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

List of which calculations are completed at B2PLYP=FULL /cc-pVDZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	BeH	beryllium monohydride	²Σ	C_∞v
14	MgH	magnesium monohydride	²Σ	C_∞v
15	TiH	Titanium monohydride	⁴Φ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al	Aluminum atom	²P	K_h
20	Al^-	Aluminum atom anion	³P	K_h
21	Al⁺	Aluminum atom cation	¹S	K_h
22	Sc	Scandium atom	²D	K_h
23	Sc⁺	Scandium cation	³D	K_h
24	Ga	Gallium atom	²P
25	Ga^-	Gallium atom anion	³P	O_h
26	Ga⁺	Gallium atom cation	¹S
27	BH	Boron monohydride	¹Σ	C_∞v
28	BH	Boron monohydride	³Π	C_∞v
29	ScH	Scandium monohydride	¹Σ	C_∞v
30	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
31	GaH	Gallium monohydride	¹Σ	C_∞v
32	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
33	BH₃⁺	boron trihydride cation	²B₂	C_2v
34	BH₃⁺	boron trihydride cation		C_2v
35	AlH₃	aluminum trihydride	¹A₁^'	D_3h
36	AlH₃^-	aluminum trihydride anion		C_3v
37	ScH₃	Scandium trihydride	¹A₁^'	D_3h
38	ScH₃	Scandium trihydride	¹A₁	C_3v
39	BH₄	borohydride	²B₂	C_2v
40	BH₄^-	borohydride anion	¹A₁	T_d
41	C	Carbon atom	³P₀	K_h
42	C^-	Carbon atom anion	²D	K_h
43	Si	Silicon atom	³P	K_h
44	Si	Silicon atom	¹S	K_h
45	Si^-	Silicon atom anion	⁴S	K_h
46	Ge	Germanium atom	³P	K_h
47	Ge^-	Germanium anion	⁴S	K_h
48	Ge⁺	Germanium cation	²P	K_h
49	CH	Methylidyne	²Π_1/2	C_∞v
50	SiH	Silylidyne	²Π	C_∞v
51	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
52	GeH	germylidene	²Π	C_∞v
53	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
54	CH₂	Methylene	³B₁	C_2v
55	CH₂	Methylene	³Σ_G	D_∞h
56	CH₂	Methylene	¹A₁	C_2v
57	CH₂^-	methylene anion	²B₁	C_2v
58	CH₂⁺	methylene cation	²A₁	C_2v
59	CH₂⁺	methylene cation	²Π	D_∞h
60	GeH₂	germylene	¹A₁	C_2v
61	CH₃	Methyl radical	²A₁	D_3h
62	CH₃^-	methyl anion	¹A₁	C_3v
63	CH₃⁺	methyl cation	¹A₁^'	D_3h
64	SiH₃	Silyl radical	²A₁	C_3v
65	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
66	GeH₃	Germyl radical	²A₁	C_3v
67	GeH₃⁺	germyl cation	¹A₁^'	D_3h
68	CH₄	Methane	¹A₁	T_d
69	CH₄^-	Methane anion	²A₁	T_d
70	CH₄^-	Methane anion	²A₁	C_3v
71	SiH₂D₂	silane-d2
72	SiH₄	Silane	¹A₁	T_d
73	GeH₄	Germane	¹A₁	T_d
74	SiH₅⁺	Silane, protonated
75	N	Nitrogen atom	⁴S	K_h
76	P	Phosphorus atom	⁴S	K_h
77	V	Vanadium atom	⁴F	K_h
78	V⁺	Vanadium atom cation	⁵D	K_h
79	As	Arsenic atomic	⁴S	K_h
80	As^-	Arsenic anion	³P	K_h
81	As⁺	Arsenic cation	³P	K_h
82	PH	phosphorus monohydride	³Σ^-	C_∞v
83	AsH	Arsenic monohydride	³Σ	C_∞v
84	NH₂	Amino radical	²B₁	C_2v
85	NH₂⁺	Amino cation	³B₁	C_2v
86	NH₂⁺	Amino cation	¹A₁	C_2v
87	NH₃	Ammonia	¹A₁	C_3v
88	NH₃^-	Ammonia anion	²A₁	C_3v
89	NH₃⁺	ammonia cation	²A₂^"	D_3h
90	PH₃	Phosphine	¹A₁	C_3v
91	PH₃⁺	Phosphine cation	²A₁	C_3v
92	AsH₃	Arsine	¹A₁	C_3v
93	AsH₃⁺	Arsine cation	²A₁	C_3v
94	AsH₄⁺	Arsonium
95	NH₄	Ammonium radical
96	NH₄⁺	ammonium cation	¹A₁	T_d
97	PH₄	Phosphoranyl radical
98	PH₄⁺	phosphonium cation
99	O	Oxygen atom	³S	K_h
100	S	Sulfur atom	³P	K_h
101	S	Sulfur atom
102	S^-	Sulfur atom anion	²P	K_h
103	S⁺	Sulfur atom cation	⁴S	K_h
104	Se	Selenium atom	³P	K_h
105	Se^-	Selenium atom anion	²P	K_h
106	Se⁺	Selenium atom cation	⁴S	K_h
107	OH	Hydroxyl radical	²Π	C_∞v
108	OH^-	hydroxide anion	¹Σ	C_∞v
109	OH⁺	hydoxyl cation	³Σ	C_∞v
110	HS	Mercapto radical	²Π	C_∞v
111	HS^-	mercapto anion	¹Σ	C_∞v
112	HS⁺	sulfur monohydride cation	³Σ	C_∞v
113	CrH	Chromium hydride	⁶Σ	C_∞v
114	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
115	HSe	Selenium monohydride	²Π	C_∞v
116	HSe^-	selenium monohydride anion	¹Σ	C_∞v
117	HSe⁺	selenium monohydride cation	³Σ	C_∞v
118	H₂O	Water	¹A₁	C_2v
119	H₂O^-	water anion	²A₁	C_2v
120	H₂O^-	water anion	²A^'	C_s
121	H₂O⁺	water cation	²B₁	C_2v
122	HDO	Water-d1	¹A₁	C_2v
123	H₂S	Hydrogen sulfide	¹A₁	C_2v
124	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
125	H₂Se	Hydrogen selenide	¹A₁	C_2v
126	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
127	H₃O⁺	hydronium cation	¹A₁	C_3v
128	H₃S⁺	Sulfonium cation	¹A₁	C_3v
129	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
130	F	Fluorine atom	²P	K_h
131	F^-	Fluorine atom anion	¹S	K_h
132	F⁺	Fluorine atom cation	³S	K_h
133	F⁺	Fluorine atom cation	¹D	K_h
134	Cl	Chlorine atom	²P	K_h
135	Cl^-	Chlorine atom anion	¹S	K_h
136	Cl⁺	Chlorine atom cation	³P	K_h
137	Cl⁺	Chlorine atom cation	¹D	K_h
138	Br	Bromine atom	²P	K_h
139	Br^-	Bromine atom anion	¹S	K_h
140	Br⁺	Bromine atom cation	³P	K_h
141	HF	Hydrogen fluoride	¹Σ	C_∞v
142	HF^-	hydrogen fluoride anion	²Σ	C_∞v
143	HF⁺	hydrogen fluoride cation	²Π	C_∞v
144	HCl	Hydrogen chloride	¹Σ	C_∞v
145	HCl^-	hydrogen chloride anion	²Σ	C_∞v
146	HCl⁺	hydrogen chloride cation	²Π	C_∞v
147	HBr	hydrogen bromide	¹Σ	C_∞v
148	HBr^-	hydrogen bromide anion	²Σ	C_∞v
149	HBr⁺	hydrogen bromide cation	²Π	C_∞v
150	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
151	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
152	Ne	Neon atom	¹S	K_h
153	Ne	Neon atom
154	Kr	Krypton atom	¹S	K_h
155	Kr⁺	Krypton cation	²P	K_h
156	HeLi⁺	Helium Lithium cation
157	NeH	neon hydrogen	²Σ	C_∞v
158	ArH⁺	Argon hydride cation	¹Σ	C_∞v
159	KrH⁺	Protonated Krypton	¹Σ	C_∞v
160	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
161	NaLi	lithium sodium	¹Σ	C_∞v
162	Na₂	Sodium diatomic	¹Σ_g	D_∞h
163	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
164	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
165	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
166	BeMg	Beryllium Magnesium	¹Σ	C_∞v
167	LiB	Lithium boride	³Π	C_∞v
168	LiAl	Lithium Aluminum
169	NaAl	Sodium aluminum	¹Σ	C_∞v
170	BeB	Beryllium monoboride	²Π	C_∞v
171	B₂	Boron diatomic	³Σ_g	D_∞h
172	B₂	Boron diatomic	¹Σ_g	D_∞h
173	B₂	Boron diatomic	⁵Σ_u	D_∞h
174	B₂⁺	Boron diatomic cation	²Π	D_∞h
175	BAl	Boron Aluminum	³Σ	C_∞v
176	BGa	Boron Gallium	³Σ	C_∞v
177	AlGa	Aluminum Gallium	³Σ	C_∞v
178	AlGa	Aluminum Gallium	¹Σ	C_∞v
179	Ga₂	Gallium diatomic	³P_iu
180	HBBH	Diborane(2)	³Σ_G	D_∞h
181	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
182	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
183	B₂H₆	Diborane	¹A_g	D_2h
184	B₂H₆⁺	Diborane cation
185	Al₂H₆	dialane	¹A_G	D_2h
186	Ga₂H₆	digallane	¹A_G	D_2h
187	BeC	Beryllium Carbide	³Σ^-	C_∞v
188	BeC	Beryllium Carbide
189	CaC	Calcium monocarbide
190	AlC	Aluminum carbide	⁴Σ	C_∞v
191	BSi	Boron silicide	⁴Σ	C_∞v
192	BSi	Boron silicide	²Σ	C_∞v
193	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
194	C₂	Carbon diatomic	³Σ_g^-
195	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
196	SiC	silicon monocarbide	³Σ	C_∞v
197	SiC	silicon monocarbide	¹Σ	C_∞v
198	GeC	Germanium monocarbide	¹Σ	C_∞v
199	SiGe	Silicon Germanium
200	C₂H	Ethynyl radical	²Σ	C_∞v
201	C₂H^-	Ethynyl anion	¹Σ	C_∞v
202	C₂H₂	Acetylene	¹Σ_g	D_∞h
203	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
204	C₂H₂⁺	acetylene cation
205	H₂CC^-	vinylidene anion
206	HCCH^-	acetylene anion
207	HCCH^-	acetylene anion
208	Si₂H₂	disilyne
209	Si₂H₂	disilyne
210	Si₂H₂	disilyne
211	Si₂H₂	disilyne
212	CH₃Li	methyl lithium	¹A₁	C_3v
213	CH₂BH	methyleneborane	¹A₁	C_2v
214	C₂H₃	vinyl	²A^'	C_s
215	C₂H₃^-	vinyl anion	¹A^'	C_s
216	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
217	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
218	C₂H₄	Ethylene	¹A_g	D_2h
219	C₂H₄^-	Ethylene anion	²A_g	C_2h
220	C₂H₄⁺	Ethylene cation	²B₃	D₂
221	Si₂H₄	Disilene
222	Si₂H₄	Disilene
223	Si₂H₄	Disilene
224	CH₃BH₂	methylborane	¹A^'	C_s
225	C₂H₅	Ethyl radical	²A^'	C_s
226	C₂H₆	Ethane	¹A_1g	D_3d
227	Si₂H₆	disilane	¹E_u	D_3d
228	LiN	Lithium Nitride	³Σ	C_∞v
229	LiP	Lithium monophosphide
230	LiP	Lithium monophosphide
231	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
232	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
233	MgN	Magnesium Nitride
234	MgN	Magnesium Nitride
235	BP	Boron monophosphide	³Π	C_∞v
236	BP	Boron monophosphide	¹Σ	C_∞v
237	AlP	Aluminum monophosphide	³Σ	C_∞v
238	AlP	Aluminum monophosphide	³Π	C_∞v
239	AlP	Aluminum monophosphide	¹Σ	C_∞v
240	GaP	Gallium monophosphide	³Σ	C_∞v
241	GaP	Gallium monophosphide	¹Σ	C_∞v
242	GaAs	Gallium arsenide	³Π
243	GaAs	Gallium arsenide	¹Σ
244	BN	boron nitride	³Π	C_∞v
245	BN	boron nitride	¹Σ	C_∞v
246	CN	Cyano radical	²Σ	C_∞v
247	CN^-	cyanide anion	¹Σ	C_∞v
248	SiP	Silicon monophosphide	²Π	C_∞v
249	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
250	N₂	Nitrogen diatomic
251	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
252	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
253	PN	Phosphorus mononitride	¹Σ	C_∞v
254	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
255	HCN	Hydrogen cyanide	¹Σ	C_∞v
256	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
257	HNC⁺	hydrogen isocyanide cation
258	HCP⁺	Phosphaethyne cation
259	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
260	LiNH₂	lithium amide
261	HBNH	Boranimine	¹Σ	C_∞v
262	H₂NN	Isodiazene
263	N₂H₂	(E)-diazene	¹A_g	C_2h
264	N₂H₂	(Z)-Diazene	¹A₁	C_2v
265	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
266	CH₂NH	Methanimine	¹A^'	C_s
267	CH₂NH⁺	Methanimine cation
268	CHNH₂	aminomethylene
269	CHNH₂⁺	Aminocarbene cation
270	CH₂PH	Phosphaethene	¹A^'	C_s
271	BH₂NH₂	Boranamine
272	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
273	N₂H₄	Hydrazine	¹A	C₂
274	N₂H₄⁺	hydrazine cation	²A_G	C_2h
275	CH₃NH₂	methyl amine	¹A^'	C_s
276	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
277	SiH₃NH₂	Silane, amino
278	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
279	BH₃PH₃	borane phosphine
280	BH₃NH₃	borane ammonia	¹A₁	C_3v
281	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
282	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
283	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
284	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
285	N₂H₇⁺	ammonia ammonium dimer
286	LiO	lithium oxide	²Σ	C_∞v
287	LiS	Lithium monosulfide	²Π	C_∞v
288	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
289	NaO	sodium monoxide	²Σ	C_∞v
290	NaS	Sodium sulfide	²Π	C_∞v
291	LiSe	Lithium monoselenide
292	CaO	Calcium monoxide	¹Σ	C_∞v
293	CaS	Calcium sulfide	¹Σ	C_∞v
294	BO	boron monoxide	²Σ	C_∞v
295	ScO	Scandium monoxide	²Σ	C_∞v
296	GaO	Gallium monoxide	²Σ	C_∞v
297	GaS	Gallium monosulfide
298	CO	Carbon monoxide	¹Σ	C_∞v
299	CO^-	carbon monoxide anion	²Π	C_∞v
300	CO⁺	carbon monoxide cation	²Σ	C_∞v
301	SiO	Silicon monoxide	¹Σ	C_∞v
302	SiS	silicon monosulfide	¹Σ	C_∞v
303	TiO	Titanium monoxide	³Δ	C_∞v
304	CSe	Carbon monoselenide	¹Σ	C_∞v
305	GeO	Germanium monoxide	¹Σ	C_∞v
306	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
307	GeS	Germanium monosulfide	¹Σ	C_∞v
308	SiSe	Silicon Monoselenide
309	SiSe⁺	Silicon Monoselenide cation
310	GeSe	Germanium monoselenide
311	NO	Nitric oxide	²Π	C_∞v
312	NO^-	nitric oxide anion	³Σ	C_∞v
313	NO⁺	nitric oxide cation	¹Σ	C_∞v
314	NS	Mononitrogen monosulfide	²Π	C_∞v
315	PO	Phosphorus monoxide	²Π	C_∞v
316	PS	phosphorus sulfide	²Σ	C_∞v
317	VO	Vanadium monoxide	⁴Σ^-
318	NSe	Nitrogen monoselenide	²Π	C_∞v
319	AsS	Arsenic monosulfide	²Π	C_∞v
320	PSe	Phosphorus monoselenide	²Π	C_∞v
321	AsSe	Arsenic monoselenide	²Π	C_∞v
322	O₂	Oxygen diatomic	³Σ_g	D_∞h
323	O₂^-	oxygen diatomic anion	²Π	D_∞h
324	O₂^--	dioxygen dianion
325	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
326	SO	Sulfur monoxide	³Σ	C_∞v
327	SO	Sulfur monoxide	¹Σ	C_∞v
328	SO⁺	sulfur monoxide cation	²Π	C_∞v
329	S₂	Sulfur diatomic	³Σ_g	D_∞h
330	SeO	Selenium monoxide	³Σ	C_∞v
331	Se₂	Selenium diatomic	³Σ_g	D_∞h
332	LiOH	lithium hydroxide	¹Σ	C_∞v
333	BeOH	beryllium monohydroxide	²A^'	C_s
334	BeOH	beryllium monohydroxide	²Σ	C_∞v
335	HBO	Boron hydride oxide	¹Σ	C_∞v
336	HBS	hydrogen boron sulfide	¹Σ	C_∞v
337	COH	Hydroxymethylidyne
338	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
339	HCO	Formyl radical	²A^'	C_s
340	HCO^-	formyl anion	¹A^'	C_s
341	HCO⁺	Formyl cation	¹Σ	C_∞v
342	HNO	Nitrosyl hydride	¹A^'	C_s
343	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
344	NOH	Hydroxyimidogen	³A^"	C_s
345	NOH⁺	O-protonated nitric oxide	²A^'	C_s
346	HO₂	Hydroperoxy radical	²A^"	C_s
347	HO₂⁺	Hydroperoxy cation	³A^"	C_s
348	HSO⁺	Sulfur Monoxide, S-protonated
349	SOH	Sulfur Hydroxide
350	SOH⁺	Sulfur Monoxide, protonated
351	H₂CO	Formaldehyde	¹A₁	C_2v
352	H₂CO^-	formaldehyde anion	²A^'	C_s
353	H₂CO^-	formaldehyde anion
354	H₂CO⁺	formaldehyde cation	²B₂	C_2v
355	H₂CS	Thioformaldehyde	¹A₁	C_2v
356	H₂CS^-	thioformaldehyde anion
357	H₂CS^-	thioformaldehyde anion
358	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
359	H₂CSe	Selenoformaldehyde
360	H₂NO	nitroxide	²B₁	C_2v
361	H₂NO	nitroxide	²A^'	C_s
362	H₂O₂	Hydrogen peroxide	¹A	C₂
363	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
364	H₂OO	water oxide
365	HOSH	hydrogen thioperoxide
366	H₂S₂	Disulfane	¹A	C₂
367	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
368	H₂Se₂	hydrogen diselenide
369	CH₂OH	Hydroxymethyl radical	²A	C₁
370	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
371	CH₃O^-	methoxy anion	¹A₁	C_3v
372	CH₃O⁺	Methoxy cation	³A₁	C_3v
373	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
374	NH₂OH	hydroxylamine	¹A^'	C_s
375	NH₂OH⁺	Hydroxylamine cation
376	NH₂SH	Thiohydroxylamine
377	NH₂SH	Thiohydroxylamine
378	NH₃S	sulfidoazane
379	CH₃OH	Methyl alcohol	¹A^'	C_s
380	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
381	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
382	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
383	CH₃SH	Methanethiol	¹A^'	C_s
384	CH₃SH⁺	Methanethiol cation	²A^"	C_s
385	SiH₃OH	silanol
386	NH₂OH₂⁺	protonated hydroxylamine
387	NH₃OH⁺	N-protonated hydroxylamine
388	H₂OH₂O	water dimer	¹A^'	C_s
389	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
390	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
391	LiF	lithium fluoride	¹Σ	C_∞v
392	LiCl	lithium chloride	¹Σ	C_∞v
393	NaF	sodium fluoride	¹Σ	C_∞v
394	NaF⁺	sodium fluoride cation	²Σ	C_∞v
395	NaCl	Sodium Chloride	¹Σ	C_∞v
396	LiBr	Lithium Bromide	¹Σ	C_∞v
397	LiF⁺	lithium fluoride cation	²Π	C_∞v
398	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
399	TiCl	Titanium Monochloride	⁴Σ	C_∞v
400	ZnF	Zinc monofluoride	²Σ	C_∞v
401	CaBr	Calcium monobromide
402	BF	Boron monofluoride	¹Σ	C_∞v
403	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
404	AlCl	Aluminum monochloride	¹Σ	C_∞v
405	ScF	Scandium monofluoride	¹Σ	C_∞v
406	GaF	Gallium monofluoride	¹Σ	C_∞v
407	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
408	AlBr	Aluminum monobromide
409	GaCl	Gallium monochloride	¹Σ_G	C_∞v
410	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
411	GaBr	Gallium monobromide
412	CF	Fluoromethylidyne	²Π	C_∞v
413	SiF	silicon monofluoride	²Π	C_∞v
414	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
415	SiCl	Clorosilylidyne	²Π	C_∞v
416	CBr	Carbon monobromide	²Π	C_∞v
417	GeF	Germanium monofluoride	²Π	C_∞v
418	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
419	GeCl	Germanium monochloride	²Π	C_∞v
420	GeCl⁺	Germanium monochloride cation
421	SiBr	Silicon monobromide	²Π	C_∞v
422	SiBr⁺	Silicon monobromide cation
423	NCl	nitrogen monochloride	³Σ	C_∞v
424	AsF	Arsenic monofluoride	³Σ	C_∞v
425	AsCl	Arsenic monochloride	³Σ	C_∞v
426	PBr	Phosphorus monobromide
427	FO	Oxygen monofluoride	²Π	C_∞v
428	ClO	Monochlorine monoxide	²Π	C_∞v
429	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
430	SF	Monosulfur monofluoride	²Π	C_∞v
431	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
432	SCl	sulfur monochloride	²Π	C_∞v
433	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
434	BrO	Bromine monoxide	²Π	C_∞v
435	BrO⁺	Bromine monoxide cation
436	SeF	Selenium monofluoride	²Π	C_∞v
437	SBr	Sulfur monobromide radical
438	SBr⁺	Sulfur monobromide cation
439	SeCl	Selenium monochloride	²Π	C_∞v
440	SeBr	Selenium monobromide
441	BrCl	Bromine monochloride	¹Σ	C_∞v
442	F₂	Fluorine diatomic	¹Σ_g	D_∞h
443	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
444	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
445	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
446	ClF⁺	clorine monofluoride cation	²Π	C_∞v
447	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
448	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
449	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
450	BrF	Bromine monofluoride	¹Σ	C_∞v
451	Br₂	Bromine diatomic	¹Σ_g	D_∞h
452	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
453	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
454	HCF	Fluoromethylene	¹A^'	C_s
455	HCF	Fluoromethylene	³A^"	C_s
456	HSiF	fluorosilylene
457	HSiCl	Chlorosilylene
458	HSiBr	monobromosilylene
459	HOF	Hypofluorous acid	¹A^'	C_s
460	HOCl	hypochlorous acid	¹A^'	C_s
461	HOCl⁺	hypochlorous acid cation
462	HOBr	Hypobromous acid	¹A^'	C_s
463	F₂H⁺	Fluorine, protonated	¹A^'	C_s
464	ClFH⁺	Chlorine fluoride, F-protonated
465	FClH⁺	Chlorine fluoride, Cl-protonated
466	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
467	CH₂Br	bromomethyl radical
468	CH₂F	fluoromethyl radical	²A	C_s
469	CH₂F⁺	fluoromethyl cation
470	CH₂Cl⁺	chloromethyl cation
471	CH₂Cl	chloromethyl radical	²A^'	C_s
472	CH₂Cl	chloromethyl radical	²B₁	C_2v
473	NH₂Cl	chloramine	¹A^'	C_s
474	CH₃F⁺	methyl fluoride cation
475	CD₃F	methylfluoride-d3	¹A₁	C_3v
476	CH₃F	Methyl fluoride	¹A₁	C_3v
477	CH₃Cl	Methyl chloride	¹A₁	C_3v
478	CH₃Cl⁺	Methyl chloride cation
479	SiH₃F	monofluorosilane	¹A₁	C_3v
480	SiH₃Cl	chlorosilane	¹A₁	C₁
481	CH₃Br	methyl bromide	¹A₁	C_3v
482	GeH₃F	monofluorogermane
483	GeH₃Cl	monochlorogermane
484	SiH₃Br	bromosilane	¹A₁	C_3v
485	NH₃Cl⁺	protonated monochloroammonia
486	CH₃ClH⁺	methyl chloride, protonated
487	NH₄Cl	Ammonium chloride
488	LiNe⁺	Lithium Neon cation
489	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
490	Ar₂	Argon diatomic	¹S_g	D_∞h
491	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
492	Li₃	Lithium trimer	²B₂	C_2v
493	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
494	C₃	carbon trimer	¹Σ_g	D_∞h
495	C₃	carbon trimer	¹A₁	C_2v
496	SiC₂	Silicon dicarbide
497	C₃H₃	cyclopropenyl radical	²A^'	C_s
498	C₃H₄	cyclopropene	¹A₁	C_2v
499	CH₂CCH₂	allene	¹A₁	D_2d
500	CH₃CCH	propyne	¹A^'	C_3v
501	C₃H₅	Allyl radical	²A₂	C_2v
502	C₃H₅	Allyl radical	²A^"	C_s
503	C₃H₆	Cyclopropane	¹A₁^'	D_3h
504	CH₂CHCH₃	Propene	¹A^'	C_s
505	C₃H₇	n-Propyl radical	²A^"	C₁
506	C₃H₇⁺	cyclopropane, protonated
507	CH₃CHCH₃	Isopropyl radical	²A	C₂
508	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
509	C₃H₈	Propane	¹A₁	C_2v
510	Si₃H₈	trisilane
511	LiCN	lithium cyanide	¹Σ	C*V LiCN
512	LiCN	lithium cyanide	¹A^'	C_s
513	LiCN	lithium cyanide	¹Σ	C*V LiNC
514	NaCN	Sodium Cyanide	¹Σ	C_∞v
515	NaCN	Sodium Cyanide	¹A	C_s
516	NaCN	Sodium Cyanide	¹Σ	C_∞v
517	ZnCN	Zinc monocyanide	²Σ	C_∞v
518	ZnNC	Zinc isocyanide	²Σ	C_∞v
519	AlCN	Aluminum monocyanide
520	AlNC	Aluminum isocyanide
521	CNN	Diazocarbene
522	N₃	azide radical	²Π_g	D_∞h
523	N₃⁺	azide cation	³Σ_g	D_∞h
524	N₃⁺	azide cation	³Σ	C_∞v
525	HCCN	cyanomethylene	³A^"	C_s
526	HCCN	cyanomethylene	³Σ	C_∞v
527	HCCN	cyanomethylene
528	HN₃	hydrogen azide	¹A^'	C_s
529	HN₃⁺	Hydrazoic acid cation
530	HNCNH	diiminomethane	¹A	C₂
531	NH₂CN	cyanamide	¹A₁	C_2v
532	HNNNH⁺	1,2-Triazadienium
533	NH₂NN⁺	hydrazoic acid, protonated
534	CH₃CN	Acetonitrile	¹A₁	C_3v
535	CH₃CN^-	acetonitrile anion	²E	C_3v
536	CH₃CN^-	acetonitrile anion	²A^'	C_s
537	CHNCH₂	2H-Azirine
538	CHNHCH	1H-Azirine
539	H₂CCNH	Ethenimine
540	H₂CNCH	methyleneaminomethylene
541	HCCNH₂	Ethynamine
542	HCNCH₂⁺	2H-Azirine cation
543	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
544	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
545	NH₂CNH⁺	cyanamide, cn protonated
546	NH₃CN⁺	cyanamide, amine protonated
547	CH₂CHNH	vinylazine	²A^"	CS cis
548	CH₂CHNH	vinylazine	²A^"	CS trans
549	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
550	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
551	CH₃CH₂NH₂	Ethylamine
552	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
553	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
554	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
555	Li₂O	dilithium oxide	¹Σ_g	D_∞h
556	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
557	Li₂S	dilithium sulfide	¹A₁	C_2v
558	Na₂O	disodium monoxide	¹Σ_g	Linear
559	Na₂O	disodium monoxide	¹A₁	C_2v
560	Na₂S	Sodium sulfide
561	Na₂S	Sodium sulfide
562	LiO₂	Lithium dioxide
563	NaO₂	Sodium superoxide
564	CCO	Dicarbon monoxide	³Σ	C_∞v
565	CCO	Dicarbon monoxide	¹Π	C_∞v
566	NCO	isocyanato radical	²Π	C_∞v
567	N₂O	Nitrous oxide	¹Σ	C_∞v
568	N₂O^-	Nitrous oxide anion	²A^'	C_s
569	CO₂	Carbon dioxide	¹Σ_g	D_∞h
570	OCS	Carbonyl sulfide	¹Σ	C_∞v
571	CS₂	Carbon disulfide	¹Σ_g	D_∞h
572	CS₂^-	Carbon disulfide anion	²A₁	C_2v
573	TiO₂	Titanium dioxide	¹A₁	C_2v
574	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
575	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
576	OCSe	Carbonyl selenide	¹Σ	C_∞v
577	SCSe	Carbon sulfide selenide
578	CSe₂	Carbon diselenide	¹A₁	D_∞h
579	NO₂	Nitrogen dioxide	²A₁	C_2v
580	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
581	NSO	sulfinyl amidogen
582	SNO	Nitrogen oxide sulfide
583	O₃	Ozone	¹A₁	C_s
584	SO₂	Sulfur dioxide	¹A₁	C_2v
585	SSO	Disulfur monoxide	¹A^'	C_s
586	S₃	Sulfur trimer	¹A₁	C_2v
587	S₃	Sulfur trimer
588	S₃⁺	Sulfur trimer cation	²B₂	C_2v
589	SeO₂	Selenium dioxide	¹A₁	C_2v
590	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
591	HCCO	ketenyl radical	²Π	C_∞v
592	HCCO	ketenyl radical	²A^"	C_s
593	HCNO	fulminic acid	¹Σ	C_∞v
594	HCNO	fulminic acid	¹A^'	C_s
595	HNCS	Isothiocyanic acid
596	HSCN	thiocyanic acid	¹A^'	C_s
597	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
598	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
599	HOCO	Hydrocarboxyl radical	¹A^'	cis
600	HOCO	Hydrocarboxyl radical	¹A^'	trans
601	O₃H⁺	protonated ozone	¹A^'	C_s
602	O₃H⁺	protonated ozone
603	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
604	C₂H₂O	Oxirene	¹A₁	C_2v
605	CH₂CO	Ketene	¹A₁	C_2v
606	CH₂CS	Thioketene
607	Be(OH)₂	Beryllium hydroxide
608	Be(OH)₂	Beryllium hydroxide
609	NH₂NO	Nitrosamide	¹A	C₁
610	H₂COO	Dioxymethyl radical	²A^'	C_s
611	H₂COO⁺	dioxymethyl cation	²A^'	C_s
612	HCOOH	Formic acid	¹A^'	C_s
613	HCOOH	Formic acid
614	HSSSH	trisulfane	¹A^'	C_s
615	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
616	BH₃CO	Borane carbonyl	¹A₁	C_3v
617	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
618	CH₂COH⁺	ketene, protonated
619	CH₂NOH	formaldoxime	¹A^'	C_s
620	CH₃NO	nitrosomethane	¹A^'	C_s
621	CHONH₂	formamide	¹A^'	Planar
622	CHONH₂	formamide	¹A	Non-Planar
623	CNOH₃	1,2-oxaziridine	¹A	C₁
624	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
625	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
626	CHSNH₂	thioformamide
627	NHCHSH	Methanimidothioic acid
628	C₂H₄O	Ethylene oxide	¹A₁	C_2v
629	C₂H₄O⁺	ethylene oxide cation
630	CH₃CHO	Acetaldehyde	¹A^'	C_s
631	CH₃CHO⁺	acetaldehyde cation
632	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
633	C₂H₄S	Thiirane	¹A₁	C_2v
634	CH₂CHSH	Ethenethiol
635	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
636	NH₂CHOH⁺	Formamide, O-protonated
637	CH₃SSH	Hydrogen methyl disulfide
638	HSCH₂SH	Methanedithiol
639	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
640	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
641	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
642	NH₂CH₂OH	aminomethanol
643	CH₃CH₂OH	Ethanol	¹A^'	C_s
644	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
645	CH₃CH₂SH	ethanethiol	¹A^'	C_s
646	CH₃CH₂SH	ethanethiol	¹A	C₁
647	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
648	CH₃SCH₃⁺	dimethyl sulfide cation
649	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
650	CuF₂	Copper difluoride	²Π_g	D_∞h
651	CNF	iso cyanogen fluoride	¹Σ	C_∞v
652	BrCN	Cyanogen bromide	¹Σ	C_∞v
653	FBO	Boron monofluoride monoxide
654	BeBr₂	Beryllium bromide
655	CaBr₂	Calcium dibromide
656	FCO	Carbonyl fluoride	²A^'	C_s
657	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
658	ClCO	carbonyl monochloride	²A^'	C_s
659	BF₂	Boron difluoride radical	²A₁	C_2v
660	FNO	Nitrosyl fluoride	¹A^'	C_s
661	ClNO	Nitrosyl chloride	¹A^'	C_s
662	FNS	Thionitrosyl fluoride	¹A^'	C_s
663	FSN	Thiazyl fluoride	¹A^'	C_s
664	OPCl	Phosphorus oxychloride
665	CF₂	Difluoromethylene	¹A₁	D_∞h
666	CFCl	chlorofluoromethylene	¹A^'	C_s
667	SiF₂	Silicon difluoride	¹A₁	C_2v
668	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
669	GeCl₂	Germanium dichloride	¹A₁	C_2v
670	CBr₂	dibromomethylene	¹A₁	C_2v
671	CBr₂	dibromomethylene	³B₁	C_2v
672	FOO⁺	Fluorine dioxide cation
673	OClO	Chlorine dioxide	²B₁	D_∞h
674	OClO^-	Chlorine dioxide anion	¹A^'	C_s
675	ClSO	Sulfur chloride oxide	²A^"	C_s
676	BrOO	Bromine dioxide
677	OBrO	Bromine dioxide radical	²B₁	C_2v
678	PF₂	Phosphorus difluoride
679	PF₂⁺	Phosphorus difluoride cation
680	FClO	chlorosyl fluoride	¹A^'	C_s
681	ClOF	Chlorine hypofluorite	¹A^'	C_s
682	SF₂	sulfur difluoride	¹A₁	C_2v
683	SeF₂	Selenium difluoride
684	SeCl₂	Selenium Dichloride
685	SBr₂	Sulfur dibromide
686	SeBr₂	Selenium dibromide
687	Br₃^-	tribromide anion
688	SFCl	Sulfur chloride fluoride
689	HCCF	Fluoroacetylene	¹Σ	C_∞v
690	HCCCl	Chloroacetylene	¹Σ	C_∞v
691	HCCBr	bromoacetylene	¹Σ	C_∞v
692	HFCO⁺	formyl fluoride cation	²A^'	C_s
693	CHCl₂	dichloromethyl radical	²B₁	C_2v
694	CHCl₂	dichloromethyl radical	²A^'	C_s
695	CHF₂	difluoromethyl radical	²A	C_s
696	CHF₂⁺	difluoromethyl cation
697	CHFCl	Chlorofluoromethyl radical
698	CHFCl⁺	Chlorofluoromethyl cation
699	CHCl₂⁺	dichloromethyl cation
700	CHBr₂	dibromomethyl radical
701	NHF₂	difluoramine
702	NHCl₂	dichloroamine
703	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
704	SiH₂F₂	difluorosilane
705	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
706	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
707	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
708	CH₂Br₂	dibromomethane	¹A₁	C_2v
709	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
710	CH₃MgBr	Methyl Magnesium Bromide
711	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
712	CH₂FOH	fluoromethanol
713	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
714	CHClCH₃	1-chloroethyl radical	²A	C₁
715	C₂H₅Br	Ethyl bromide	¹A^'	C_s
716	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
717	C₄	Carbon tetramer	³Σ_g	D_∞h
718	C₄	Carbon tetramer
719	C₄H₂	Diacetylene	¹Σ_g	D_∞h
720	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
721	C₄H₄	Tetrahedrane
722	C₄H₆	1-Methylcyclopropene	¹A	C₁
723	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
724	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
725	C₄H₈	methylcyclopropane	¹A^'	C_s
726	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
727	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
728	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
729	Li₃N	trilithium nitride	¹A^'	D_3h
730	Li₃N	trilithium nitride	¹A₁	C_3v
731	C₂N₂	Cyanogen	¹Σ_g	D_∞h
732	As₄	Arsenic tetramer	¹A₁	T_d
733	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
734	H₂CNCN	cyanamide, methylene
735	HNCCNH	Ethenediimine
736	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
737	CH₃N₃	methyl azide	¹A^'	C_s
738	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
739	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
740	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
741	C₂H₅CN	ethyl cyanide	¹A^'	C_s
742	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
743	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
744	H₂NCHCHNH₂	diaminoethylene
745	CH₇N₃	triaminomethane
746	C₄H₈	cyclobutane	¹A₁	D_2d
747	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
748	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
749	N(SiH₃)₃	trisilylamine
750	(CH₃)₃NH⁺	protonated trimethyl amine
751	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
752	C₃O	Tricarbon monoxide	¹Σ	C_∞v
753	ONNO	NO dimer	¹A_g	trans C2H
754	ONNO	NO dimer	¹A₁	cis C2V
755	S₂N₂	Disulfur dinitride	¹A_G	D_2h
756	CS₃^--	Carbonotrithioate
757	NO₃^-	nitrate anion	¹A₁^'	D_3h
758	SO₃	Sulfur trioxide	¹A₁^'	D_3h
759	SO₃^--	Sulfate dianion
760	S₄	Sulfur tetramer
761	S₄	Sulfur tetramer
762	S₄	Sulfur tetramer
763	HNO₃	Nitric acid	¹A^'	C_s
764	NH₂NO₂	nitramide	¹A^'	C_s
765	C₃H₂O	Propadienal
766	C₃H₂O	Propadienal
767	C₂H₂O₂	Ethanedial	¹A_g	C_2h
768	H₂SO₃	Sulfurous acid	¹A^'	C_s
769	C₂H₃NO	Nitrosoethylene
770	CH₃NCO	methylisocyante
771	HOCH₂CN	cyanomethanol
772	CH₃NO₂	Methane, nitro-	¹A^'	C_s
773	NH₂COOH	Carbamic acid	¹A^'	C_s
774	NH₂COOH	Carbamic acid	¹A	C₁
775	H₃AlO₃	Aluminum hydroxide
776	CH₂CHCHO	Acrolein	¹A^'	C_s
777	CH₂CHCHO	Acrolein
778	NH₂CONH₂	Urea	¹A₁	C_2v
779	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
780	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
781	CH₃COCH₂	Acetonyl radical	²A^"	C_s
782	CH₂C(OH)NH₂	1-amino vinyl alchohol
783	CH₃C(OH)=NH	Ethaninidic acid
784	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
785	HCONHCH₃	N-methylformamide	¹A^'	CS cis
786	HCONHCH₃	N-methylformamide	¹A^'	CS trans
787	CH₃CSNH₂	Ethanethioamide
788	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
789	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
790	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
791	C₃H₅OH	Cyclopropanol	¹A	C₁
792	C₃H₆O	2-Propen-1-ol	¹A	C₁
793	C₃H₆O	Acetone enol	¹A^'	C_s
794	C₃H₆O	Oxetane	¹A₁	C_2v
795	C₃H₆O	Oxetane	¹A^'	C_s
796	CH₃CH₂CHO	Propanal	¹A^'	C_s
797	CH₃COCH₃	Acetone	¹A₁	C_2v
798	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
799	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
800	C₃H₇OH	1-Propanol
801	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
802	Li₂F₂	Lithium fluoride dimer
803	FNO₂	Nitryl fluoride	¹A₁	C_2v
804	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
805	ClONO	chlorine nitrite	¹A^'	CS cis
806	CF₂O	Carbonic difluoride	¹A₁	C_2v
807	CF₂O⁺	Carbonic difluoride cation
808	BF₃⁺	boron trifluoride cation	²B₂	C_2v
809	BF₃⁺	boron trifluoride cation
810	BClF₂	Chlorodifluoroborane
811	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
812	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
813	BCl₃⁺	Boron Trichloride cation
814	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
815	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
816	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
817	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
818	CF₂Cl	difluorochloromethyl radical
819	SiF₃	Silicon trifluoride radical	²A₁	C_3v
820	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
821	CFCl₂	dichlorofluoromethyl radical
822	CBr₃	tribromomethyl radical
823	ClO₂F	Chloryl fluoride	¹A^'	C_s
824	ClOOCl	Dichlorine dioxide	¹A	C₂
825	SSCl₂	Thiothionyl chloride
826	NF₃	Nitrogen trifluoride	¹A₁	C_3v
827	NCl₃	nitrogen trichloride	¹A₁	C_3v
828	AsCl₃	Arsenous trichloride	¹A₁	C_3v
829	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
830	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
831	ClF₃	Chlorine trifluoride	¹A₁	C_2v
832	HClO₃	Chloric Acid	¹A^'	C_s
833	HClO₃	Chloric Acid	¹A	C₁
834	CHF₃	Methane, trifluoro-	¹A₁	C_3v
835	SiHF₃	trifluorosilane
836	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
837	CHFClBr	fluorochlorobromomethane	¹A	C₁
838	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
839	CHBr₂F	dibromofluoromethane
840	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
841	AsF₃H⁺	Arsenic trifluoride, protonated
842	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
843	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
844	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
845	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
846	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
847	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
848	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
849	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
850	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
851	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
852	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
853	CH₂BrCH₂Cl	1-bromo-2-chloroethane
854	CH₂BrCH₂Cl	1-bromo-2-chloroethane
855	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
856	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
857	CH₂CHCH₂F	Allyl Fluoride
858	CH₂CHCH₂F	Allyl Fluoride
859	CH₃CHCHF	trans-1-Fluoro-1-propene
860	CH₂FCH₂OH	2-fluoroethanol
861	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
862	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
863	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
864	CH₂FCH₂CH₃	1-Fluoropropane
865	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
866	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
867	B₅H₉	pentaborane9
868	C₅H₄	pentatetraene
869	C₅H₆	Propellane	¹A₁	D_3h
870	C₅H₈	Bicyclo[1.1.1]pentane
871	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
872	CH₂N₄	1H-Tetrazole	¹A^'	C_s
873	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
874	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
875	C₄H₄N	pyrrolide radical	²A₂	C_2v
876	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
877	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
878	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
879	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
880	C₄H₅N	Pyrrole	¹A₁	C_2v
881	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
882	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
883	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
884	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
885	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
886	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
887	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
888	B₂O₃	diboron trioxide
889	B₂O₃	diboron trioxide
890	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
891	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
892	HSO₄^-	bisulfate anion	¹A^'	C_s
893	CHOOCHO	diformyl ether
894	C₃H₃NO	Isoxazole	¹A^'	C_s
895	C₃H₃NO	Oxazole	¹A^'	C_s
896	C₃H₃NS	Thiazole
897	C₄H₄O	Furan	¹A₁	C₂
898	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
899	C₄H₄Se	selenophene
900	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
901	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
902	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
903	CH₂CHSCHCH₂	Divinyl sulfide
904	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
905	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
906	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
907	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
908	C₄H₁₀O	1-Butanol	¹A^'	C_s
909	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
910	C₄H₁₀O	Methyl propyl ether	¹A	C₁
911	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
912	C₄H₉SH	1-Butanethiol
913	BrONO₂	Bromine nitrate	¹A^'	C_s
914	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
915	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
916	TiF₄	Titanium tetrafluoride	¹A₁	T_d
917	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
918	GeF₄	Germanium tetrafluoride	¹A₁	T_d
919	CCl₄	Carbon tetrachloride	¹A₁	T_d
920	CBrCl₂F	bromodichlorofluoromethane
921	CBr₂ClF	dibromochlorofluoromethane
922	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
923	CFBr₃	fluorotribromomethane	¹A₁	C_3v
924	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
925	CBr₄	Carbon tetrabromide	¹A₁	T_d
926	SiBr₄	Silicon tetrabromide	¹A₁	T_d
927	GeBr₄	Germanium tetrabromide
928	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
929	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
930	SeF₄	Selenium tetrafluoride
931	SCl₄	Sulfur tetrachloride
932	CH₂ClCCCl	1,3-dichloropropyne
933	CHCl₂CCH	3,3-dichloropropyne
934	CHCl₂CHO	dichloroacetaldehyde
935	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
936	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
937	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
938	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
939	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
940	CH₂FCH₂CH₂F	1,3-difluoropropane
941	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
942	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
943	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
944	C₂H₂N₂O	Furazan
945	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
946	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
947	C₆H₂	hexatriyne	¹Σ_g	D_∞h
948	C₆H₆	Prismane
949	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
950	C₆H₆	Benzene	¹A_1g	D_6h
951	C₆H₆	Benzvalene	¹A₁	C_2v
952	C₆H₆	Dewar Benzene
953	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
954	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
955	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
956	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
957	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
958	C₆H₁₀	3-Hexyne	¹A₁	C_2v
959	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
960	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
961	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
962	C₆H₁₂	hex-1-ene	¹A^'	C_s
963	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
964	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
965	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
966	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
967	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
968	C₃H₂O₃	vinylene carbonate
969	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
970	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
971	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
972	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
973	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
974	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
975	C₅H₆O	2H-Pyran
976	C₅H₆O	Pentadienal
977	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
978	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
979	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
980	C₅H₈O	Cyclopentanone	¹A	C₂
981	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
982	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
983	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
984	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
985	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
986	C₄F₂	difluorobutadiyne
987	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
988	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
989	C₂ClF₃	Ethene, chlorotrifluoro-
990	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
991	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
992	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
993	C₂Br₄	tetrabromoethene
994	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
995	SiF₅^-	silicon pentafluoride anion
996	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
997	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
998	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
999	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1000	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1001	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1002	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1003	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1004	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1005	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1006	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1007	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1008	C₄H₈O₂	Butanoic acid	¹A	C₁
1009	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1010	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1011	CH(CN)₃	tricyanomethane
1012	HN=C=C(CN)₂	Dicyanoketenimine
1013	C₅H₄O₂	furfural	¹A^'	OCCO cis
1014	C₅H₄O₂	furfural	¹A^'	OCCO trans
1015	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1016	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1017	C₅H₈O₂	Acetylacetone	¹A	C₂
1018	C₇H₁₀	Norbornene
1019	C₆H₁₂O	Oxepane
1020	F₂CCCF₂	tetrafluoroallene
1021	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1022	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1023	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1024	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1025	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1026	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1027	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1028	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1029	C₈H₆	Calicene	¹A₁	C_2v
1030	C₈H₈	cubane	¹A_1G	O_h
1031	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1032	C₈H₁₆	cyclooctane	¹A₁	D_4d
1033	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1034	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1035	S₄N₄	Tetrasulfur tetranitride
1036	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1037	C₅H₉NO₂	Proline	¹A	C₁
1038	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1039	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1040	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1041	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1042	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1043	C₆H₄Cl₂	1,4-dichlorobenzene
1044	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1045	C₉H₂₀	Nonane	¹A₁	C_2v
1046	C(CN)₄	tetracyanomethane	¹A₁	T_d
1047	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1048	C₃F₆	hexafluoropropene
1049	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1050	C₈H₁₈O	1-Octanol
1051	C₁₀H₈	Azulene	¹A₁	C_2v
1052	C₁₀H₈	naphthalene	¹A_g	D_2h
1053	C₁₀H₁₀	bullvalene
1054	C₁₀H₂₂	Decane	¹A_G	C_2h
1055	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1056	C₁₂H₈	biphenylene	¹A_g	D_2h
1057	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1058	S₂F₁₀	disulphur decafluoride
1059	C₁₃H₁₀	Fluorene
1060	C₁₄H₁₄	Bibenzyl	¹A	C₂
1061	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1062	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1063	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1064	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1065	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K	Potassium atom	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	NaH⁺	sodium hydride cation	nah+
26	KH	Potassium hydride	kh
27	KH⁺	Potassium hydrogen cation	kh+
28	CuH	Copper monohydride	cuh
29	Be	Beryllium atom	be
30	Be^-	Beryllium atom anion	be-
31	Be⁺	Beryllium atom cation	be+
32	Mg	Magnesium atom	mg
33	Mg^-	Magnesium atom anion	mg-
34	Mg⁺	Magnesium atom cation	mg+
35	Ca	Calcium atom	ca
36	Ca^-	Calcium atom anion	ca-
37	Ca⁺	Calcium atom cation	ca+
38	Zn	Zinc atom	zn
39	Zn^-	Zinc atom anion	zn-
40	Zn⁺	Zinc atom cation	zn+
41	BeH^-	berylium monohydride anion	beh-
42	BeH⁺	beryllium monohydride cation	beh+
43	MgH^-	magnesium monohydride anion	mgh-
44	MgH⁺	magnesium monohydride cation	mgh+
45	CaH	Calcium monohydride	cah
46	CaH⁺	Calcium monohydride cation	cah+
47	ZnH	Zinc monohydride	znh
48	BeH₂	beryllium dihydride	beh2
49	CaH₂	Calcium Hydride	cah2
50	ZnH₂	Zinc hydride	znh2
51	B	Boron atom	b
52	B^-	Boron atom anion	b-
53	B⁺	Boron atom cation	b+
54	BH^-	boron monohydride anion	bh-
55	BH⁺	boron monohydride cation	bh+
56	AlH	aluminum monohydride	alh
57	AlH^-	aluminum monohydride anion	alh-
58	AlH⁺	aluminum monohydride cation	alh+
59	BH₂	boron dihydride	bh2
60	BH₂^-	boron dihydride anion	bh2-
61	BH₂⁺	Boron dihydride cation	bh2+
62	AlH₂	aluminum dihydride	alh2
63	AlH₂^-	aluminum dihydride anion	alh2-
64	AlH₂⁺	aluminum dihydride cation	alh2+
65	BH₃	boron trihydride	bh3
66	BH₃^-	boron trihydride anion	bh3-
67	AlH₃⁺	aluminum trihydride cation	alh3+
68	GaH₃	Gallium trihydride	gah3
69	AlH₄^-	Aluminum tetrahydride anion	alh4-
70	C^-	Carbon atom anion	c-
71	C⁺	Carbon atom cation	c+
72	Si⁺	Silicon atom cation	si+
73	Ti	Titanium atom	ti
74	Ti^-	Titanium atom anion	ti-
75	Ti⁺	Titanium atom cation	ti+
76	Sn	Tin atom	sn
77	Sn⁺	Tin cation	sn+
78	CH^-	methylidyne anion	ch-
79	CH⁺	Methylidyne cation	ch+
80	SiH^-	silicon monohydride anion	sih-
81	SiH₂	silicon dihydride	sih2
82	SiH₂^-	silicon dihydride anion	sih2-
83	SiH₂⁺	silicon dihydride cation	sih2+
84	GeH₂^-	germylene anion	geh2-
85	SiH₃^-	Silyl anion	sih3-
86	CD₄	methane-d4	cd4
87	CH₂D₂	methane-d2	ch2d2
88	CH₃D	methane-d	ch3d
89	CH₄⁺	Methane cation	ch4+
90	CHD₃	methane-d3	chd3
91	SiH₄⁺	Silane cation	sih4+
92	SnH₄	Stannane	snh4
93	N^-	Nitrogen atom anion	n-
94	N⁺	Nitrogen atom cation	n+
95	P^-	Phosphorus atom anion	p-
96	P⁺	Phosphorus atom cation	p+
97	Sb	Antimony atom	sb
98	NH	Imidogen	nh
99	NH^-	Imidogen anion	nh-
100	NH⁺	imidogen cation	nh+
101	PH^-	phosphorus monohydride anion	ph-
102	PH⁺	phosphorus monohydride cation	ph+
103	AsH⁺	Arsenic monohydride cation	ash+
104	SbH	Antimony monohydride	sbh
105	ND₂	Amidogen-d2	nd2
106	NH₂^-	amino anion	nh2-
107	PH₂	Phosphino radical	ph2
108	PH₂^-	Phosphino anion	ph2-
109	PH₂⁺	Phosphino cation	ph2+
110	AsH₂	Arsenic dihydride	ash2
111	AsH₂⁺	Arsenic dihydride cation	ash2+
112	ND₃	Ammonia-d3	nd3
113	SbH₃	Stibine	sbh3
114	O^-	Oxygen atom anion	o-
115	O⁺	Oxygen atom cation	o+
116	Cr	Chromium atom	cr
117	Te	Tellurium atom	te
118	Te⁺	Tellurium atom cation	te+
119	DO	Hydroxyl-d	od
120	DS	Mercapto-d	ds
121	TeH	Telluryl radical	teh
122	D₂O	Deuterium oxide	d2o
123	D₂S	Hydrogen sulfide-d2	d2s
124	H₂S^-	Hydrogen sulfide anion	h2s-
125	H₂Te	Hydrogen Telluride	h2te
126	Mn	Manganese atom	mn
127	I	Iodine atom	iodine
128	I^-	Iodine atom anion	iodine-
129	I⁺	Iodine atom cation	iodine+
130	DF	Hydrofluoric acid-d	df
131	DCl	Hydrochloric acid-d	dcl
132	HI	Hydrogen iodide	hi
133	HI⁺	Hydrogen iodide cation	hi+
134	H₂F⁺	dihydrogen fluoride cation	h2f+
135	H₂I⁺	Iodonium	h2i+
136	Ne^-	Neon atom anion	ne-
137	Ne⁺	Neon atom cation	ne+
138	Ar	Argon atom	ar
139	Ar^-	Argon atom anion	ar-
140	Ar⁺	Argon atom cation	ar+
141	Fe	Iron atom	fe
142	Xe	Xenon atom	xe
143	NeH⁺	neon hydrogen cation	neh+
144	XeH⁺	Xenon, protonated	xeh+
145	Co	Cobalt atom	cobalt
146	Ni	Nickel atom	ni
147	Li₂	Lithium diatomic	li2
148	Li₂^-	lithium diatomic anion	li2-
149	Li₂⁺	lithium diatomic cation	li2+
150	NaLi^-	lithium sodium anion	lina-
151	NaLi⁺	lithium sodium cation	lina+
152	LiK	Lithium Potassium	lik
153	NaK	Sodium Potassium	nak
154	NaK⁺	Sodium Potassium diatomic cation	nak+
155	K₂	Potassium diatomic	k2
156	Cu₂	Copper diatomic	cu2
157	LiBe	Lithium Beryllium	libe
158	LiMg	Lithium magnesium	limg
159	NaBe	Sodium Beryllium	nabe
160	NaMg	Sodium Magnesium	namg
161	Be₂^-	Beryllium diatomic anion	be2-
162	Be₂⁺	Beryllium diatomic cation	be2+
163	Mg₂	Magnesium diatomic	mg2
164	Mg₂^-	magnesium diatomic anion	mg2-
165	Mg₂⁺	magnesium diatomic cation	mg2+
166	Ca₂	Calcium diatomic	ca2
167	B₂^-	Boron diatomic anion	b2-
168	Al₂	Aluminum diatomic	al2
169	Al₂^-	aluminum diatomic anion	al2-
170	Al₂⁺	aluminum diatomic cation	al2+
171	LiBH₄	Lithium borohydride	libh4
172	LiC	Lithium Carbide	lic
173	BC	boron monocarbide	bc
174	BC^-	boron monocarbide anion	bc-
175	BC⁺	boron monocarbide cation	bc+
176	C₂^-	carbon diatomic anion	c2-
177	SiC^-	silicon monocarbide anion	sic-
178	SiC⁺	silicon monocarbide cation	sic+
179	Si₂	Silicon diatomic	si2
180	Si₂^-	silcon diatomic anion	si2-
181	Si₂⁺	silcon diatomic cation	si2+
182	Ge₂	Germanium diatomic	ge2
183	C₂H⁺	Ethynyl cation	c2h+
184	ZnCH₂	Zinc methylene	znch2
185	CCH₂	vinylidene	vinylidene
186	CuCH₃	monomethyl copper	cuch3
187	ZnCH₃	Zinc monomethyl	znch3
188	CH₃CH	methylmethylene	ch3ch
189	CH₂SiH₂	silaethylene	ch2sih2
190	C₂H₅^-	Ethyl anion	c2h5-
191	C₂H₅⁺	Ethyl cation	c2h5+
192	C₂H₆⁺	ethane cation	c2h6+
193	CH₃SiH₃	methyl silane	ch3sih3
194	GeH₃CH₃	methyl germane	geh3ch3
195	C₂H₇⁺	Ethane, protonated	c2h7+
196	LiN⁺	Lithium Nitride cation	lin+
197	BeN	Beryllium mononitride	ben
198	BeN^-	Beryllium mononitride anion	ben-
199	BN^-	boron nitride anion	bn-
200	AlN^-	aluminum mononitride anion	aln-
201	AlN⁺	aluminum mononitride cation	aln+
202	GaN	Gallium mononitride	gan
203	BN⁺	boron nitride cation	bn+
204	AlN	Aluminum nitride	aln
205	CN⁺	Cyano cation	cn+
206	CP	Carbon monophosphide	cp
207	CP^-	carbon monophosphide anion	cp-
208	CP⁺	carbon monophosphide cation	cp+
209	SiN	Silicon nitride	sin
210	SiN^-	silicon mononitride anion	sin-
211	SiN⁺	silicon mononitride cation	sin+
212	SiP^-	Silicon monophosphide anion	sip-
213	SiP⁺	Silicon monophosphide cation	sip+
214	TiN	Titanium mononitride	tin
215	PN^-	phosphorus nitride anion	pn-
216	PN⁺	phosphorus nitride cation	pn+
217	P₂^-	phosphorus diatomic anion	p2-
218	P₂⁺	phosphorus diatomic cation	p2+
219	AsN	Arsenic mononitride	asn
220	AsP	Arsenic monophosphide	asp
221	SbN	Antimony nitride	sbn
222	As₂	Arsenic diatomic	as2
223	HNB	hydrogen nitrogen boron	hnb
224	HNC	hydrogen isocyanide	hnc
225	HCN^-	Hydrogen cyanide anion	hcn-
226	HCP	Phosphaethyne	hcp
227	NNH	Dinitrogen monohydride	nnh
228	HPO	Hydrogen phosphorus oxide	hpo
229	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
230	CNH₂	Aminomethylidyne radical	cnh2
231	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
232	H₂CN	Dihydrogen cyanide radical	h2cn
233	H₂CN⁺	hydrocyanonium cation	h2cn+
234	HCNH	methyleneazane	hcnh
235	HCNH⁺	N-protonated HCN	hcnh+
236	P₂H₄	Diphosphine	p2h4
237	CH₃PH₂	Methyl phosphine	ch3ph2
238	CH₃NH₃⁺	protonated methylamine	ch3nh3+
239	LiO^-	lithium oxide anion	lio-
240	LiO⁺	lithium oxide cation	lio+
241	NaO^-	sodium oxide anion	nao-
242	NaO⁺	sodium oxide cation	nao+
243	KO	Potassium monoxide	ko
244	KO⁺	Potassium monoxide cation	ko+
245	CuO	Copper Monoxide	cuo
246	BeO	beryllium oxide	beo
247	BeO^-	Beryllium monoxide anion	beo-
248	BeO⁺	Beryllium monoxide cation	beo+
249	BeS	beryllium sulfide	bes
250	MgO	magnesium oxide	mgo
251	MgO^-	magnesium oxide anion	mgo-
252	MgO⁺	magnesium oxide cation	mgo+
253	MgS	magnesium sulfide	mgs
254	MgS^-	magnesium sulfide anion	mgs-
255	MgS⁺	magnesium sulfide cation	mgs+
256	ZnO	zinc monoxide	zno
257	ZnS	Zinc sulfide	zns
258	BeS^-	Beryllium monosulfide anion	bes-
259	BeS⁺	Beryllium monosulfide cation	bes+
260	BO^-	boron monoxide anion	bo-
261	AlO	Aluminum monoxide	alo
262	AlO^-	Aluminum monoxide anion	alo-
263	AlO⁺	aluminum monoxide cation	alo+
264	BS	boron sulfide	bs
265	BS^-	boron monosulfide anion	bs-
266	BS⁺	boron monosulfide cation	bs+
267	AlS	Aluminum sulfide	als
268	AlS^-	aluminum monosulfide anion	als-
269	AlS⁺	aluminum monosulfide cation	als+
270	BO⁺	boron monoxide cation	bo+
271	CS	carbon monosulfide	cs
272	CS^-	carbon monosulfide anion	cs-
273	CS⁺	carbon monosulfide cation	cs+
274	SiO^-	silicon monoxide anion	sio-
275	SiO⁺	silicon monoxide cation	sio+
276	SiS^-	silicon monosulfide anion	sis-
277	SiS⁺	silicon monosulfide cation	sis+
278	CSe^-	Carbon monoselenide anion	cse-
279	CSe⁺	Carbon monoselenide cation	cse+
280	NS^-	nitrogen sulfide anion	ns-
281	NS⁺	nitrogen sulfide cation	ns+
282	PO^-	phosphorus monoxide anion	po-
283	PO⁺	phosphorus monoxide cation	po+
284	PS^-	phosphorus monosulfide anion	ps-
285	PS⁺	phosphorus monosulfide cation	ps+
286	AsO	Arsenic monoxide	aso
287	SO^-	sulfur monoxide anion	so-
288	S₂^-	sulfur diatomic anion	s2-
289	S₂⁺	sulfur diatomic cation	s2+
290	SeO^-	selenium monoxide anion	seo-
291	SeO⁺	selenium monoxide cation	seo+
292	SeS	Selenium monosulfide	ses
293	SeS^-	selenium monosulfide anion	ses-
294	SeS⁺	selenium monosulfide cation	ses+
295	TeO	Tellurium monoxide	teo
296	Se₂^-	selenium diatomic anion	se2-
297	Se₂⁺	selenium diatomic cation	se2+
298	Te₂	Tellurium diatomic	te2
299	NaOH	sodium hydroxide	naoh
300	KOH	Potassium hydroxide	koh
301	MgOH	magnesium hydroxide	mgoh
302	CaOH	Calcium monohydroxide	caoh
303	HCS	Thioformyl radical	hcs
304	HCS^-	Thioformyl anion	hcs-
305	HCS⁺	Thioformyl cation	hcs+
306	HNO^-	Nitrosyl hydride anion	hno-
307	HNS	Sulfur imide	hns
308	HNS^-	Sulfur imide anion	hns-
309	HO₂^-	Hydroperoxy anion	ho2-
310	HS₂	Thiosulfeno radical	hs2
311	HOCH	hydroxycarbene	hoch
312	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
313	CH₃O	Methoxy radical	ch3o
314	CH₃S	thiomethoxy	ch3s
315	NH₃O	Ammonia Oxide	nh3o
316	H₂POH	Phosphinous acid	h2poh
317	H₃PO	Phosphine oxide	h3po
318	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
319	CH₃SeH	Methane selenol	ch3seh
320	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
321	H₂ONH₃	Water Ammonia Dimer	h2onh3
322	LiCl^-	lithium chloride anion	licl-
323	LiCl⁺	lithium chloride cation	licl+
324	NaF^-	sodium fluoride anion	naf-
325	KF	Potassium Fluoride	kf
326	NaCl^-	sodium chloride anion	nacl-
327	NaCl⁺	sodium chloride cation	nacl+
328	KCl	Potassium Chloride	kcl
329	CuF	Copper monofluoride	cuf
330	LiBr^-	lithium bromide anion	libr-
331	LiBr⁺	lithium bromide cation	libr+
332	CuCl	Copper monochloride	cucl
333	NaBr	Sodium Bromide	nabr
334	NaBr^-	sodium bromide anion	nabr-
335	NaBr⁺	sodium bromide cation	nabr+
336	KBr	Potassium Bromide	kbr
337	LiI	Lithium Iodide	lii
338	NaI	Sodium Iodide	nai
339	KI	Potassium Iodide	ki
340	LiF^-	lithium fluoride anion	lif-
341	BeF	Beryllium monofluoride	bef
342	BeF^-	Beryllium monofluoride anion	bef-
343	BeF⁺	Beryllium monofluoride cation	bef+
344	BeCl	beryllium monochloride	becl
345	MgF	Magnesium monofluoride	mgf
346	MgF^-	magnesium fluoride anion	mgf-
347	CaF	Calcium monofluoride	caf
348	MgCl	magnesium monochloride	mgcl
349	MgCl^-	magnesium monochloride anion	mgcl-
350	MgCl⁺	magnesium monochloride cation	mgcl+
351	CaCl	calcium monochloride	cacl
352	ZnF^-	Zinc monofluoride anion	znf-
353	ZnF⁺	Zinc monofluoride cation	znf+
354	ZnCl	Zinc monochloride	zncl
355	BeCl^-	beryllium monochloride anion	becl-
356	BeCl⁺	beryllium monochloride cation	becl+
357	BF^-	Boron monofluoride anion	bf-
358	BF⁺	Boron monofluoride cation	bf+
359	AlF^-	Aluminum monofluoride anion	alf-
360	AlF⁺	Aluminum monofluoride cation	alf+
361	BCl	boron monochloride	bcl
362	BCl^-	boron monochloride anion	bcl-
363	BCl⁺	boron monochloride cation	bcl+
364	AlCl^-	aluminum monochloride anion	alcl-
365	AlCl⁺	aluminum monochloride cation	alcl+
366	BBr	Boron monobromide	bbr
367	AlI	Aluminum monoiodide	ali
368	CF^-	carbon monofluoride anion	cf-
369	CF⁺	carbon monofluoride cation	cf+
370	CCl	carbon monochloride	ccl
371	CCl^-	carbon monochloride anion	ccl-
372	CCl⁺	carbon monochloride cation	ccl+
373	SiF^-	silicon monofluoride anion	sif-
374	SiCl^-	silicon monochloride anion	sicl-
375	SiCl⁺	silicon monochloride cation	sicl+
376	NF	nitrogen fluoride	nf
377	NF^-	nitrogen monofluorine anion	nf-
378	NF⁺	nitrogen monofluoirde cation	nf+
379	NCl^-	nitrogen monochloride anion	ncl-
380	NCl⁺	nitrogen monochloride cation	ncl+
381	PF	phosphorus monofluoride	pf
382	PF^-	phosphorus monofluoride anion	pf-
383	PF⁺	phosphorus monofluoride cation	pf+
384	PCl	phosphorus chloride	pcl
385	PCl^-	phosphorus monochloride anion	pcl-
386	PCl⁺	phosphorus monochloride cation	pcl+
387	NBr	nitrogen monobromide	nbr
388	SbF	Antimony monofluoride	sbf
389	SbCl	Antimony monochloride	sbcl
390	FO^-	flourine oxide anion	fo-
391	FO⁺	fluorine monoxide cation	fo+
392	ClO^-	chlorine monoxide anion	clo-
393	SF^-	sulfur monofluoride anion	sf-
394	SCl^-	sulfur monochloride anion	scl-
395	BrO^-	Bromine monoxide anion	bro-
396	IO	Iodine monoxide	io
397	ClF^-	clorine monofluoride anion	clf-
398	BrF^-	bromine fluoride anion	brf-
399	BrF⁺	bromine fluoride cation	brf+
400	BrCl^-	bromine chloride anion	brcl-
401	BrCl⁺	bromine chloride cation	brcl+
402	IF	Iodine monofluoride	if
403	ICl	Iodine monochloride	icl
404	IBr	Iodine monobromide	ibr
405	I₂	Iodine diatomic	i2
406	I₂⁺	Iodine diatomic cation	i2+
407	HCCl	Chloromethylene	hccl
408	CHBr	bromomethylene	chbr
409	DOCl	Hypochlorous acid-d	docl
410	HOBr⁺	Hypobromous acid cation	hobr+
411	HOI	Hypoiodous acid	hoi
412	FHF	Hydrogen difluoride	fhf
413	FHF^-	Hydrogen difluoride anion	fhf-
414	NH₂F	monofluoroamine	nh2f
415	H₂F₂	Hydrogen fluoride dimer	h2f2
416	CD₃Cl	methyl chloride d3	cd3cl
417	CH₃I	methyl iodide	ch3i
418	SiH₃I	Silyl Iodide	sih3i
419	Ne₂	Neon diatomic	ne2
420	C₃⁺	carbon trimer cation	c3+
421	C₃H₃	Propargyl radical	propargyl
422	C₃H₃^-	Propargyl anion	c3h3-
423	C₃H₃⁺	cyclopropenyl cation	cpr+
424	C₃H₃⁺	Propargyl cation	c3h3+
425	C₃H₅⁺	Allyl cation	allyl+
426	CH₃CHCH	1-propenyl radical	ch3chch
427	Zn(CH₃)₂	dimethyl zinc	dmz
428	SiH₂(CH₃)₂	dimethylsilane	dms
429	KCN	Potassium cyanide	kcn
430	CuCN	Copper cyanide	cucn
431	CN₂	3H-Diazirin-3-ylidene	cn2
432	NCN	Cyanoimidogen	ncn
433	N₃^-	azide anion	n3-
434	HCNN	diazomethyl radical	hcnn
435	CH₂N₂	diazirine	ch2n2
436	CH₂NN	diazomethane	ch2nn
437	CH₃CN⁺	Acetonitrile cation	ch3cn+
438	CH₃NC	methyl isocyanide	ch3nc
439	CH₃CHN	methylmethaniminyl radical	ch3chn
440	NHCHNH₂	aminomethanimine	cn2h4
441	C₂H₅N	Aziridine	c2h5n
442	CH₂CHNH₂	aminoethene	aminoethene
443	CH₂NCH₃	N-methylmethanimine	nmm
444	CH₃CHNH	ethanimine	ethanimine
445	NH₂BHNH₂	diaminoborane	nh2bhnh2
446	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
447	CH₃NHCH₃	Dimethylamine	ch3nhch3
448	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
449	Li₂O⁺	dilithium oxide cation	li2o+
450	CNO^-	fulminate	cno-
451	NCO^-	cyanate	nco-
452	SCN	thiocyanato radical	scn
453	SCN^-	thiocyanide anion	scn-
454	BO₂	Boron dioxide	bo2
455	BO₂^-	Boron dioxide anion	bo2-
456	BO₂⁺	Boron dioxide cation	bo2+
457	N₂O⁺	Nitrous oxide cation	n2o+
458	NNS	Nitrogen sulfide	nns
459	PPO	Phosphorus oxide phosphide	ppo
460	CO₂^-	Carbon dioxide anion	co2-
461	CO₂⁺	Carbon dioxide cation	co2+
462	OCS⁺	Carbonyl sulfide cation	cos+
463	SiO₂	silicon dioxide	sio2
464	CS₂⁺	Carbon disulfide cation	cs2+
465	GeS₂	Germanium disulfide	ges2
466	SCTe	Carbon sulfide Telluride	scte
467	NO₂^-	Nitrogen dioxide anion	no2-
468	PO₂	Phosphorus dioxide	po2
469	PO₂^-	Phosphorus dioxide anion	po2-
470	PO₂⁺	Phosphorus dioxide cation	po2+
471	AsO₂	Aresenic dioxide	aso2
472	O₃^-	Ozone anion	o3-
473	O₃⁺	Ozone cation	o3+
474	SO₂^-	Sulfur dioxide anion	so2-
475	SO₂⁺	Sulfur dioxide cation	so2+
476	S₃^-	Sulfur trimer anion	s3-
477	TeO₂	Tellurium Dioxide	teo2
478	CS₂H⁺	Carbon disulfide, protonated	cs2h+
479	HNCO	Isocyanic acid	hnco
480	HOCN	cyanic acid	hocn
481	HCO₂^-	formate anion	hco2-
482	HNNO	nitrosoazane	hnno
483	HCOO	formate neutral radical	hcoo
484	HOCO⁺	Hydrocarboxyl cation	hoco+
485	HNO₂	Nitrous acid	hno2
486	HNO₂⁺	nitrous acid cation	hno2+
487	CH₂CO⁺	Ketene cation	ch2co+
488	HCCOH	ethynol	hccoh
489	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
490	CH₂O₂	Dioxirane	diox
491	H₂O₃	Hydrogen trioxide	h2o3
492	NaOCH₃	Sodium methoxide	naoch3
493	CH₂CHO	Vinyloxy radical	ch2cho
494	CH₃CO	Acetyl radical	ch3co
495	CH₃CO^-	Acetyl anion	ch3co-
496	CH₃CO⁺	acetyl cation	ch3co+
497	CH₂OOH	CH2OOH radical	ch2ooh
498	CH₃OO	methylperoxy radical	ch3oo
499	CH₃OO^-	methylperoxy anion	ch3oo-
500	CH₃OO⁺	methylperoxy cation	ch3oo+
501	CH₂CHOH	ethenol	ch2choh
502	H₂CONH₂⁺	protonated formamide	h2conh2+
503	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
504	CH₂(OH)₂	methanediol	ch2o2h2
505	CH₃OOH	Methyl peroxide	ch3ooh
506	H₂OH₂CO	water formaldehyde dimer	h2oh2co
507	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
508	CH₃CH₂O	Ethoxy radical	ethoxy
509	CH₃OCH₂	methoxymethyl radical	ch3och2
510	CH₃OHH₂O	methanol water dimer	ch3ohh2o
511	H₂OCH₃OH	water methanol dimer	h2och3oh
512	ZnF₂	Zinc difluoride	znf2
513	FCN	Cyanogen fluoride	fcn
514	ClCN	chlorocyanogen	clcn
515	ICN	Cyanogen iodide	icn
516	BeF₂	Beryllium fluoride	bef2
517	MgF₂	Magnesium fluoride	mgf2
518	BeCl₂	Beryllium chloride	becl2
519	MgCl₂	Magnesium dichloride	mgcl2
520	CaCl₂	Calcium Chloride	cacl2
521	ZnCl₂	Zinc dichloride	zncl2
522	CaF₂	Calcium difluoride	caf2
523	BrNO	Nitrosyl bromide	brno
524	INO	Nitrosyl iodide	ino
525	CF₂^-	Difluoromethylene anion	cf2-
526	CF₂⁺	Difluoromethylene cation	cf2+
527	CCl₂	dichloromethylene	ccl2
528	CCl₂^-	dichloromethylene anion	ccl2-
529	CCl₂⁺	dichloromethylene cation	ccl2+
530	SiCl₂	Dichlorosilylene	sicl2
531	GeF₂	Germanium difluoride	gef2
532	FOO	Dioxygen monofluoride radical	foo
533	ClOO	chloroperoxy radical	cloo
534	ClOO⁺	chloroperoxy cation	cloo+
535	OClO⁺	Chlorine dioxide cation	oclo+
536	ClS₂	Sulfur chloride	cls2
537	NF₂	Difluoroamino radical	nf2
538	NF₂⁺	Difluoroamino cation	nf2+
539	F₂O	Difluorine monoxide	f2o
540	SF₂^-	sulfur difluoride anion	sf2-
541	SF₂⁺	sulfur difluoride cation	sf2+
542	Cl₂O	Dichlorine monoxide	cl2o
543	SCl₂	Sulfur dichloride	scl2
544	BrOCl	Bromine hypochlorite	brocl
545	BrOBr	Bromine oxide	brobr
546	F₃^-	trifluoride anion	f3-
547	Cl₃^-	trichloride anion	cl3-
548	I₃^-	triiodide	i3-
549	HCCF⁺	fluoroacetylene cation	hccf+
550	HFCO	formyl fluoride	hfco
551	COHCl	Formyl chloride	cohcl
552	COHBr	Formyl bromide	cohbr
553	BHF₂	Difluoroborane	bhf2
554	BHCl₂	Borane, dichloro-	bhcl2
555	HOClO	Chlorous acid	hoclo
556	CH₂FCl	fluorochloromethane	ch2fcl
557	CH₂FI	fluoroiodomethane	ch2fi
558	CH₂ClI	chloroiodomethane	ch2cli
559	CH₂BrI	bromoiodomethane	ch2bri
560	CH₂I₂	Diiodomethane	ch2i2
561	CH₂CHF⁺	fluoroethene cation	ch2chf+
562	C₂H₃Cl	Ethene, chloro-	ch2chcl
563	C₂H₃Br	vinyl bromide	c2h3br
564	C₂H₃I	Vinyl iodide	c2h3i
565	CH₃OCl	methyl hypochlorite	ch3ocl
566	C₂H₅F	fluoroethane	c2h5f
567	CH₃CH₂Cl	Ethyl chloride	c2h5cl
568	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
569	C₂H₅I	Ethyl iodide	c2h5i
570	KrF₂	Krypton difluoride	krf2
571	XeF₂	Xenon difluoride	xef2
572	C₄⁺	Carbon tetramer cation	c4+
573	C₂H₃CCH	1-Buten-3-yne	c2h3cch
574	C₄H₄	cyclobutadiene	cbd
575	H₂CCCCH₂	Butatriene	h2cccch2
576	C₄H₆	Cyclobutene	c822355
577	C₄H₆	Methylenecyclopropane	c6142730
578	CH₂CCHCH₃	1,2-Butadiene	butad12
579	CH₂CHCHCH₂	1,3-Butadiene	c106990
580	CH₃CCCH₃	2-Butyne	c503173
581	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
582	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
583	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
584	B(CH₃)₃	trimethylborane	bme3
585	Al(CH₃)₃	trimethyl aluminum	tma
586	C(CH₃)₃	Tert-butyl radical	tbutyl
587	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
588	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
589	CH₃CH(CH₃)CH₃	Isobutane	isobutane
590	SiH(CH₃)₃	trimethylsilane	trimsi
591	C₂N₂⁺	Cyanogen cation	c2n2+
592	P₄	Phosphorus tetramer	p4
593	HCCCN	Cyanoacetylene	hcccn
594	C₃H₃N	acrylonitrile	ch2chcn
595	CH₅N₃	Guanidine	guanidine
596	CH₆N₃⁺	guanidinium	ch6n3+
597	C₃H₇N	Cyclopropylamine	cpram
598	C₃H₇N	Azetidine	azet
599	C₂H₈N₂	Ethylenediamine	ethdiam
600	CH₃NHNHCH₃	dimethyl hydrazine	dmh
601	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
602	N(CH₃)₃	Trimethylamine	trimeam
603	As(CH₃)₃	trimethyl arsine	tmas
604	Li₂O₂	dilithium dioxide	li2o2
605	Na₂O₂	disodium dioxide	na2o2
606	K₂O₂	dipotassium dioxide	k2o2
607	B₂O₂	Diboron dioxide	b2o2
608	CO₃	Carbon trioxide	co3
609	CO₃^--	carbonate	co3--
610	NO₃	Nitrogen trioxide	no3
611	NO₃⁺	nitrogen trioxide cation	no3+
612	SO₃^-	Sulfur trioxide anion	so3-
613	SO₃⁺	Sulfur trioxide cation	so3+
614	SeO₃	selenium trioxide	seo3
615	TeO₃	Tellurium trioxide	teo3
616	HCO₃^-	bicarbonate anion	hco3-
617	HSO₃	Hydroxysulfonyl radical	hso3
618	C₂H₂CO	cyclopropenone	c2h2co
619	HCCCHO	2-propynal	hcccho
620	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
621	H₂CO₃	Carbonic acid	h2co3
622	H₂CS₃	thiocarbonic acid	h2cs3
623	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
624	CH₃COO^-	acetate anion	ch3coo-
625	CH₃ONO	Methyl nitrite	ch3ono
626	H₃BO₃	Boric acid	h3bo3
627	H₃CO₃⁺	carbonic acid, protonated	h3co3+
628	C₃H₄O	2-Propyn-1-ol	c107197
629	C₃H₄O	allenol	c9000071
630	C₃H₄O	Cyclopropanone	cpone
631	C₃H₄O	Methylketene	c6004440
632	NH₂CONH₂⁺	Urea cation	urea+
633	NH₂CSNH₂	Thiourea	thiourea
634	C₂H₄O₂	1,3-dioxetane	c2h4o2
635	CH₃COOH	Acetic acid	ch3cooh
636	CH₃OCHO	methyl formate	ch3ocho
637	CHOCH₂OH	hydroxy acetaldehyde	haa
638	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
639	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
640	HCOOHH₂O	Formic acid water dimer	hcoohh2o
641	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
642	CH₃CONH₂	Acetamide	acetamide
643	C₂H₅OO	ethylperoxy radical	c2h5oo
644	C₃H₆O	Propylene oxide	prox
645	CH₃COCH₃^-	acetone anion	ch3coch3-
646	C₃H₆S	Thietane	thietane
647	C₃H₆S	Thiirane, methyl-	methiirane
648	CH₃CSCH₃	Thioacetone	ch3csch3
649	C₂H₆O₂	1,2-Ethanediol	ethdiol
650	CH₃OOCH₃	dimethylperoxide	dmp
651	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
652	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
653	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
654	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
655	C₃H₇SH	1-Propanethiol	prsh
656	CH₃CHSHCH₃	2-Propanethiol	isoprsh
657	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
658	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
659	Na₂F₂	Sodium Fluoride Dimer	na2f2
660	Na₂Cl₂	Disodium dichloride	na2cl2
661	C₂F₂	difluoroacetylene	c2f2
662	C₂Cl₂	dichloroacetylene	c2cl2
663	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
664	ClNO₂	Nitryl chloride	clno2
665	BrONO	Bromine nitrite	brono
666	N₂F₂	(Z)-Difluorodiazene	n2f2_z
667	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
668	COFCl	Carbonic chloride fluoride	cofcl
669	CCl₂O	Phosgene	cl2co
670	Cl₂CS	Thiophosgene	cl2cs
671	COBr₂	Carbonic dibromide	cobr2
672	BF₃	Borane, trifluoro-	bf3
673	BF₃^-	Borane, trifluoro- anion	bf3-
674	AlF₃	Aluminum trifluoride	alf3
675	AlF₂Cl	Aluminum chloride difluoride	alclf2
676	AlFCl₂	Aluminum dichloride fluoride	alcl2f
677	AlCl₃	Aluminum trichloride	alcl3
678	BBr₃	Boron tribromide	bbr3
679	AlBr₃	Aluminum Bromide	albr3
680	ClO₃	Chlorine trioxide	clo3
681	ClO₃^-	chlorate anion	clo3-
682	BrO₃^-	Bromate anion	bro3-
683	CF₃	Trifluoromethyl radical	cf3
684	CCl₃	Trichloromethyl radical	ccl3
685	CCl₃^-	Trichloromethyl anion	ccl3-
686	CCl₃⁺	Trichloromethyl cation	ccl3+
687	SiCl₃	trichlorosilyl radical	sicl3
688	SiCl₃⁺	trichlorosilyl cation	sicl3+
689	FOOF	Perfluoroperoxide	foof
690	F₂SO	Thionyl Fluoride	f2so
691	FSSF	Difluorodisulfane	fssf
692	S₂F₂	Thio-thionyl fluoride	s2f2
693	SOCl₂	thionyl chloride	socl2
694	SeOCl₂	selenium oxychloride	seocl2
695	NF₃^-	Nitrogen trifluoride anion	nf3-
696	NF₃⁺	Nitrogen trifluoride cation	nf3+
697	PF₃	Phosphorus trifluoride	pf3
698	AsF₃	Arsenic trifluoride	asf3
699	PCl₃	Phosphorus trichloride	pcl3
700	SbF₃	Antimony Trifluoride	sbf3
701	SbCl₃	Antimony Trichloride	sbcl3
702	PBr₃	Phosphorus tribromide	pbr3
703	AsBr₃	Arsenic tribromide	asbr3
704	NI₃	Nitrogen triiodide	ni3
705	PI₃	Phosphorus triiodide	pi3
706	ClSSCl	Disulfur dichloride	s2cl2
707	SF₃	Sulfur trifluoride	sf3
708	BrF₃	Bromine trifluoride	brf3
709	IF₃	iodone trifluoride	if3
710	CHF₂Cl	difluorochloromethane	chf2cl
711	CHFCl₂	fluorodichloromethane	chfcl2
712	CDCl₃	trichloromethane-d	cdcl3
713	CHCl₃	Chloroform	chcl3
714	SiHCl₃	Trichlorosilane	sihcl3
715	CHF₂I	difluoroiodomethane	chf2i
716	CHFClI	fluorochloroiodomethane	chfcli
717	CHCl₂I	dichloroiodomethane	chcl2i
718	CHClBr₂	Methane, dibromochloro-	chclbr2
719	CHBr₃	bromoform	chbr3
720	CHI₃	Iodoform	chi3
721	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
722	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
723	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
724	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
725	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
726	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
727	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
728	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
729	CH₃COF	Acetyl fluoride	ch3cof
730	CH₂ClCHO	chloroacetaldehyde	ch2clcho
731	CH₃COCl	Acetyl Chloride	ch3cocl
732	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
733	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
734	CH₂CFCH₃	2-fluoropropene	2fpro
735	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
736	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
737	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
738	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
739	CH₃CH₂CH₂Br	n-propyl bromide	prbr
740	CH₃CHBrCH₃	i-propyl bromide	iprbr
741	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
742	C₅H₅	cyclopentadienyl radical	c5h5
743	C₅H₅^-	cylopentadienyl anion	c5h5-
744	C₅H₆	1,3-Cyclopentadiene	c542927
745	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
746	C₅H₆	3-Penten-1-yne, (E)-	c2004695
747	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
748	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
749	C₅H₆	Cyclopropylacetylene	c6746947
750	C₅H₇	1,3-pentadienyl radical	pdyl
751	C₅H₇	cyclopentenyl radical	cpyl
752	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
753	C₅H₈	1,2-Pentadiene	c591957
754	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
755	C₅H₈	1,3-Pentadiene, (E)-	c2004708
756	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
757	C₅H₈	1,4-Pentadiene	c591935
758	C₅H₈	1-pentyne	a1pentyne
759	C₅H₈	2,3-Pentadiene	c591968
760	C₅H₈	Cyclobutane, methylene-	c1120565
761	C₅H₈	Cyclopentene	c142290
762	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
763	C₅H₁₀	1-Butene, 2-methyl-	c563462
764	C₅H₁₀	2-Butene, 2-methyl-	c513359
765	C₅H₁₀	2-Pentene, (E)-	c646048
766	C₅H₁₀	2-Pentene, (Z)-	c627203
767	C₅H₁₀	Cyclopentane	c287923
768	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
769	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
770	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
771	C₅H₁₂	Butane, 2-methyl-	buta2
772	C₅H₁₂	Pentane	pentane
773	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
774	Si(CH₃)₄	tetramethylsilane	tms
775	N₂O₃	Dinitrogen trioxide	n2o3
776	C₃H₂N₂	Malononitrile	c3h2n2
777	C₂H₃N₃	1H-1,2,4-Triazole	c288880
778	C₃H₄N₂	1H-Pyrazole	1hpyraz
779	C₄H₅N	(E)-2-Butenenitrile	c627269
780	C₄H₅N	(Z)-2-Butenenitrile	c1190767
781	C₄H₅N	2H-pyrrole	pyrrole2
782	C₄H₅N	3H-pyrrole	pyrrole3
783	C₄H₅N	Cyclopropanecarbonitrile	c5500210
784	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
785	C₃H₆N₂	3-Aminopropionitrile	c151188
786	C₅H₈	Bicyclo[2.1.0]pentane	c185944
787	C₅H₈	Spiropentane	c157404
788	C₄H₉N	Cyclobutylamine	cbam
789	C₄H₉N	Pyrrolidine	pyrrolidine
790	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
791	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
792	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
793	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
794	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
795	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
796	C₃O₂⁺	Carbon suboxide cation	c3o2+
797	CaCO₃	Calcium Carbonate	caco3
798	ONONO	Nitrosyl nitrite	onono
799	PO₄^---	phosphate	po4---
800	SO₄^--	sulfate	so4--
801	HOONO₂	peroxy nitric acid	hoono2
802	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
803	C₃H₂O₂	Propiolic acid	c3h2o2
804	CHOCOOH	oxo acetic acid	oaa
805	H₂SO₄	Sulfuric acid	h2so4
806	H₂SeO₄	Selenic acid	h2seo4
807	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
808	CH₃NO₃	Methyl nitrate	ch3no3
809	H₃PO₄	Phosphoric Acid	h3po4
810	C₄H₄O	Furan	furan
811	C₄H₄O⁺	Furan cation	furan+
812	C₄H₄S	Thiophene	furans
813	C₃H₄O₂	β–Propiolactone	beta
814	C₃H₄O₂	2-Propenoic acid	propenoic2
815	C₃H₄O₂	Methyl glyoxal	megly
816	C₃H₄O₂	propanedial	propanedial
817	C₃H₄O₂	propenalol	propenalol
818	HOCHCCHOH	allenediol	aldiol
819	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
820	C₂H₄O₃	trioxolane124	triox
821	HOCH₂COOH	Hydroxyacetic acid	hac
822	CH₂CHCONH₂	Acrylamide	c79061
823	CH₅N₃S	Hydrazinecarbothioamide	c79196
824	H₂NCH₂COOH	Glycine	glycine
825	C₄H₆O	cis-2-butenal	butenal2c
826	C₄H₆O	Cyclobutanone	cbutone
827	C₄H₆O	Furan, 2,3-dihydro-	furan23h
828	C₄H₆O	Furan, 2,5-dihydro-	furan25h
829	CH₂CHOCHCH₂	Vinyl ether	vinylether
830	CHOCHCHCH₃	2-Butenal	butenal2
831	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
832	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
833	C₂H₆N₂O	Urea, methyl-	c598505
834	C₃H₆O₂	1,3-Dioxolane	dioxolane
835	CH₃COOCH₃	methyl acetate	aame
836	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
837	C₃H₇NO	dimethylformamide	dmf
838	C₃H₇NO	Propanamide	propanam
839	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
840	C₄H₈O	Cyclobutanol	c2919235
841	C₄H₈O	Furan, tetrahydro-	thf
842	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
843	CH₃COCH₂CH₃	2-Butanone	buta2one
844	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
845	CHOCH₂CH₂CH₃	Butanal	butanal
846	C₃H₈O₂	1,3-Propanediol	c504632
847	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
848	C₃H₈O₂	Methane, dimethoxy-	c109875
849	C₃H₈O₂	Propylene glycol	c57556
850	C₃H₈S₂	1,3-Propanedithiol	c109808
851	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
852	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
853	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
854	C₄H₁₀O	Propane, 2-methoxy-	c598538
855	C₄H₁₀O⁺	1-Butanol cation	butanol1+
856	C₂H₅SC₂H₅	Diethyl sulfide	etset
857	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
858	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
859	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
860	FNO₃	Fluorine nitrate	fno3
861	ClONO₂	Chlorine nitrate	clono2
862	TiCl₄	Titanium tetrachloride	ticl4
863	ClO₄^-	perchlorate anion	clo4-
864	BF₄^-	tetrafluoroboron anion	bf4-
865	ClFO₃	Perchloryl fluoride	clfo3
866	SO₂F₂	Sulfuryl fluoride	so2f2
867	SO₂Cl₂	Sulfuryl chloride	so2cl2
868	F₃NO	Nitrogen trifluoride oxide	f3no
869	F₃PO	Phosphoryl fluoride	pf3o
870	Cl₃PO	Phosphoryl chloride	pcl3o
871	CF₄	Carbon tetrafluoride	cf4
872	SiF₄	Silicon tetrafluoride	sif4
873	CFCl₃	Trichloromonofluoromethane	cfcl3
874	CCl₄⁺	Carbon tetrachloride cation	ccl4+
875	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
876	SiCl₄	Silane, tetrachloro-	sicl4
877	CF₃I	trifluoroiodomethane	cf3i
878	CBrCl₃	Methane, bromotrichloro-	cbrcl3
879	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
880	GeCl₄	Germanium Tetrachloride	gecl4
881	CCl₃I	trichloroiodomethane	ccl3i
882	CFClBrI	fluorochlorobromoiodomethane	cfclbri
883	CF₂I₂	difluorodiiodomethane	cf2i2
884	CCl₂I₂	dichlorodiiodomethane	ccl2i2
885	CBr₃I	tribromoiododmethane	cbr3i
886	CI₄	tetraiodomethane	ci4
887	SiI₄	silicon tetraiodide	sii4
888	C₂HF₃	Trifluoroethylene	c2hf3
889	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
890	CHClCCl₂	Trichloroethylene	chclccl2
891	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
892	HClO₄	perchloric acid	hclo4
893	HSO₃F	Fluorosulfonic acid	hso3f
894	CF₃OH	trifluoromethanol	cf3oh
895	CHClCCHCl	1,3-dichloroallene	chclcchcl
896	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
897	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
898	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
899	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
900	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
901	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
902	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
903	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
904	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
905	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
906	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
907	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
908	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
909	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
910	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
911	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
912	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
913	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
914	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
915	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
916	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
917	C₄H₉F	1-fluorobutane	butaf1
918	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
919	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
920	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
921	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
922	XeF₄	Xenon tetrafluoride	xef4
923	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
924	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
925	C₆H₄	Benzyne	benzyne
926	C₆H₅	phenyl	phenyl
927	C₆H₅^-	phenyl anion	phenyl-
928	C₆H₆	2,4-Hexadiyne	hexadiyne
929	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
930	C₆H₆⁺	Benzene cation	c6h6+
931	C₆H₈	(E)-hexa-1,3,5-triene	c821078
932	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
933	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
934	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
935	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
936	C₆H₈	3-Methylenecyclopentene	c930267
937	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
938	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
939	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
940	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
941	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
942	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
943	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
944	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
945	C₆H₁₀	1-Hexyne	hexyne1
946	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
947	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
948	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
949	C₆H₁₀	2-Hexyne	c764352
950	C₆H₁₀	cyclohexene	cyclohexene
951	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
952	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
953	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
954	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
955	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
956	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
957	C₆H₁₂	(E)-2-Hexene	e2hexene
958	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
959	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
960	C₆H₁₂	(Z)-hex-2-ene	z2hexene
961	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
962	C₆H₁₂	3-methylenepentane	c760214
963	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
964	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
965	C₆H₁₂	Cyclohexane	cyclohexane
966	C₆H₁₂	Cyclopentane, methyl-	c96377
967	C₆H₁₂	Ethylcyclobutane	c4806615
968	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
969	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
970	C₆H₁₄	Hexane	hexane
971	C₆H₁₄	Pentane, 2-methyl-	penta2
972	C₆H₁₄	Pentane, 3-methyl-	penta3
973	C₄N₂	2-Butynedinitrile	c4n2
974	C₂H₂N₄	sym-tetrazine	ttz
975	C₃H₃N₃	1,3,5-Triazine	triazine135
976	CH₃N₅	5-Aminotetrazole	c4418615
977	C₄H₄N₂	1,3-Diazine	diazine13
978	C₄H₄N₂	Pyrazine	pyrazine
979	C₄H₄N₂	Pyridazine	pyridazine
980	C₄H₄N₂	Succinonitrile	c110612
981	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
982	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
983	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
984	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
985	C₅H₅N	E-2,4-pentadienenitrile	bdcn
986	C₅H₅N	Pyridine	pyridine
987	B₃N₃H₆	borazine	borazine
988	C₆H₆	Fulvene	fulvene
989	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
990	C₅H₇N	(E)-2-Pentenenitrile	c26294984
991	C₅H₇N	(E)-3-Pentenenitrile	c16529661
992	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
993	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
994	C₅H₇N	Cyclobutanecarbonitrile	c4426113
995	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
996	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
997	C₅H₉N	Pentanenitrile	c110598
998	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
999	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1000	C₅H₁₁N	Cyclopentanamine	cypentam
1001	C₅H₁₁N	Piperidine	piper
1002	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1003	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1004	Li₂CO₃	Lithium Carbonate	li2co3
1005	Na₂CO₃	Sodium Carbonate	na2co3
1006	C₂O₄^--	oxalate anion	c2o4
1007	C₂H₃NO₃	Oxamic acid	oxamic
1008	C₄H₄O₂	2(5H)-Furanone	furanone
1009	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1010	C₂H₄N₂O₂	Oxalamide	oxalamide
1011	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1012	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1013	C₄H₅NO	3-Methylisoxazole	isox3m
1014	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1015	C₄H₅NS	4-Methylthiazole	c693958
1016	C₅H₆O	2-methylfuran	furan2m
1017	C₅H₆O	3-Methylfuran	furan3m
1018	C₅H₆S	Thiophene, 2-methyl-	c554143
1019	C₅H₆S	Thiophene, 3-methyl-	c616444
1020	C₄H₆O₂	2,3-Butanedione	c431038
1021	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1022	C₄H₆O₂	Crotonic Acid	crot
1023	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1024	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1025	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1026	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1027	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1028	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1029	C₄H₆OS	Vinyl sulfoxide	c1115157
1030	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1031	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1032	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1033	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1034	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1035	C₄H₇NO	2-Pyrrolidinone	c616455
1036	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1037	C₄H₇NO	Methacrylamide	c79390
1038	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1039	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1040	C₃H₇ONO	Propyl nitrite	prono
1041	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1042	CH₃CH(NH₂)COOH	Alanine	alanine
1043	CH₃NHCH₂COOH	Sarcosine	sarcosine
1044	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1045	NH₂COOC₂H₅	Urethane	urethane
1046	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1047	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1048	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1049	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1050	C₄H₈O₂	1,3-Dioxane	dioxan13
1051	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1052	C₄H₈O₂	1,4-Dioxane	dioxan14
1053	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1054	C₄H₈OS	s-Ethyl thioacetate	c625605
1055	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1056	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1057	C₄H₉NO	Butanamide	c541355
1058	C₄H₉NO	Propanamide, 2-methyl-	c563837
1059	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1060	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1061	C₅H₁₀O	2-Pentanone	mpk
1062	C₅H₁₀O	Cyclopentanol	c96413
1063	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1064	C₅H₁₀O	Pentanal	pal
1065	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1066	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1067	C₅H₁₀S	Cyclopentanethiol	c1679078
1068	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1069	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1070	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1071	C₄H₁₀O₂	1,3-Butanediol	budiol13
1072	C₄H₁₀O₂	1,4-Butanediol	budiol14
1073	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1074	C₄H₁₀OS	Diethyl sulfoxide	c70291
1075	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1076	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1077	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1078	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1079	C₅H₁₂O	1-Pentanol	pentanol1
1080	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1081	C₅H₁₂O	2-Pentanol	peol2
1082	C₅H₁₂O	3-Pentanol	pentan3ol
1083	C₅H₁₂O	Butane, 1-methoxy-	meobu
1084	C₅H₁₂O	Propane, 1-ethoxy-	proet
1085	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1086	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1087	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1088	C₅H₁₂S	1-Pentanethiol	c110667
1089	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1090	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1091	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1092	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1093	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1094	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1095	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1096	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1097	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1098	B₂F₄	Diboron tetrafluoride	b2f4
1099	C₂F₄	Tetrafluoroethylene	c2f4
1100	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1101	C₂FCl₃	fluorotrichloroethene	c2fcl3
1102	C₂Cl₄	Tetrachloroethylene	c2cl4
1103	AsF₅	Arsenic pentafluoride	asf5
1104	PCl₅	Phosphorus pentachloride	pcl5
1105	SF₅	Sulfur pentafluoride	sf5
1106	SbCl₅	Antimony pentachloride	sbcl5
1107	BrF₅	bromine pentafluoride	brf5
1108	ClF₅	chlorinepentafluoride	clf5
1109	IF₅	pentafluoroiodine	if5
1110	CF₃CHO	trifluoroacetaldehyde	cf3cho
1111	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1112	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1113	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1114	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1115	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1116	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1117	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1118	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1119	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1120	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1121	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1122	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1123	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1124	C₆H₅CH₂	benzyl radical	benzyl
1125	C₆H₅CH₃	toluene	toluene
1126	C₇H₈	cycloheptatriene	cht
1127	C₇H₈	Norbornadiene	norbor
1128	C₇H₈	Quadricyclane	qucy
1129	C₇H₁₂	Norbornane	nor
1130	C₇H₁₄	cycloheptane	c7h14
1131	C₇H₁₆	2-methylhexane	2mhex
1132	C₇H₁₆	3-methylhexane	hex3m
1133	C₇H₁₆	heptane	heptane
1134	C₆H₇N	2-Methylpyridine	mp
1135	C₆H₅NH₂	aniline	aniline
1136	C₆H₁₃N	2-Methylpiperidine	pip2m
1137	C₆H₁₃N	cyclohexanamine	cham
1138	C₆H₁₅N	triethylamine	tea
1139	N₂O₅	Dinitrogen pentoxide	n2o5
1140	C₄H₂O₃	Maleic Anhydride	malan
1141	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1142	C₆H₅O	phenoxy radical	phenoxy
1143	C₅H₅NO	2(1H)-Pyridinone	c72762006
1144	C₅H₅NO	2(3H)-Pyridinone	c9000048
1145	C₅H₅NO	2(5H)-Pyridinone	c9000037
1146	C₅H₅NO	2-Pyridinol	c109104
1147	C₅H₅NO	3(2H)-Pyridinone	c9000004
1148	C₅H₅NO	3(4H)-Pyridinone	c9000026
1149	C₅H₅NO	3(6H)-Pyridinone	c9000015
1150	C₅H₅NO	3-Pyridinol	c109002
1151	C₅H₅NO	4(1H)-Pryidinone	c9000060
1152	C₅H₅NO	4(3H)-Pryidinone	c9000059
1153	C₅H₅NO	4-Pyridinol	c626642
1154	C₆H₅OH	phenol	phenol
1155	C₆H₆O	2,4-Cyclohexadienone	c24599573
1156	C₆H₅SH	Benzenethiol	phsh
1157	C₄H₈O₂S	Sulfolane	sulfolane
1158	CH(C₂H₃)₃	trivinyl methane	tvm
1159	C₆H₁₀O	cyclohexanone	chexo
1160	C₆H₁₂O	hexanal	c6h12o
1161	C₃H₇OC₃H₇	di-n-propyl ether	propr
1162	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1163	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1164	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1165	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1166	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1167	C₆H₅F	Fluorobenzene	bzf
1168	C₆H₅Cl	chlorobenzene	bzcl
1169	C₆H₅Br	bromobenzene	bzbr
1170	C₆H₅CCH	phenylacetylene	phac
1171	C₈H₆	benzocyclobutadiene	bcbd
1172	C₈H₆	Pentalene	pentalene
1173	C₆H₅CHCH₂	Styrene	styrene
1174	C₈H₈	cyclooctatetraene	cot
1175	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1176	CH₃C₆H₄CH₃	meta-xylene	mxylene
1177	CH₃C₆H₄CH₃	paraxylene	pxylene
1178	C₈H₁₈	Octane	c8h18
1179	C₆H₅CN	phenyl cyanide	phcn
1180	C₄O₄^--	squarate dianion	c4o4--
1181	S₈	Octasulfur	s8
1182	C₆H₄O₂	parabenzoquinone	pbq
1183	C₄H₄N₂O₂	Uracil	uracil
1184	C₆H₅OCH₃	Anisole	anisole
1185	C₆H₁₂O₂	Methyl pivalate	c598981
1186	C₆H₁₂O₂	Hexanoic acid	hexa
1187	C₄F₄	tetrafluorcyclobutadiene	c4f4
1188	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1189	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1190	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1191	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1192	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1193	C₂F₆	hexafluoroethane	c2f6
1194	IF₇	Iodine heptafluoride	if7
1195	C₆H₄F₂	metadifluorobenzene	mdfb
1196	C₆H₄F₂	orthodifluorobenzene	odfb
1197	C₉H₈	Indene	indene
1198	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1199	C₉H₁₂	n-propyl benzene	prbz
1200	C₅H₄N₄	purine	purine
1201	C₈H₇N	Indole	indole
1202	C₆H₅NO₂	Nitrobenzene	c6h5no2
1203	C₆H₅COOH	benzoic acid	benzo
1204	CH₃COC₆H₅	acetophenone	acph
1205	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1206	C₁₀H₁₆	adamantane	adamantane
1207	C₆N₄	Tetracyanoethylene	tcne
1208	C₆N₄^-	tetracyanoethylene anion	tcne-
1209	C₄F₆	perfluorobutadiene	c4f6
1210	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1211	C₃F₈	perfluoropropane	c3f8
1212	Fe(CO)₅	Iron pentacarbonyl	ipc
1213	Fe(C₅H₅)₂	ferrocene	fecp2
1214	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1215	C₁₂H₈	Acenaphthylene	acenaph
1216	C₁₂H₁₀	biphenyl	biphenyl
1217	C₁₂H₁₀	Heptalene	heptalene
1218	C₆F₆	hexafluorobenzene	c6f6
1219	C₁₄H₁₀	Anthracene	anth
1220	C₁₄H₁₀	Phenanthrene	phenanthrene
1221	C₁₆H₁₀	Pyrene	pyrene
1222	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