	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
803	HCONHCH₃	N-methylformamide	¹A^'	CS cis
804	HCONHCH₃	N-methylformamide	¹A^'	CS trans
805	CH₃CSNH₂	Ethanethioamide
806	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
807	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
808	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
809	C₃H₅OH	Cyclopropanol	¹A	C₁
810	C₃H₆O	2-Propen-1-ol	¹A	C₁
811	C₃H₆O	Acetone enol	¹A^'	C_s
812	C₃H₆O	Oxetane	¹A₁	C_2v
813	C₃H₆O	Oxetane	¹A^'	C_s
814	CH₃CH₂CHO	Propanal	¹A^'	C_s
815	CH₃COCH₃	Acetone	¹A₁	C_2v
816	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
817	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
818	C₃H₇OH	1-Propanol
819	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
820	Li₂F₂	Lithium fluoride dimer
821	FNO₂	Nitryl fluoride	¹A₁	C_2v
822	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
823	ClONO	chlorine nitrite	¹A^'	CS cis
824	CF₂O	Carbonic difluoride	¹A₁	C_2v
825	CF₂O⁺	Carbonic difluoride cation
826	BF₃⁺	boron trifluoride cation	²B₂	C_2v
827	BF₃⁺	boron trifluoride cation
828	BClF₂	Chlorodifluoroborane
829	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
830	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
831	BCl₃⁺	Boron Trichloride cation
832	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
833	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
834	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
835	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
836	CF₂Cl	difluorochloromethyl radical
837	SiF₃	Silicon trifluoride radical	²A₁	C_3v
838	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
839	CFCl₂	dichlorofluoromethyl radical
840	CBr₃	tribromomethyl radical
841	ClO₂F	Chloryl fluoride	¹A^'	C_s
842	ClOOCl	Dichlorine dioxide	¹A	C₂
843	SSCl₂	Thiothionyl chloride
844	NF₃	Nitrogen trifluoride	¹A₁	C_3v
845	NCl₃	nitrogen trichloride	¹A₁	C_3v
846	AsCl₃	Arsenous trichloride	¹A₁	C_3v
847	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
848	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
849	ClF₃	Chlorine trifluoride	¹A₁	C_2v
850	HClO₃	Chloric Acid	¹A^'	C_s
851	HClO₃	Chloric Acid	¹A	C₁
852	CHF₃	Methane, trifluoro-	¹A₁	C_3v
853	SiHF₃	trifluorosilane
854	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
855	CHFClBr	fluorochlorobromomethane	¹A	C₁
856	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
857	CHBr₂F	dibromofluoromethane
858	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
859	AsF₃H⁺	Arsenic trifluoride, protonated
860	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
861	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
862	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
863	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
864	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
865	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
866	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
867	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
868	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
869	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
870	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
871	CH₂BrCH₂Cl	1-bromo-2-chloroethane
872	CH₂BrCH₂Cl	1-bromo-2-chloroethane
873	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
874	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
875	CH₂CHCH₂F	Allyl Fluoride
876	CH₂CHCH₂F	Allyl Fluoride
877	CH₃CHCHF	trans-1-Fluoro-1-propene
878	CH₂FCH₂OH	2-fluoroethanol
879	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
880	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
881	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
882	CH₂FCH₂CH₃	1-Fluoropropane
883	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
884	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
885	B₅H₉	pentaborane9
886	C₅H₄	pentatetraene
887	C₅H₆	Propellane	¹A₁	D_3h
888	C₅H₈	Bicyclo[1.1.1]pentane
889	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
890	CH₂N₄	1H-Tetrazole	¹A^'	C_s
891	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
892	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
893	C₄H₄N	pyrrolide radical	²A₂	C_2v
894	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
895	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
896	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
897	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
898	C₄H₅N	Pyrrole	¹A₁	C_2v
899	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
900	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
901	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
902	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
903	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
904	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
905	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
906	B₂O₃	diboron trioxide
907	B₂O₃	diboron trioxide
908	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
909	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
910	HSO₄^-	bisulfate anion	¹A^'	C_s
911	CHOOCHO	diformyl ether
912	C₃H₃NO	Isoxazole	¹A^'	C_s
913	C₃H₃NO	Oxazole	¹A^'	C_s
914	C₃H₃NS	Thiazole
915	C₄H₄O	Furan	¹A₁	C₂
916	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
917	C₄H₄Se	selenophene
918	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
919	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
920	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
921	CH₂CHSCHCH₂	Divinyl sulfide
922	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
923	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
924	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
925	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
926	C₄H₁₀O	1-Butanol	¹A^'	C_s
927	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
928	C₄H₁₀O	Methyl propyl ether	¹A	C₁
929	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
930	C₄H₉SH	1-Butanethiol
931	BrONO₂	Bromine nitrate	¹A^'	C_s
932	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
933	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
934	TiF₄	Titanium tetrafluoride	¹A₁	T_d
935	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
936	GeF₄	Germanium tetrafluoride	¹A₁	T_d
937	CCl₄	Carbon tetrachloride	¹A₁	T_d
938	CBrCl₂F	bromodichlorofluoromethane
939	CBr₂ClF	dibromochlorofluoromethane
940	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
941	CFBr₃	fluorotribromomethane	¹A₁	C_3v
942	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
943	CBr₄	Carbon tetrabromide	¹A₁	T_d
944	SiBr₄	Silicon tetrabromide	¹A₁	T_d
945	GeBr₄	Germanium tetrabromide
946	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
947	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
948	SeF₄	Selenium tetrafluoride
949	SCl₄	Sulfur tetrachloride
950	CH₂ClCCCl	1,3-dichloropropyne
951	CHCl₂CCH	3,3-dichloropropyne
952	CHCl₂CHO	dichloroacetaldehyde
953	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
954	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
955	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
956	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
957	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
958	CH₂FCH₂CH₂F	1,3-difluoropropane
959	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
960	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
961	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
962	C₂H₂N₂O	Furazan
963	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
964	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
965	C₆H₂	hexatriyne	¹Σ_g	D_∞h
966	C₆H₆	Prismane
967	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
968	C₆H₆	Benzene	¹A_1g	D_6h
969	C₆H₆	Benzvalene	¹A₁	C_2v
970	C₆H₆	Dewar Benzene
971	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
972	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
973	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
974	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
975	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
976	C₆H₁₀	3-Hexyne	¹A₁	C_2v
977	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
978	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
979	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
980	C₆H₁₂	hex-1-ene	¹A^'	C_s
981	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
982	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
983	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
984	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
985	C₃H₂O₃	vinylene carbonate
986	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
987	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
988	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
989	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
990	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
991	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
992	C₅H₆O	2H-Pyran
993	C₅H₆O	Pentadienal
994	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
995	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
996	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
997	C₅H₈O	Cyclopentanone	¹A	C₂
998	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
999	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1000	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1001	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1002	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1003	C₄F₂	difluorobutadiyne
1004	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1005	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1006	C₂ClF₃	Ethene, chlorotrifluoro-
1007	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1008	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1009	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1010	C₂Br₄	tetrabromoethene
1011	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1012	SiF₅^-	silicon pentafluoride anion
1013	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1014	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1015	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1016	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1017	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1018	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1019	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1020	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1021	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1022	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1023	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1024	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1025	C₄H₈O₂	Butanoic acid	¹A	C₁
1026	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1027	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1028	CH(CN)₃	tricyanomethane
1029	HN=C=C(CN)₂	Dicyanoketenimine
1030	C₅H₄O₂	furfural	¹A^'	OCCO cis
1031	C₅H₄O₂	furfural	¹A^'	OCCO trans
1032	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1033	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1034	C₅H₈O₂	Acetylacetone	¹A	C₂
1035	C₇H₁₀	Norbornene
1036	C₆H₁₂O	Oxepane
1037	F₂CCCF₂	tetrafluoroallene
1038	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1039	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1040	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1041	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1042	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1043	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1044	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1045	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1046	C₈H₆	Calicene	¹A₁	C_2v
1047	C₈H₈	cubane	¹A_1G	O_h
1048	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1049	C₈H₁₆	cyclooctane	¹A₁	D_4d
1050	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1051	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1052	S₄N₄	Tetrasulfur tetranitride
1053	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1054	C₅H₉NO₂	Proline	¹A	C₁
1055	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1056	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1057	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1058	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1059	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1060	C₆H₄Cl₂	1,4-dichlorobenzene
1061	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1062	C₉H₂₀	Nonane	¹A₁	C_2v
1063	C(CN)₄	tetracyanomethane	¹A₁	T_d
1064	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1065	C₃F₆	hexafluoropropene
1066	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1067	C₈H₁₈O	1-Octanol
1068	C₁₀H₈	Azulene	¹A₁	C_2v
1069	C₁₀H₈	naphthalene	¹A_g	D_2h
1070	C₁₀H₁₀	bullvalene
1071	C₁₀H₂₂	Decane	¹A_G	C_2h
1072	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1073	C₁₂H₈	biphenylene	¹A_g	D_2h
1074	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1075	S₂F₁₀	disulphur decafluoride
1076	C₁₃H₁₀	Fluorene
1077	C₁₄H₁₄	Bibenzyl	¹A	C₂
1078	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1079	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1080	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1081	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1082	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH^-	lithium hydride anion	lih-
20	NaH	sodium hydride	nah
21	NaH^-	sodium hydride anion	nah-
22	NaH⁺	sodium hydride cation	nah+
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Be⁺	Beryllium atom cation	be+
27	Mg^-	Magnesium atom anion	mg-
28	Mg⁺	Magnesium atom cation	mg+
29	Ca	Calcium atom	ca
30	Ca^-	Calcium atom anion	ca-
31	Ca⁺	Calcium atom cation	ca+
32	Zn	Zinc atom	zn
33	Zn^-	Zinc atom anion	zn-
34	Zn⁺	Zinc atom cation	zn+
35	BeH^-	berylium monohydride anion	beh-
36	BeH⁺	beryllium monohydride cation	beh+
37	MgH^-	magnesium monohydride anion	mgh-
38	MgH⁺	magnesium monohydride cation	mgh+
39	CaH	Calcium monohydride	cah
40	CaH⁺	Calcium monohydride cation	cah+
41	ZnH	Zinc monohydride	znh
42	BeH₂	beryllium dihydride	beh2
43	CaH₂	Calcium Hydride	cah2
44	ZnH₂	Zinc hydride	znh2
45	B^-	Boron atom anion	b-
46	B⁺	Boron atom cation	b+
47	BH^-	boron monohydride anion	bh-
48	BH⁺	boron monohydride cation	bh+
49	AlH	aluminum monohydride	alh
50	AlH^-	aluminum monohydride anion	alh-
51	AlH⁺	aluminum monohydride cation	alh+
52	BH₂	boron dihydride	bh2
53	BH₂^-	boron dihydride anion	bh2-
54	BH₂⁺	Boron dihydride cation	bh2+
55	AlH₂	aluminum dihydride	alh2
56	AlH₂^-	aluminum dihydride anion	alh2-
57	AlH₂⁺	aluminum dihydride cation	alh2+
58	BH₃	boron trihydride	bh3
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃⁺	aluminum trihydride cation	alh3+
61	GaH₃	Gallium trihydride	gah3
62	AlH₄^-	Aluminum tetrahydride anion	alh4-
63	C^-	Carbon atom anion	c-
64	C⁺	Carbon atom cation	c+
65	Si⁺	Silicon atom cation	si+
66	Ti	Titanium atom	ti
67	Ti^-	Titanium atom anion	ti-
68	Ti⁺	Titanium atom cation	ti+
69	Sn	Tin atom	sn
70	Sn⁺	Tin cation	sn+
71	CH^-	methylidyne anion	ch-
72	CH⁺	Methylidyne cation	ch+
73	SiH^-	silicon monohydride anion	sih-
74	SiH₂	silicon dihydride	sih2
75	SiH₂^-	silicon dihydride anion	sih2-
76	SiH₂⁺	silicon dihydride cation	sih2+
77	GeH₂^-	germylene anion	geh2-
78	SiH₃^-	Silyl anion	sih3-
79	CD₄	methane-d4	cd4
80	CH₂D₂	methane-d2	ch2d2
81	CH₃D	methane-d	ch3d
82	CH₄⁺	Methane cation	ch4+
83	CHD₃	methane-d3	chd3
84	SiH₄⁺	Silane cation	sih4+
85	SnH₄	Stannane	snh4
86	N^-	Nitrogen atom anion	n-
87	N⁺	Nitrogen atom cation	n+
88	P^-	Phosphorus atom anion	p-
89	P⁺	Phosphorus atom cation	p+
90	Sb	Antimony atom	sb
91	NH	Imidogen	nh
92	NH^-	Imidogen anion	nh-
93	NH⁺	imidogen cation	nh+
94	PH^-	phosphorus monohydride anion	ph-
95	PH⁺	phosphorus monohydride cation	ph+
96	AsH⁺	Arsenic monohydride cation	ash+
97	SbH	Antimony monohydride	sbh
98	ND₂	Amidogen-d2	nd2
99	NH₂^-	amino anion	nh2-
100	PH₂	Phosphino radical	ph2
101	PH₂^-	Phosphino anion	ph2-
102	PH₂⁺	Phosphino cation	ph2+
103	AsH₂	Arsenic dihydride	ash2
104	AsH₂⁺	Arsenic dihydride cation	ash2+
105	ND₃	Ammonia-d3	nd3
106	SbH₃	Stibine	sbh3
107	O^-	Oxygen atom anion	o-
108	O⁺	Oxygen atom cation	o+
109	Cr	Chromium atom	cr
110	Te	Tellurium atom	te
111	Te⁺	Tellurium atom cation	te+
112	DO	Hydroxyl-d	od
113	DS	Mercapto-d	ds
114	TeH	Telluryl radical	teh
115	D₂O	Deuterium oxide	d2o
116	D₂S	Hydrogen sulfide-d2	d2s
117	H₂S^-	Hydrogen sulfide anion	h2s-
118	H₂Te	Hydrogen Telluride	h2te
119	Mn	Manganese atom	mn
120	I	Iodine atom	iodine
121	I^-	Iodine atom anion	iodine-
122	I⁺	Iodine atom cation	iodine+
123	DF	Hydrofluoric acid-d	df
124	DCl	Hydrochloric acid-d	dcl
125	HI	Hydrogen iodide	hi
126	HI⁺	Hydrogen iodide cation	hi+
127	H₂F⁺	dihydrogen fluoride cation	h2f+
128	H₂I⁺	Iodonium	h2i+
129	Ne^-	Neon atom anion	ne-
130	Ne⁺	Neon atom cation	ne+
131	Ar	Argon atom	ar
132	Ar^-	Argon atom anion	ar-
133	Ar⁺	Argon atom cation	ar+
134	Fe	Iron atom	fe
135	Xe	Xenon atom	xe
136	NeH⁺	neon hydrogen cation	neh+
137	XeH⁺	Xenon, protonated	xeh+
138	Co	Cobalt atom	cobalt
139	Ni	Nickel atom	ni
140	Li₂	Lithium diatomic	li2
141	Li₂^-	lithium diatomic anion	li2-
142	Li₂⁺	lithium diatomic cation	li2+
143	NaLi^-	lithium sodium anion	lina-
144	NaLi⁺	lithium sodium cation	lina+
145	LiK	Lithium Potassium	lik
146	NaK	Sodium Potassium	nak
147	K₂	Potassium diatomic	k2
148	Cu₂	Copper diatomic	cu2
149	LiBe	Lithium Beryllium	libe
150	LiMg	Lithium magnesium	limg
151	NaBe	Sodium Beryllium	nabe
152	NaMg	Sodium Magnesium	namg
153	Be₂^-	Beryllium diatomic anion	be2-
154	Be₂⁺	Beryllium diatomic cation	be2+
155	Mg₂	Magnesium diatomic	mg2
156	Mg₂^-	magnesium diatomic anion	mg2-
157	Mg₂⁺	magnesium diatomic cation	mg2+
158	Ca₂	Calcium diatomic	ca2
159	B₂^-	Boron diatomic anion	b2-
160	Al₂	Aluminum diatomic	al2
161	Al₂^-	aluminum diatomic anion	al2-
162	Al₂⁺	aluminum diatomic cation	al2+
163	LiBH₄	Lithium borohydride	libh4
164	LiC	Lithium Carbide	lic
165	BC	boron monocarbide	bc
166	BC^-	boron monocarbide anion	bc-
167	BC⁺	boron monocarbide cation	bc+
168	C₂^-	carbon diatomic anion	c2-
169	SiC^-	silicon monocarbide anion	sic-
170	SiC⁺	silicon monocarbide cation	sic+
171	Si₂	Silicon diatomic	si2
172	Si₂^-	silcon diatomic anion	si2-
173	Si₂⁺	silcon diatomic cation	si2+
174	Ge₂	Germanium diatomic	ge2
175	C₂H⁺	Ethynyl cation	c2h+
176	ZnCH₂	Zinc methylene	znch2
177	CCH₂	vinylidene	vinylidene
178	CuCH₃	monomethyl copper	cuch3
179	ZnCH₃	Zinc monomethyl	znch3
180	CH₃CH	methylmethylene	ch3ch
181	CH₂SiH₂	silaethylene	ch2sih2
182	C₂H₅⁺	Ethyl cation	c2h5+
183	CH₃SiH₃	methyl silane	ch3sih3
184	GeH₃CH₃	methyl germane	geh3ch3
185	C₂H₇⁺	Ethane, protonated	c2h7+
186	LiN⁺	Lithium Nitride cation	lin+
187	BeN	Beryllium mononitride	ben
188	BeN^-	Beryllium mononitride anion	ben-
189	BN^-	boron nitride anion	bn-
190	AlN^-	aluminum mononitride anion	aln-
191	AlN⁺	aluminum mononitride cation	aln+
192	GaN	Gallium mononitride	gan
193	BN⁺	boron nitride cation	bn+
194	AlN	Aluminum nitride	aln
195	CN⁺	Cyano cation	cn+
196	CP	Carbon monophosphide	cp
197	CP^-	carbon monophosphide anion	cp-
198	CP⁺	carbon monophosphide cation	cp+
199	SiN	Silicon nitride	sin
200	SiN^-	silicon mononitride anion	sin-
201	SiN⁺	silicon mononitride cation	sin+
202	SiP^-	Silicon monophosphide anion	sip-
203	SiP⁺	Silicon monophosphide cation	sip+
204	TiN	Titanium mononitride	tin
205	PN^-	phosphorus nitride anion	pn-
206	PN⁺	phosphorus nitride cation	pn+
207	P₂^-	phosphorus diatomic anion	p2-
208	P₂⁺	phosphorus diatomic cation	p2+
209	AsN	Arsenic mononitride	asn
210	AsP	Arsenic monophosphide	asp
211	SbN	Antimony nitride	sbn
212	As₂	Arsenic diatomic	as2
213	HNB	hydrogen nitrogen boron	hnb
214	HNC	hydrogen isocyanide	hnc
215	HCN^-	Hydrogen cyanide anion	hcn-
216	HCP	Phosphaethyne	hcp
217	NNH	Dinitrogen monohydride	nnh
218	HPO	Hydrogen phosphorus oxide	hpo
219	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
220	CNH₂	Aminomethylidyne radical	cnh2
221	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
222	H₂CN	Dihydrogen cyanide radical	h2cn
223	H₂CN⁺	hydrocyanonium cation	h2cn+
224	HCNH	methyleneazane	hcnh
225	HCNH⁺	N-protonated HCN	hcnh+
226	P₂H₄	Diphosphine	p2h4
227	CH₃PH₂	Methyl phosphine	ch3ph2
228	CH₃NH₃⁺	protonated methylamine	ch3nh3+
229	LiO^-	lithium oxide anion	lio-
230	LiO⁺	lithium oxide cation	lio+
231	NaO^-	sodium oxide anion	nao-
232	NaO⁺	sodium oxide cation	nao+
233	CuO	Copper Monoxide	cuo
234	BeO	beryllium oxide	beo
235	BeO^-	Beryllium monoxide anion	beo-
236	BeO⁺	Beryllium monoxide cation	beo+
237	BeS	beryllium sulfide	bes
238	MgO	magnesium oxide	mgo
239	MgO^-	magnesium oxide anion	mgo-
240	MgO⁺	magnesium oxide cation	mgo+
241	MgS	magnesium sulfide	mgs
242	MgS^-	magnesium sulfide anion	mgs-
243	MgS⁺	magnesium sulfide cation	mgs+
244	ZnO	zinc monoxide	zno
245	ZnS	Zinc sulfide	zns
246	BeS^-	Beryllium monosulfide anion	bes-
247	BeS⁺	Beryllium monosulfide cation	bes+
248	BO^-	boron monoxide anion	bo-
249	AlO	Aluminum monoxide	alo
250	AlO^-	Aluminum monoxide anion	alo-
251	AlO⁺	aluminum monoxide cation	alo+
252	BS	boron sulfide	bs
253	BS^-	boron monosulfide anion	bs-
254	BS⁺	boron monosulfide cation	bs+
255	AlS	Aluminum sulfide	als
256	AlS^-	aluminum monosulfide anion	als-
257	AlS⁺	aluminum monosulfide cation	als+
258	BO⁺	boron monoxide cation	bo+
259	CS	carbon monosulfide	cs
260	CS^-	carbon monosulfide anion	cs-
261	CS⁺	carbon monosulfide cation	cs+
262	SiO^-	silicon monoxide anion	sio-
263	SiO⁺	silicon monoxide cation	sio+
264	SiS^-	silicon monosulfide anion	sis-
265	SiS⁺	silicon monosulfide cation	sis+
266	CSe^-	Carbon monoselenide anion	cse-
267	CSe⁺	Carbon monoselenide cation	cse+
268	NS^-	nitrogen sulfide anion	ns-
269	NS⁺	nitrogen sulfide cation	ns+
270	PO^-	phosphorus monoxide anion	po-
271	PO⁺	phosphorus monoxide cation	po+
272	PS^-	phosphorus monosulfide anion	ps-
273	PS⁺	phosphorus monosulfide cation	ps+
274	AsO	Arsenic monoxide	aso
275	SO^-	sulfur monoxide anion	so-
276	S₂^-	sulfur diatomic anion	s2-
277	S₂⁺	sulfur diatomic cation	s2+
278	SeO^-	selenium monoxide anion	seo-
279	SeO⁺	selenium monoxide cation	seo+
280	SeS	Selenium monosulfide	ses
281	SeS^-	selenium monosulfide anion	ses-
282	SeS⁺	selenium monosulfide cation	ses+
283	TeO	Tellurium monoxide	teo
284	Se₂^-	selenium diatomic anion	se2-
285	Se₂⁺	selenium diatomic cation	se2+
286	Te₂	Tellurium diatomic	te2
287	NaOH	sodium hydroxide	naoh
288	MgOH	magnesium hydroxide	mgoh
289	CaOH	Calcium monohydroxide	caoh
290	HCS	Thioformyl radical	hcs
291	HCS^-	Thioformyl anion	hcs-
292	HCS⁺	Thioformyl cation	hcs+
293	HNO^-	Nitrosyl hydride anion	hno-
294	HNS	Sulfur imide	hns
295	HNS^-	Sulfur imide anion	hns-
296	HO₂^-	Hydroperoxy anion	ho2-
297	HS₂	Thiosulfeno radical	hs2
298	HOCH	hydroxycarbene	hoch
299	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
300	CH₃O	Methoxy radical	ch3o
301	CH₃S	thiomethoxy	ch3s
302	NH₃O	Ammonia Oxide	nh3o
303	H₂POH	Phosphinous acid	h2poh
304	H₃PO	Phosphine oxide	h3po
305	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
306	CH₃SeH	Methane selenol	ch3seh
307	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
308	H₂ONH₃	Water Ammonia Dimer	h2onh3
309	LiCl^-	lithium chloride anion	licl-
310	LiCl⁺	lithium chloride cation	licl+
311	NaF^-	sodium fluoride anion	naf-
312	KF	Potassium Fluoride	kf
313	NaCl^-	sodium chloride anion	nacl-
314	NaCl⁺	sodium chloride cation	nacl+
315	KCl	Potassium Chloride	kcl
316	CuF	Copper monofluoride	cuf
317	LiBr^-	lithium bromide anion	libr-
318	LiBr⁺	lithium bromide cation	libr+
319	CuCl	Copper monochloride	cucl
320	NaBr	Sodium Bromide	nabr
321	NaBr^-	sodium bromide anion	nabr-
322	NaBr⁺	sodium bromide cation	nabr+
323	KBr	Potassium Bromide	kbr
324	LiI	Lithium Iodide	lii
325	NaI	Sodium Iodide	nai
326	KI	Potassium Iodide	ki
327	LiF^-	lithium fluoride anion	lif-
328	BeF	Beryllium monofluoride	bef
329	BeF^-	Beryllium monofluoride anion	bef-
330	BeF⁺	Beryllium monofluoride cation	bef+
331	BeCl	beryllium monochloride	becl
332	MgF	Magnesium monofluoride	mgf
333	MgF^-	magnesium fluoride anion	mgf-
334	CaF	Calcium monofluoride	caf
335	MgCl	magnesium monochloride	mgcl
336	MgCl^-	magnesium monochloride anion	mgcl-
337	MgCl⁺	magnesium monochloride cation	mgcl+
338	CaCl	calcium monochloride	cacl
339	ZnF^-	Zinc monofluoride anion	znf-
340	ZnF⁺	Zinc monofluoride cation	znf+
341	ZnCl	Zinc monochloride	zncl
342	BeCl^-	beryllium monochloride anion	becl-
343	BeCl⁺	beryllium monochloride cation	becl+
344	BF^-	Boron monofluoride anion	bf-
345	BF⁺	Boron monofluoride cation	bf+
346	AlF^-	Aluminum monofluoride anion	alf-
347	AlF⁺	Aluminum monofluoride cation	alf+
348	BCl	boron monochloride	bcl
349	BCl^-	boron monochloride anion	bcl-
350	BCl⁺	boron monochloride cation	bcl+
351	AlCl^-	aluminum monochloride anion	alcl-
352	AlCl⁺	aluminum monochloride cation	alcl+
353	BBr	Boron monobromide	bbr
354	AlI	Aluminum monoiodide	ali
355	CF^-	carbon monofluoride anion	cf-
356	CF⁺	carbon monofluoride cation	cf+
357	CCl	carbon monochloride	ccl
358	CCl^-	carbon monochloride anion	ccl-
359	CCl⁺	carbon monochloride cation	ccl+
360	SiF^-	silicon monofluoride anion	sif-
361	SiCl^-	silicon monochloride anion	sicl-
362	SiCl⁺	silicon monochloride cation	sicl+
363	NF	nitrogen fluoride	nf
364	NF^-	nitrogen monofluorine anion	nf-
365	NF⁺	nitrogen monofluoirde cation	nf+
366	NCl^-	nitrogen monochloride anion	ncl-
367	NCl⁺	nitrogen monochloride cation	ncl+
368	PF	phosphorus monofluoride	pf
369	PF^-	phosphorus monofluoride anion	pf-
370	PF⁺	phosphorus monofluoride cation	pf+
371	PCl	phosphorus chloride	pcl
372	PCl^-	phosphorus monochloride anion	pcl-
373	PCl⁺	phosphorus monochloride cation	pcl+
374	NBr	nitrogen monobromide	nbr
375	SbF	Antimony monofluoride	sbf
376	SbCl	Antimony monochloride	sbcl
377	FO^-	flourine oxide anion	fo-
378	FO⁺	fluorine monoxide cation	fo+
379	ClO^-	chlorine monoxide anion	clo-
380	SF^-	sulfur monofluoride anion	sf-
381	SCl^-	sulfur monochloride anion	scl-
382	BrO^-	Bromine monoxide anion	bro-
383	IO	Iodine monoxide	io
384	ClF^-	clorine monofluoride anion	clf-
385	BrF^-	bromine fluoride anion	brf-
386	BrF⁺	bromine fluoride cation	brf+
387	BrCl^-	bromine chloride anion	brcl-
388	BrCl⁺	bromine chloride cation	brcl+
389	IF	Iodine monofluoride	if
390	ICl	Iodine monochloride	icl
391	IBr	Iodine monobromide	ibr
392	I₂	Iodine diatomic	i2
393	I₂⁺	Iodine diatomic cation	i2+
394	HCCl	Chloromethylene	hccl
395	CHBr	bromomethylene	chbr
396	DOCl	Hypochlorous acid-d	docl
397	HOBr⁺	Hypobromous acid cation	hobr+
398	HOI	Hypoiodous acid	hoi
399	FHF	Hydrogen difluoride	fhf
400	FHF^-	Hydrogen difluoride anion	fhf-
401	NH₂F	monofluoroamine	nh2f
402	H₂F₂	Hydrogen fluoride dimer	h2f2
403	CD₃Cl	methyl chloride d3	cd3cl
404	CH₃I	methyl iodide	ch3i
405	SiH₃I	Silyl Iodide	sih3i
406	Ne₂	Neon diatomic	ne2
407	C₃⁺	carbon trimer cation	c3+
408	C₃H₃	Propargyl radical	propargyl
409	C₃H₃^-	Propargyl anion	c3h3-
410	C₃H₃⁺	cyclopropenyl cation	cpr+
411	C₃H₃⁺	Propargyl cation	c3h3+
412	C₃H₅⁺	Allyl cation	allyl+
413	CH₃CHCH	1-propenyl radical	ch3chch
414	Zn(CH₃)₂	dimethyl zinc	dmz
415	SiH₂(CH₃)₂	dimethylsilane	dms
416	CuCN	Copper cyanide	cucn
417	CN₂	3H-Diazirin-3-ylidene	cn2
418	NCN	Cyanoimidogen	ncn
419	N₃^-	azide anion	n3-
420	HCNN	diazomethyl radical	hcnn
421	CH₂N₂	diazirine	ch2n2
422	CH₂NN	diazomethane	ch2nn
423	CH₃CN⁺	Acetonitrile cation	ch3cn+
424	CH₃NC	methyl isocyanide	ch3nc
425	CH₃CHN	methylmethaniminyl radical	ch3chn
426	NHCHNH₂	aminomethanimine	cn2h4
427	C₂H₅N	Aziridine	c2h5n
428	CH₂CHNH₂	aminoethene	aminoethene
429	CH₂NCH₃	N-methylmethanimine	nmm
430	CH₃CHNH	ethanimine	ethanimine
431	NH₂BHNH₂	diaminoborane	nh2bhnh2
432	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
433	CH₃NHCH₃	Dimethylamine	ch3nhch3
434	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
435	Li₂O⁺	dilithium oxide cation	li2o+
436	CNO^-	fulminate	cno-
437	NCO^-	cyanate	nco-
438	SCN	thiocyanato radical	scn
439	SCN^-	thiocyanide anion	scn-
440	BO₂	Boron dioxide	bo2
441	BO₂^-	Boron dioxide anion	bo2-
442	BO₂⁺	Boron dioxide cation	bo2+
443	N₂O⁺	Nitrous oxide cation	n2o+
444	NNS	Nitrogen sulfide	nns
445	PPO	Phosphorus oxide phosphide	ppo
446	CO₂^-	Carbon dioxide anion	co2-
447	OCS⁺	Carbonyl sulfide cation	cos+
448	SiO₂	silicon dioxide	sio2
449	CS₂⁺	Carbon disulfide cation	cs2+
450	GeS₂	Germanium disulfide	ges2
451	SCTe	Carbon sulfide Telluride	scte
452	NO₂^-	Nitrogen dioxide anion	no2-
453	PO₂	Phosphorus dioxide	po2
454	PO₂^-	Phosphorus dioxide anion	po2-
455	PO₂⁺	Phosphorus dioxide cation	po2+
456	AsO₂	Aresenic dioxide	aso2
457	O₃^-	Ozone anion	o3-
458	O₃⁺	Ozone cation	o3+
459	SO₂^-	Sulfur dioxide anion	so2-
460	SO₂⁺	Sulfur dioxide cation	so2+
461	S₃^-	Sulfur trimer anion	s3-
462	TeO₂	Tellurium Dioxide	teo2
463	CS₂H⁺	Carbon disulfide, protonated	cs2h+
464	HNCO	Isocyanic acid	hnco
465	HOCN	cyanic acid	hocn
466	HCO₂^-	formate anion	hco2-
467	HNNO	nitrosoazane	hnno
468	HCOO	formate neutral radical	hcoo
469	HOCO⁺	Hydrocarboxyl cation	hoco+
470	HNO₂	Nitrous acid	hno2
471	HNO₂⁺	nitrous acid cation	hno2+
472	CH₂CO⁺	Ketene cation	ch2co+
473	HCCOH	ethynol	hccoh
474	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
475	CH₂O₂	Dioxirane	diox
476	H₂O₃	Hydrogen trioxide	h2o3
477	NaOCH₃	Sodium methoxide	naoch3
478	CH₂CHO	Vinyloxy radical	ch2cho
479	CH₃CO	Acetyl radical	ch3co
480	CH₃CO^-	Acetyl anion	ch3co-
481	CH₃CO⁺	acetyl cation	ch3co+
482	CH₂OOH	CH2OOH radical	ch2ooh
483	CH₃OO	methylperoxy radical	ch3oo
484	CH₃OO^-	methylperoxy anion	ch3oo-
485	CH₃OO⁺	methylperoxy cation	ch3oo+
486	CH₂CHOH	ethenol	ch2choh
487	H₂CONH₂⁺	protonated formamide	h2conh2+
488	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
489	CH₂(OH)₂	methanediol	ch2o2h2
490	CH₃OOH	Methyl peroxide	ch3ooh
491	H₂OH₂CO	water formaldehyde dimer	h2oh2co
492	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
493	CH₃CH₂O	Ethoxy radical	ethoxy
494	CH₃OCH₂	methoxymethyl radical	ch3och2
495	CH₃OHH₂O	methanol water dimer	ch3ohh2o
496	H₂OCH₃OH	water methanol dimer	h2och3oh
497	ZnF₂	Zinc difluoride	znf2
498	FCN	Cyanogen fluoride	fcn
499	ClCN	chlorocyanogen	clcn
500	ICN	Cyanogen iodide	icn
501	BeF₂	Beryllium fluoride	bef2
502	MgF₂	Magnesium fluoride	mgf2
503	BeCl₂	Beryllium chloride	becl2
504	MgCl₂	Magnesium dichloride	mgcl2
505	CaCl₂	Calcium Chloride	cacl2
506	ZnCl₂	Zinc dichloride	zncl2
507	CaF₂	Calcium difluoride	caf2
508	BrNO	Nitrosyl bromide	brno
509	INO	Nitrosyl iodide	ino
510	CF₂^-	Difluoromethylene anion	cf2-
511	CF₂⁺	Difluoromethylene cation	cf2+
512	CCl₂	dichloromethylene	ccl2
513	CCl₂^-	dichloromethylene anion	ccl2-
514	CCl₂⁺	dichloromethylene cation	ccl2+
515	SiCl₂	Dichlorosilylene	sicl2
516	GeF₂	Germanium difluoride	gef2
517	FOO	Dioxygen monofluoride radical	foo
518	ClOO	chloroperoxy radical	cloo
519	ClOO⁺	chloroperoxy cation	cloo+
520	OClO⁺	Chlorine dioxide cation	oclo+
521	ClS₂	Sulfur chloride	cls2
522	NF₂	Difluoroamino radical	nf2
523	NF₂⁺	Difluoroamino cation	nf2+
524	F₂O	Difluorine monoxide	f2o
525	SF₂^-	sulfur difluoride anion	sf2-
526	SF₂⁺	sulfur difluoride cation	sf2+
527	Cl₂O	Dichlorine monoxide	cl2o
528	SCl₂	Sulfur dichloride	scl2
529	BrOCl	Bromine hypochlorite	brocl
530	BrOBr	Bromine oxide	brobr
531	F₃^-	trifluoride anion	f3-
532	Cl₃^-	trichloride anion	cl3-
533	I₃^-	triiodide	i3-
534	HCCF⁺	fluoroacetylene cation	hccf+
535	HFCO	formyl fluoride	hfco
536	COHCl	Formyl chloride	cohcl
537	COHBr	Formyl bromide	cohbr
538	BHF₂	Difluoroborane	bhf2
539	BHCl₂	Borane, dichloro-	bhcl2
540	HOClO	Chlorous acid	hoclo
541	CH₂FCl	fluorochloromethane	ch2fcl
542	CH₂FI	fluoroiodomethane	ch2fi
543	CH₂ClI	chloroiodomethane	ch2cli
544	CH₂BrI	bromoiodomethane	ch2bri
545	CH₂I₂	Diiodomethane	ch2i2
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	C₂H₅I	Ethyl iodide	c2h5i
555	KrF₂	Krypton difluoride	krf2
556	XeF₂	Xenon difluoride	xef2
557	C₄⁺	Carbon tetramer cation	c4+
558	C₂H₃CCH	1-Buten-3-yne	c2h3cch
559	C₄H₄	cyclobutadiene	cbd
560	H₂CCCCH₂	Butatriene	h2cccch2
561	C₄H₆	Cyclobutene	c822355
562	C₄H₆	Methylenecyclopropane	c6142730
563	CH₂CCHCH₃	1,2-Butadiene	butad12
564	CH₂CHCHCH₂	1,3-Butadiene	c106990
565	CH₃CCCH₃	2-Butyne	c503173
566	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
567	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
568	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
569	B(CH₃)₃	trimethylborane	bme3
570	Al(CH₃)₃	trimethyl aluminum	tma
571	C(CH₃)₃	Tert-butyl radical	tbutyl
572	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
573	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
574	CH₃CH(CH₃)CH₃	Isobutane	isobutane
575	SiH(CH₃)₃	trimethylsilane	trimsi
576	C₂N₂⁺	Cyanogen cation	c2n2+
577	P₄	Phosphorus tetramer	p4
578	HCCCN	Cyanoacetylene	hcccn
579	C₃H₃N	acrylonitrile	ch2chcn
580	CH₅N₃	Guanidine	guanidine
581	CH₆N₃⁺	guanidinium	ch6n3+
582	C₃H₇N	Cyclopropylamine	cpram
583	C₃H₇N	Azetidine	azet
584	C₂H₈N₂	Ethylenediamine	ethdiam
585	CH₃NHNHCH₃	dimethyl hydrazine	dmh
586	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
587	N(CH₃)₃	Trimethylamine	trimeam
588	As(CH₃)₃	trimethyl arsine	tmas
589	Li₂O₂	dilithium dioxide	li2o2
590	Na₂O₂	disodium dioxide	na2o2
591	B₂O₂	Diboron dioxide	b2o2
592	CO₃	Carbon trioxide	co3
593	CO₃^--	carbonate	co3--
594	NO₃	Nitrogen trioxide	no3
595	NO₃⁺	nitrogen trioxide cation	no3+
596	SO₃^-	Sulfur trioxide anion	so3-
597	SO₃⁺	Sulfur trioxide cation	so3+
598	SeO₃	selenium trioxide	seo3
599	TeO₃	Tellurium trioxide	teo3
600	HCO₃^-	bicarbonate anion	hco3-
601	HSO₃	Hydroxysulfonyl radical	hso3
602	C₂H₂CO	cyclopropenone	c2h2co
603	HCCCHO	2-propynal	hcccho
604	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
605	H₂CO₃	Carbonic acid	h2co3
606	H₂CS₃	thiocarbonic acid	h2cs3
607	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
608	CH₃COO^-	acetate anion	ch3coo-
609	CH₃ONO	Methyl nitrite	ch3ono
610	H₃BO₃	Boric acid	h3bo3
611	H₃CO₃⁺	carbonic acid, protonated	h3co3+
612	C₃H₄O	2-Propyn-1-ol	c107197
613	C₃H₄O	allenol	c9000071
614	C₃H₄O	Cyclopropanone	cpone
615	C₃H₄O	Methylketene	c6004440
616	NH₂CONH₂⁺	Urea cation	urea+
617	NH₂CSNH₂	Thiourea	thiourea
618	C₂H₄O₂	1,3-dioxetane	c2h4o2
619	CH₃COOH	Acetic acid	ch3cooh
620	CH₃OCHO	methyl formate	ch3ocho
621	CHOCH₂OH	hydroxy acetaldehyde	haa
622	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
623	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
624	HCOOHH₂O	Formic acid water dimer	hcoohh2o
625	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
626	CH₃CONH₂	Acetamide	acetamide
627	C₂H₅OO	ethylperoxy radical	c2h5oo
628	C₃H₆O	Propylene oxide	prox
629	CH₃COCH₃^-	acetone anion	ch3coch3-
630	C₃H₆S	Thietane	thietane
631	C₃H₆S	Thiirane, methyl-	methiirane
632	CH₃CSCH₃	Thioacetone	ch3csch3
633	C₂H₆O₂	1,2-Ethanediol	ethdiol
634	CH₃OOCH₃	dimethylperoxide	dmp
635	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
636	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
637	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
638	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
639	C₃H₇SH	1-Propanethiol	prsh
640	CH₃CHSHCH₃	2-Propanethiol	isoprsh
641	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
642	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
643	Na₂F₂	Sodium Fluoride Dimer	na2f2
644	Na₂Cl₂	Disodium dichloride	na2cl2
645	C₂F₂	difluoroacetylene	c2f2
646	C₂Cl₂	dichloroacetylene	c2cl2
647	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
648	ClNO₂	Nitryl chloride	clno2
649	BrONO	Bromine nitrite	brono
650	N₂F₂	(Z)-Difluorodiazene	n2f2_z
651	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
652	COFCl	Carbonic chloride fluoride	cofcl
653	CCl₂O	Phosgene	cl2co
654	Cl₂CS	Thiophosgene	cl2cs
655	COBr₂	Carbonic dibromide	cobr2
656	BF₃	Borane, trifluoro-	bf3
657	BF₃^-	Borane, trifluoro- anion	bf3-
658	AlF₃	Aluminum trifluoride	alf3
659	AlF₂Cl	Aluminum chloride difluoride	alclf2
660	AlFCl₂	Aluminum dichloride fluoride	alcl2f
661	AlCl₃	Aluminum trichloride	alcl3
662	BBr₃	Boron tribromide	bbr3
663	AlBr₃	Aluminum Bromide	albr3
664	ClO₃	Chlorine trioxide	clo3
665	ClO₃^-	chlorate anion	clo3-
666	BrO₃^-	Bromate anion	bro3-
667	CF₃	Trifluoromethyl radical	cf3
668	CCl₃	Trichloromethyl radical	ccl3
669	CCl₃^-	Trichloromethyl anion	ccl3-
670	CCl₃⁺	Trichloromethyl cation	ccl3+
671	SiCl₃	trichlorosilyl radical	sicl3
672	SiCl₃⁺	trichlorosilyl cation	sicl3+
673	FOOF	Perfluoroperoxide	foof
674	F₂SO	Thionyl Fluoride	f2so
675	FSSF	Difluorodisulfane	fssf
676	S₂F₂	Thio-thionyl fluoride	s2f2
677	SOCl₂	thionyl chloride	socl2
678	SeOCl₂	selenium oxychloride	seocl2
679	NF₃^-	Nitrogen trifluoride anion	nf3-
680	NF₃⁺	Nitrogen trifluoride cation	nf3+
681	PF₃	Phosphorus trifluoride	pf3
682	AsF₃	Arsenic trifluoride	asf3
683	PCl₃	Phosphorus trichloride	pcl3
684	SbF₃	Antimony Trifluoride	sbf3
685	SbCl₃	Antimony Trichloride	sbcl3
686	PBr₃	Phosphorus tribromide	pbr3
687	AsBr₃	Arsenic tribromide	asbr3
688	NI₃	Nitrogen triiodide	ni3
689	PI₃	Phosphorus triiodide	pi3
690	ClSSCl	Disulfur dichloride	s2cl2
691	SF₃	Sulfur trifluoride	sf3
692	BrF₃	Bromine trifluoride	brf3
693	IF₃	iodone trifluoride	if3
694	CHF₂Cl	difluorochloromethane	chf2cl
695	CHFCl₂	fluorodichloromethane	chfcl2
696	CDCl₃	trichloromethane-d	cdcl3
697	CHCl₃	Chloroform	chcl3
698	SiHCl₃	Trichlorosilane	sihcl3
699	CHF₂I	difluoroiodomethane	chf2i
700	CHFClI	fluorochloroiodomethane	chfcli
701	CHCl₂I	dichloroiodomethane	chcl2i
702	CHClBr₂	Methane, dibromochloro-	chclbr2
703	CHBr₃	bromoform	chbr3
704	CHI₃	Iodoform	chi3
705	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
706	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
707	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
708	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
709	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
710	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
711	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
712	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
713	CH₃COF	Acetyl fluoride	ch3cof
714	CH₂ClCHO	chloroacetaldehyde	ch2clcho
715	CH₃COCl	Acetyl Chloride	ch3cocl
716	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
717	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
718	CH₂CFCH₃	2-fluoropropene	2fpro
719	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
720	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
721	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
722	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
723	CH₃CH₂CH₂Br	n-propyl bromide	prbr
724	CH₃CHBrCH₃	i-propyl bromide	iprbr
725	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
726	C₅H₅	cyclopentadienyl radical	c5h5
727	C₅H₅^-	cylopentadienyl anion	c5h5-
728	C₅H₆	1,3-Cyclopentadiene	c542927
729	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
730	C₅H₆	3-Penten-1-yne, (E)-	c2004695
731	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
732	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
733	C₅H₆	Cyclopropylacetylene	c6746947
734	C₅H₇	1,3-pentadienyl radical	pdyl
735	C₅H₇	cyclopentenyl radical	cpyl
736	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
737	C₅H₈	1,2-Pentadiene	c591957
738	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
739	C₅H₈	1,3-Pentadiene, (E)-	c2004708
740	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
741	C₅H₈	1,4-Pentadiene	c591935
742	C₅H₈	1-pentyne	a1pentyne
743	C₅H₈	2,3-Pentadiene	c591968
744	C₅H₈	Cyclobutane, methylene-	c1120565
745	C₅H₈	Cyclopentene	c142290
746	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
747	C₅H₁₀	1-Butene, 2-methyl-	c563462
748	C₅H₁₀	2-Butene, 2-methyl-	c513359
749	C₅H₁₀	2-Pentene, (E)-	c646048
750	C₅H₁₀	2-Pentene, (Z)-	c627203
751	C₅H₁₀	Cyclopentane	c287923
752	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
753	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
754	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
755	C₅H₁₂	Butane, 2-methyl-	buta2
756	C₅H₁₂	Pentane	pentane
757	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
758	Si(CH₃)₄	tetramethylsilane	tms
759	N₂O₃	Dinitrogen trioxide	n2o3
760	C₃H₂N₂	Malononitrile	c3h2n2
761	C₂H₃N₃	1H-1,2,4-Triazole	c288880
762	C₃H₄N₂	1H-Pyrazole	1hpyraz
763	C₄H₅N	(E)-2-Butenenitrile	c627269
764	C₄H₅N	(Z)-2-Butenenitrile	c1190767
765	C₄H₅N	2H-pyrrole	pyrrole2
766	C₄H₅N	3H-pyrrole	pyrrole3
767	C₄H₅N	Cyclopropanecarbonitrile	c5500210
768	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
769	C₃H₆N₂	3-Aminopropionitrile	c151188
770	C₅H₈	Bicyclo[2.1.0]pentane	c185944
771	C₅H₈	Spiropentane	c157404
772	C₄H₉N	Cyclobutylamine	cbam
773	C₄H₉N	Pyrrolidine	pyrrolidine
774	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
775	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
776	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
777	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
778	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
779	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
780	C₃O₂⁺	Carbon suboxide cation	c3o2+
781	CaCO₃	Calcium Carbonate	caco3
782	ONONO	Nitrosyl nitrite	onono
783	PO₄^---	phosphate	po4---
784	SO₄^--	sulfate	so4--
785	HOONO₂	peroxy nitric acid	hoono2
786	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
787	C₃H₂O₂	Propiolic acid	c3h2o2
788	CHOCOOH	oxo acetic acid	oaa
789	H₂SO₄	Sulfuric acid	h2so4
790	H₂SeO₄	Selenic acid	h2seo4
791	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
792	CH₃NO₃	Methyl nitrate	ch3no3
793	H₃PO₄	Phosphoric Acid	h3po4
794	C₄H₄O	Furan	furan
795	C₄H₄O⁺	Furan cation	furan+
796	C₄H₄S	Thiophene	furans
797	C₃H₄O₂	β–Propiolactone	beta
798	C₃H₄O₂	2-Propenoic acid	propenoic2
799	C₃H₄O₂	Methyl glyoxal	megly
800	C₃H₄O₂	propanedial	propanedial
801	C₃H₄O₂	propenalol	propenalol
802	HOCHCCHOH	allenediol	aldiol
803	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
804	C₂H₄O₃	trioxolane124	triox
805	HOCH₂COOH	Hydroxyacetic acid	hac
806	CH₂CHCONH₂	Acrylamide	c79061
807	CH₅N₃S	Hydrazinecarbothioamide	c79196
808	H₂NCH₂COOH	Glycine	glycine
809	C₄H₆O	cis-2-butenal	butenal2c
810	C₄H₆O	Cyclobutanone	cbutone
811	C₄H₆O	Furan, 2,3-dihydro-	furan23h
812	C₄H₆O	Furan, 2,5-dihydro-	furan25h
813	CH₂CHOCHCH₂	Vinyl ether	vinylether
814	CHOCHCHCH₃	2-Butenal	butenal2
815	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
816	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
817	C₂H₆N₂O	Urea, methyl-	c598505
818	C₃H₆O₂	1,3-Dioxolane	dioxolane
819	CH₃COOCH₃	methyl acetate	aame
820	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
821	C₃H₇NO	dimethylformamide	dmf
822	C₃H₇NO	Propanamide	propanam
823	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
824	C₄H₈O	Cyclobutanol	c2919235
825	C₄H₈O	Furan, tetrahydro-	thf
826	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
827	CH₃COCH₂CH₃	2-Butanone	buta2one
828	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
829	CHOCH₂CH₂CH₃	Butanal	butanal
830	C₃H₈O₂	1,3-Propanediol	c504632
831	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
832	C₃H₈O₂	Methane, dimethoxy-	c109875
833	C₃H₈O₂	Propylene glycol	c57556
834	C₃H₈S₂	1,3-Propanedithiol	c109808
835	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
836	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
837	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
838	C₄H₁₀O	Propane, 2-methoxy-	c598538
839	C₄H₁₀O⁺	1-Butanol cation	butanol1+
840	C₂H₅SC₂H₅	Diethyl sulfide	etset
841	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
842	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
843	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
844	FNO₃	Fluorine nitrate	fno3
845	ClONO₂	Chlorine nitrate	clono2
846	TiCl₄	Titanium tetrachloride	ticl4
847	ClO₄^-	perchlorate anion	clo4-
848	BF₄^-	tetrafluoroboron anion	bf4-
849	ClFO₃	Perchloryl fluoride	clfo3
850	SO₂F₂	Sulfuryl fluoride	so2f2
851	SO₂Cl₂	Sulfuryl chloride	so2cl2
852	F₃NO	Nitrogen trifluoride oxide	f3no
853	F₃PO	Phosphoryl fluoride	pf3o
854	Cl₃PO	Phosphoryl chloride	pcl3o
855	CF₄	Carbon tetrafluoride	cf4
856	SiF₄	Silicon tetrafluoride	sif4
857	CFCl₃	Trichloromonofluoromethane	cfcl3
858	CCl₄⁺	Carbon tetrachloride cation	ccl4+
859	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
860	SiCl₄	Silane, tetrachloro-	sicl4
861	CF₃I	trifluoroiodomethane	cf3i
862	CBrCl₃	Methane, bromotrichloro-	cbrcl3
863	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
864	GeCl₄	Germanium Tetrachloride	gecl4
865	CCl₃I	trichloroiodomethane	ccl3i
866	CFClBrI	fluorochlorobromoiodomethane	cfclbri
867	CF₂I₂	difluorodiiodomethane	cf2i2
868	CCl₂I₂	dichlorodiiodomethane	ccl2i2
869	CBr₃I	tribromoiododmethane	cbr3i
870	CI₄	tetraiodomethane	ci4
871	SiI₄	silicon tetraiodide	sii4
872	C₂HF₃	Trifluoroethylene	c2hf3
873	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
874	CHClCCl₂	Trichloroethylene	chclccl2
875	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
876	HClO₄	perchloric acid	hclo4
877	HSO₃F	Fluorosulfonic acid	hso3f
878	CF₃OH	trifluoromethanol	cf3oh
879	CHClCCHCl	1,3-dichloroallene	chclcchcl
880	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
881	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
882	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
883	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
884	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
885	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
886	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
887	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
888	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
889	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
890	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
891	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
892	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
893	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
894	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
895	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
896	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
897	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
898	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
899	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
900	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
901	C₄H₉F	1-fluorobutane	butaf1
902	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
903	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
904	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
905	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
906	XeF₄	Xenon tetrafluoride	xef4
907	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
908	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
909	C₆H₄	Benzyne	benzyne
910	C₆H₅	phenyl	phenyl
911	C₆H₅^-	phenyl anion	phenyl-
912	C₆H₆	2,4-Hexadiyne	hexadiyne
913	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
914	C₆H₆⁺	Benzene cation	c6h6+
915	C₆H₈	(E)-hexa-1,3,5-triene	c821078
916	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
917	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
918	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
919	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
920	C₆H₈	3-Methylenecyclopentene	c930267
921	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
922	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
923	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
924	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
925	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
926	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
927	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
928	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
929	C₆H₁₀	1-Hexyne	hexyne1
930	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
931	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
932	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
933	C₆H₁₀	2-Hexyne	c764352
934	C₆H₁₀	cyclohexene	cyclohexene
935	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
936	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
937	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
938	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
939	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
940	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
941	C₆H₁₂	(E)-2-Hexene	e2hexene
942	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
943	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
944	C₆H₁₂	(Z)-hex-2-ene	z2hexene
945	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
946	C₆H₁₂	3-methylenepentane	c760214
947	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
948	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
949	C₆H₁₂	Cyclohexane	cyclohexane
950	C₆H₁₂	Cyclopentane, methyl-	c96377
951	C₆H₁₂	Ethylcyclobutane	c4806615
952	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
953	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
954	C₆H₁₄	Hexane	hexane
955	C₆H₁₄	Pentane, 2-methyl-	penta2
956	C₆H₁₄	Pentane, 3-methyl-	penta3
957	C₄N₂	2-Butynedinitrile	c4n2
958	C₂H₂N₄	sym-tetrazine	ttz
959	C₃H₃N₃	1,3,5-Triazine	triazine135
960	CH₃N₅	5-Aminotetrazole	c4418615
961	C₄H₄N₂	1,3-Diazine	diazine13
962	C₄H₄N₂	Pyrazine	pyrazine
963	C₄H₄N₂	Pyridazine	pyridazine
964	C₄H₄N₂	Succinonitrile	c110612
965	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
966	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
967	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
968	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
969	C₅H₅N	E-2,4-pentadienenitrile	bdcn
970	C₅H₅N	Pyridine	pyridine
971	B₃N₃H₆	borazine	borazine
972	C₆H₆	Fulvene	fulvene
973	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
974	C₅H₇N	(E)-2-Pentenenitrile	c26294984
975	C₅H₇N	(E)-3-Pentenenitrile	c16529661
976	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
977	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
978	C₅H₇N	Cyclobutanecarbonitrile	c4426113
979	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
980	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
981	C₅H₉N	Pentanenitrile	c110598
982	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
983	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
984	C₅H₁₁N	Cyclopentanamine	cypentam
985	C₅H₁₁N	Piperidine	piper
986	C₄H₁₂N₂	1,2-Butanediamine	c4426486
987	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
988	Li₂CO₃	Lithium Carbonate	li2co3
989	Na₂CO₃	Sodium Carbonate	na2co3
990	C₂O₄^--	oxalate anion	c2o4
991	N₂O₄	Dinitrogen tetroxide	n2o4
992	C₂H₃NO₃	Oxamic acid	oxamic
993	C₄H₄O₂	2(5H)-Furanone	furanone
994	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
995	C₂H₄N₂O₂	Oxalamide	oxalamide
996	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
997	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
998	C₄H₅NO	3-Methylisoxazole	isox3m
999	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1000	C₄H₅NS	4-Methylthiazole	c693958
1001	C₅H₆O	2-methylfuran	furan2m
1002	C₅H₆O	3-Methylfuran	furan3m
1003	C₅H₆S	Thiophene, 2-methyl-	c554143
1004	C₅H₆S	Thiophene, 3-methyl-	c616444
1005	C₄H₆O₂	2,3-Butanedione	c431038
1006	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1007	C₄H₆O₂	Crotonic Acid	crot
1008	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1009	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1010	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1011	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1012	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1013	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1014	C₄H₆OS	Vinyl sulfoxide	c1115157
1015	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1016	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1017	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1018	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1019	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1020	C₄H₇NO	2-Pyrrolidinone	c616455
1021	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1022	C₄H₇NO	Methacrylamide	c79390
1023	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1024	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1025	C₃H₇ONO	Propyl nitrite	prono
1026	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1027	CH₃CH(NH₂)COOH	Alanine	alanine
1028	CH₃NHCH₂COOH	Sarcosine	sarcosine
1029	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1030	NH₂COOC₂H₅	Urethane	urethane
1031	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1032	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1033	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1034	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1035	C₄H₈O₂	1,3-Dioxane	dioxan13
1036	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1037	C₄H₈O₂	1,4-Dioxane	dioxan14
1038	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1039	C₄H₈OS	s-Ethyl thioacetate	c625605
1040	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1041	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1042	C₄H₉NO	Butanamide	c541355
1043	C₄H₉NO	Propanamide, 2-methyl-	c563837
1044	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1045	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1046	C₅H₁₀O	2-Pentanone	mpk
1047	C₅H₁₀O	Cyclopentanol	c96413
1048	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1049	C₅H₁₀O	Pentanal	pal
1050	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1051	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1052	C₅H₁₀S	Cyclopentanethiol	c1679078
1053	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1054	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1055	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1056	C₄H₁₀O₂	1,3-Butanediol	budiol13
1057	C₄H₁₀O₂	1,4-Butanediol	budiol14
1058	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1059	C₄H₁₀OS	Diethyl sulfoxide	c70291
1060	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1061	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1062	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1063	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1064	C₅H₁₂O	1-Pentanol	pentanol1
1065	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1066	C₅H₁₂O	2-Pentanol	peol2
1067	C₅H₁₂O	3-Pentanol	pentan3ol
1068	C₅H₁₂O	Butane, 1-methoxy-	meobu
1069	C₅H₁₂O	Propane, 1-ethoxy-	proet
1070	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1071	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1072	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1073	C₅H₁₂S	1-Pentanethiol	c110667
1074	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1075	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1076	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1077	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1078	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1079	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1080	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1081	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1082	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1083	B₂F₄	Diboron tetrafluoride	b2f4
1084	C₂F₄	Tetrafluoroethylene	c2f4
1085	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1086	C₂FCl₃	fluorotrichloroethene	c2fcl3
1087	C₂Cl₄	Tetrachloroethylene	c2cl4
1088	AsF₅	Arsenic pentafluoride	asf5
1089	PCl₅	Phosphorus pentachloride	pcl5
1090	SF₅	Sulfur pentafluoride	sf5
1091	SbCl₅	Antimony pentachloride	sbcl5
1092	BrF₅	bromine pentafluoride	brf5
1093	ClF₅	chlorinepentafluoride	clf5
1094	IF₅	pentafluoroiodine	if5
1095	CF₃CHO	trifluoroacetaldehyde	cf3cho
1096	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1097	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1098	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1099	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1100	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1101	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1102	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1103	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1104	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1105	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1106	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1107	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1108	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1109	C₆H₅CH₂	benzyl radical	benzyl
1110	C₆H₅CH₃	toluene	toluene
1111	C₇H₈	cycloheptatriene	cht
1112	C₇H₈	Norbornadiene	norbor
1113	C₇H₈	Quadricyclane	qucy
1114	C₇H₁₂	Norbornane	nor
1115	C₇H₁₄	cycloheptane	c7h14
1116	C₇H₁₆	2-methylhexane	2mhex
1117	C₇H₁₆	3-methylhexane	hex3m
1118	C₇H₁₆	heptane	heptane
1119	C₆H₇N	2-Methylpyridine	mp
1120	C₆H₅NH₂	aniline	aniline
1121	C₆H₁₃N	2-Methylpiperidine	pip2m
1122	C₆H₁₃N	cyclohexanamine	cham
1123	C₆H₁₅N	triethylamine	tea
1124	N₂O₅	Dinitrogen pentoxide	n2o5
1125	C₄H₂O₃	Maleic Anhydride	malan
1126	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1127	C₆H₅O	phenoxy radical	phenoxy
1128	C₅H₅NO	2(1H)-Pyridinone	c72762006
1129	C₅H₅NO	2(3H)-Pyridinone	c9000048
1130	C₅H₅NO	2(5H)-Pyridinone	c9000037
1131	C₅H₅NO	2-Pyridinol	c109104
1132	C₅H₅NO	3(2H)-Pyridinone	c9000004
1133	C₅H₅NO	3(4H)-Pyridinone	c9000026
1134	C₅H₅NO	3(6H)-Pyridinone	c9000015
1135	C₅H₅NO	3-Pyridinol	c109002
1136	C₅H₅NO	4(1H)-Pryidinone	c9000060
1137	C₅H₅NO	4(3H)-Pryidinone	c9000059
1138	C₅H₅NO	4-Pyridinol	c626642
1139	C₆H₅OH	phenol	phenol
1140	C₆H₆O	2,4-Cyclohexadienone	c24599573
1141	C₆H₅SH	Benzenethiol	phsh
1142	C₄H₈O₂S	Sulfolane	sulfolane
1143	CH(C₂H₃)₃	trivinyl methane	tvm
1144	C₆H₁₀O	cyclohexanone	chexo
1145	C₆H₁₂O	hexanal	c6h12o
1146	C₃H₇OC₃H₇	di-n-propyl ether	propr
1147	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1148	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1149	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1150	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1151	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1152	C₆H₅F	Fluorobenzene	bzf
1153	C₆H₅Cl	chlorobenzene	bzcl
1154	C₆H₅Br	bromobenzene	bzbr
1155	C₆H₅CCH	phenylacetylene	phac
1156	C₈H₆	benzocyclobutadiene	bcbd
1157	C₈H₆	Pentalene	pentalene
1158	C₆H₅CHCH₂	Styrene	styrene
1159	C₈H₈	cyclooctatetraene	cot
1160	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1161	CH₃C₆H₄CH₃	meta-xylene	mxylene
1162	CH₃C₆H₄CH₃	paraxylene	pxylene
1163	C₈H₁₈	Octane	c8h18
1164	C₆H₅CN	phenyl cyanide	phcn
1165	C₄O₄^--	squarate dianion	c4o4--
1166	S₈	Octasulfur	s8
1167	C₆H₄O₂	parabenzoquinone	pbq
1168	C₄H₄N₂O₂	Uracil	uracil
1169	C₆H₅OCH₃	Anisole	anisole
1170	C₆H₁₂O₂	Methyl pivalate	c598981
1171	C₆H₁₂O₂	Hexanoic acid	hexa
1172	C₄F₄	tetrafluorcyclobutadiene	c4f4
1173	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1174	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1175	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1176	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1177	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1178	C₂F₆	hexafluoroethane	c2f6
1179	IF₇	Iodine heptafluoride	if7
1180	C₆H₄F₂	metadifluorobenzene	mdfb
1181	C₆H₄F₂	orthodifluorobenzene	odfb
1182	C₉H₈	Indene	indene
1183	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1184	C₉H₁₂	n-propyl benzene	prbz
1185	C₅H₄N₄	purine	purine
1186	C₈H₇N	Indole	indole
1187	C₆H₅NO₂	Nitrobenzene	c6h5no2
1188	C₆H₅COOH	benzoic acid	benzo
1189	CH₃COC₆H₅	acetophenone	acph
1190	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1191	C₁₀H₁₆	adamantane	adamantane
1192	C₆N₄	Tetracyanoethylene	tcne
1193	C₆N₄^-	tetracyanoethylene anion	tcne-
1194	C₄F₆	perfluorobutadiene	c4f6
1195	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1196	C₃F₈	perfluoropropane	c3f8
1197	Fe(CO)₅	Iron pentacarbonyl	ipc
1198	Fe(C₅H₅)₂	ferrocene	fecp2
1199	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1200	C₁₂H₈	Acenaphthylene	acenaph
1201	C₁₂H₁₀	biphenyl	biphenyl
1202	C₁₂H₁₀	Heptalene	heptalene
1203	C₆F₆	hexafluorobenzene	c6f6
1204	C₁₄H₁₀	Anthracene	anth
1205	C₁₄H₁₀	Phenanthrene	phenanthrene
1206	C₁₆H₁₀	Pyrene	pyrene
1207	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