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

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

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He⁺	Helium atom cation	²S	K_h
7	HeH⁺	Helium hydride cation	¹Σ	C_∞v
8	Li	Lithium atom	²S	K_h
9	Li^-	Lithium atom anion	¹S	K_h
10	LiH	Lithium Hydride	¹Σ	C_∞v
11	LiH⁺	lithium hydride cation	²Σ	C_∞v
12	KH	Potassium hydride	¹Σ	C_∞v
13	Be	Beryllium atom	¹S	K_h
14	Mg	Magnesium atom	¹S	K_h
15	BeH	beryllium monohydride	²Σ	C_∞v
16	MgH	magnesium monohydride	²Σ	C_∞v
17	TiH	Titanium monohydride	⁴Φ	C_∞v
18	ZnH⁺	Zinc, protonated
19	BeH₂⁺	Beryllium dihydride cation
20	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
21	B	Boron atom	²P	K_h
22	Al	Aluminum atom	²P	K_h
23	Al^-	Aluminum atom anion	³P	K_h
24	Al⁺	Aluminum atom cation	¹S	K_h
25	Sc	Scandium atom	²D	K_h
26	Sc⁺	Scandium cation	³D	K_h
27	Ga	Gallium atom	²P
28	Ga^-	Gallium atom anion	³P	O_h
29	Ga⁺	Gallium atom cation	¹S
30	BH	Boron monohydride	¹Σ	C_∞v
31	BH	Boron monohydride	³Π	C_∞v
32	ScH	Scandium monohydride	¹Σ	C_∞v
33	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
34	GaH	Gallium monohydride	¹Σ	C_∞v
35	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
36	BH₃⁺	boron trihydride cation	²B₂	C_2v
37	BH₃⁺	boron trihydride cation		C_2v
38	AlH₃	aluminum trihydride	¹A₁^'	D_3h
39	AlH₃^-	aluminum trihydride anion		C_3v
40	ScH₃	Scandium trihydride	¹A₁^'	D_3h
41	ScH₃	Scandium trihydride	¹A₁	C_3v
42	BH₄	borohydride	²B₂	C_2v
43	BH₄^-	borohydride anion	¹A₁	T_d
44	C	Carbon atom	³P₀	K_h
45	C^-	Carbon atom anion	²D	K_h
46	Si	Silicon atom	³P	K_h
47	Si	Silicon atom	¹S	K_h
48	Si^-	Silicon atom anion	⁴S	K_h
49	Ge	Germanium atom	³P	K_h
50	Ge^-	Germanium anion	⁴S	K_h
51	Ge⁺	Germanium cation	²P	K_h
52	Sn	Tin atom
53	Sn⁺	Tin cation
54	CH	Methylidyne	²Π_1/2	C_∞v
55	SiH	Silylidyne	²Π	C_∞v
56	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
57	GeH	germylidene	²Π	C_∞v
58	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
59	CH₂	Methylene	³B₁	C_2v
60	CH₂	Methylene	³Σ_G	D_∞h
61	CH₂	Methylene	¹A₁	C_2v
62	CH₂^-	methylene anion	²B₁	C_2v
63	CH₂⁺	methylene cation	²A₁	C_2v
64	CH₂⁺	methylene cation	²Π	D_∞h
65	GeH₂	germylene	¹A₁	C_2v
66	CH₃	Methyl radical	²A₁	D_3h
67	CH₃^-	methyl anion	¹A₁	C_3v
68	CH₃⁺	methyl cation	¹A₁^'	D_3h
69	SiH₃	Silyl radical	²A₁	C_3v
70	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
71	GeH₃	Germyl radical	²A₁	C_3v
72	GeH₃⁺	germyl cation	¹A₁^'	D_3h
73	CH₄	Methane	¹A₁	T_d
74	CH₄^-	Methane anion	²A₁	T_d
75	CH₄^-	Methane anion	²A₁	C_3v
76	SiH₂D₂	silane-d2
77	SiH₄	Silane	¹A₁	T_d
78	GeH₄	Germane	¹A₁	T_d
79	SnH₄	Stannane
80	SiH₅⁺	Silane, protonated
81	N	Nitrogen atom	⁴S	K_h
82	P	Phosphorus atom	⁴S	K_h
83	V	Vanadium atom	⁴F	K_h
84	V⁺	Vanadium atom cation	⁵D	K_h
85	As	Arsenic atomic	⁴S	K_h
86	As^-	Arsenic anion	³P	K_h
87	As⁺	Arsenic cation	³P	K_h
88	Sb	Antimony atom
89	PH	phosphorus monohydride	³Σ^-	C_∞v
90	AsH	Arsenic monohydride	³Σ	C_∞v
91	SbH	Antimony monohydride
92	NH₂	Amino radical	²B₁	C_2v
93	NH₂⁺	Amino cation	³B₁	C_2v
94	NH₂⁺	Amino cation	¹A₁	C_2v
95	NH₃	Ammonia	¹A₁	C_3v
96	NH₃^-	Ammonia anion	²A₁	C_3v
97	NH₃⁺	ammonia cation	²A₂^"	D_3h
98	PH₃	Phosphine	¹A₁	C_3v
99	PH₃⁺	Phosphine cation	²A₁	C_3v
100	AsH₃	Arsine	¹A₁	C_3v
101	AsH₃⁺	Arsine cation	²A₁	C_3v
102	SbH₃	Stibine
103	AsH₄⁺	Arsonium
104	NH₄	Ammonium radical
105	NH₄⁺	ammonium cation	¹A₁	T_d
106	PH₄	Phosphoranyl radical
107	PH₄⁺	phosphonium cation
108	O	Oxygen atom	³S	K_h
109	S	Sulfur atom	³P	K_h
110	S	Sulfur atom
111	S^-	Sulfur atom anion	²P	K_h
112	S⁺	Sulfur atom cation	⁴S	K_h
113	Se	Selenium atom	³P	K_h
114	Se^-	Selenium atom anion	²P	K_h
115	Se⁺	Selenium atom cation	⁴S	K_h
116	Te	Tellurium atom
117	Te⁺	Tellurium atom cation
118	OH	Hydroxyl radical	²Π	C_∞v
119	OH^-	hydroxide anion	¹Σ	C_∞v
120	OH⁺	hydoxyl cation	³Σ	C_∞v
121	HS	Mercapto radical	²Π	C_∞v
122	HS^-	mercapto anion	¹Σ	C_∞v
123	HS⁺	sulfur monohydride cation	³Σ	C_∞v
124	CrH	Chromium hydride	⁶Σ	C_∞v
125	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
126	HSe	Selenium monohydride	²Π	C_∞v
127	HSe^-	selenium monohydride anion	¹Σ	C_∞v
128	HSe⁺	selenium monohydride cation	³Σ	C_∞v
129	TeH	Telluryl radical
130	H₂O	Water	¹A₁	C_2v
131	H₂O^-	water anion	²A₁	C_2v
132	H₂O^-	water anion	²A^'	C_s
133	H₂O⁺	water cation	²B₁	C_2v
134	HDO	Water-d1	¹A₁	C_2v
135	H₂S	Hydrogen sulfide	¹A₁	C_2v
136	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
137	H₂Se	Hydrogen selenide	¹A₁	C_2v
138	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
139	H₂Te	Hydrogen Telluride
140	H₃O⁺	hydronium cation	¹A₁	C_3v
141	H₃S⁺	Sulfonium cation	¹A₁	C_3v
142	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
143	F	Fluorine atom	²P	K_h
144	F^-	Fluorine atom anion	¹S	K_h
145	F⁺	Fluorine atom cation	³S	K_h
146	F⁺	Fluorine atom cation	¹D	K_h
147	Cl	Chlorine atom	²P	K_h
148	Cl^-	Chlorine atom anion	¹S	K_h
149	Cl⁺	Chlorine atom cation	³P	K_h
150	Cl⁺	Chlorine atom cation	¹D	K_h
151	Br	Bromine atom	²P	K_h
152	Br^-	Bromine atom anion	¹S	K_h
153	Br⁺	Bromine atom cation	³P	K_h
154	I^-	Iodine atom anion	¹S	K_h
155	I⁺	Iodine atom cation	³P	K_h
156	HF	Hydrogen fluoride	¹Σ	C_∞v
157	HF^-	hydrogen fluoride anion	²Σ	C_∞v
158	HF⁺	hydrogen fluoride cation	²Π	C_∞v
159	HCl	Hydrogen chloride	¹Σ	C_∞v
160	HCl^-	hydrogen chloride anion	²Σ	C_∞v
161	HCl⁺	hydrogen chloride cation	²Π	C_∞v
162	HBr	hydrogen bromide	¹Σ	C_∞v
163	HBr^-	hydrogen bromide anion	²Σ	C_∞v
164	HBr⁺	hydrogen bromide cation	²Π	C_∞v
165	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
166	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
167	Ne	Neon atom	¹S	K_h
168	Kr	Krypton atom	¹S	K_h
169	Kr⁺	Krypton cation	²P	K_h
170	Xe	Xenon atom	¹S	K_h
171	HeLi⁺	Helium Lithium cation
172	NeH	neon hydrogen	²Σ	C_∞v
173	ArH⁺	Argon hydride cation	¹Σ	C_∞v
174	KrH⁺	Protonated Krypton	¹Σ	C_∞v
175	XeH⁺	Xenon, protonated	¹Σ	C_∞v
176	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
177	NaLi	lithium sodium	¹Σ	C_∞v
178	Na₂	Sodium diatomic	¹Σ_g	D_∞h
179	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
180	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
181	NaK⁺	Sodium Potassium diatomic cation		1
182	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
183	BeMg	Beryllium Magnesium	¹Σ	C_∞v
184	LiB	Lithium boride	³Π	C_∞v
185	LiAl	Lithium Aluminum
186	NaAl	Sodium aluminum	¹Σ	C_∞v
187	BeB	Beryllium monoboride	²Π	C_∞v
188	B₂	Boron diatomic	³Σ_g	D_∞h
189	B₂	Boron diatomic	¹Σ_g	D_∞h
190	B₂	Boron diatomic	⁵Σ_u	D_∞h
191	B₂⁺	Boron diatomic cation	²Π	D_∞h
192	BAl	Boron Aluminum	³Σ	C_∞v
193	BGa	Boron Gallium	³Σ	C_∞v
194	AlGa	Aluminum Gallium	³Σ	C_∞v
195	AlGa	Aluminum Gallium	¹Σ	C_∞v
196	Ga₂	Gallium diatomic	³P_iu
197	HBBH	Diborane(2)	³Σ_G	D_∞h
198	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
199	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
200	B₂H₆	Diborane	¹A_g	D_2h
201	B₂H₆⁺	Diborane cation
202	Al₂H₆	dialane	¹A_G	D_2h
203	Ga₂H₆	digallane	¹A_G	D_2h
204	BeC	Beryllium Carbide	³Σ^-	C_∞v
205	BeC	Beryllium Carbide
206	CaC	Calcium monocarbide
207	AlC	Aluminum carbide	⁴Σ	C_∞v
208	BSi	Boron silicide	⁴Σ	C_∞v
209	BSi	Boron silicide	²Σ	C_∞v
210	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
211	C₂	Carbon diatomic	³Σ_g^-
212	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
213	SiC	silicon monocarbide	³Σ	C_∞v
214	SiC	silicon monocarbide	¹Σ	C_∞v
215	GeC	Germanium monocarbide	¹Σ	C_∞v
216	SiGe	Silicon Germanium
217	C₂H	Ethynyl radical	²Σ	C_∞v
218	C₂H^-	Ethynyl anion	¹Σ	C_∞v
219	C₂H₂	Acetylene	¹Σ_g	D_∞h
220	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
221	C₂H₂⁺	acetylene cation
222	H₂CC^-	vinylidene anion
223	HCCH^-	acetylene anion
224	HCCH^-	acetylene anion
225	Si₂H₂	disilyne
226	Si₂H₂	disilyne
227	Si₂H₂	disilyne
228	Si₂H₂	disilyne
229	CH₃Li	methyl lithium	¹A₁	C_3v
230	CH₂BH	methyleneborane	¹A₁	C_2v
231	C₂H₃	vinyl	²A^'	C_s
232	C₂H₃^-	vinyl anion	¹A^'	C_s
233	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
234	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
235	C₂H₄	Ethylene	¹A_g	D_2h
236	C₂H₄^-	Ethylene anion	²A_g	C_2h
237	C₂H₄⁺	Ethylene cation	²B₃	D₂
238	Si₂H₄	Disilene
239	Si₂H₄	Disilene
240	Si₂H₄	Disilene
241	CH₃BH₂	methylborane	¹A^'	C_s
242	C₂H₅	Ethyl radical	²A^'	C_s
243	C₂H₅^-	Ethyl anion	¹A^'	C_s
244	C₂H₆	Ethane	¹A_1g	D_3d
245	C₂H₆⁺	ethane cation	²A_g	C_i
246	Si₂H₆	disilane	¹E_u	D_3d
247	LiN	Lithium Nitride	³Σ	C_∞v
248	LiP	Lithium monophosphide
249	LiP	Lithium monophosphide
250	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
251	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
252	MgN	Magnesium Nitride
253	MgN	Magnesium Nitride
254	BP	Boron monophosphide	³Π	C_∞v
255	BP	Boron monophosphide	¹Σ	C_∞v
256	AlP	Aluminum monophosphide	³Σ	C_∞v
257	AlP	Aluminum monophosphide	³Π	C_∞v
258	AlP	Aluminum monophosphide	¹Σ	C_∞v
259	GaP	Gallium monophosphide	³Σ	C_∞v
260	GaP	Gallium monophosphide	¹Σ	C_∞v
261	GaAs	Gallium arsenide	³Π
262	GaAs	Gallium arsenide	¹Σ
263	BN	boron nitride	³Π	C_∞v
264	BN	boron nitride	¹Σ	C_∞v
265	CN	Cyano radical	²Σ	C_∞v
266	CN^-	cyanide anion	¹Σ	C_∞v
267	SiP	Silicon monophosphide	²Π	C_∞v
268	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
269	N₂	Nitrogen diatomic
270	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
271	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
272	PN	Phosphorus mononitride	¹Σ	C_∞v
273	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
274	HCN	Hydrogen cyanide	¹Σ	C_∞v
275	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
276	HNC⁺	hydrogen isocyanide cation
277	HCP⁺	Phosphaethyne cation
278	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
279	LiNH₂	lithium amide
280	HBNH	Boranimine	¹Σ	C_∞v
281	H₂NN	Isodiazene
282	N₂H₂	(E)-diazene	¹A_g	C_2h
283	N₂H₂	(Z)-Diazene	¹A₁	C_2v
284	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
285	CH₂NH	Methanimine	¹A^'	C_s
286	CH₂NH⁺	Methanimine cation
287	CHNH₂	aminomethylene
288	CHNH₂⁺	Aminocarbene cation
289	CH₂PH	Phosphaethene	¹A^'	C_s
290	BH₂NH₂	Boranamine
291	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
292	N₂H₄	Hydrazine	¹A	C₂
293	N₂H₄⁺	hydrazine cation	²A_G	C_2h
294	CH₃NH₂	methyl amine	¹A^'	C_s
295	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
296	SiH₃NH₂	Silane, amino
297	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
298	BH₃PH₃	borane phosphine
299	BH₃NH₃	borane ammonia	¹A₁	C_3v
300	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
301	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
302	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
303	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
304	N₂H₇⁺	ammonia ammonium dimer
305	LiO	lithium oxide	²Σ	C_∞v
306	LiS	Lithium monosulfide	²Π	C_∞v
307	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
308	NaO	sodium monoxide	²Σ	C_∞v
309	KO⁺	Potassium monoxide cation	³Σ	C_∞v
310	NaS	Sodium sulfide	²Π	C_∞v
311	LiSe	Lithium monoselenide
312	CaO	Calcium monoxide	¹Σ	C_∞v
313	CaS	Calcium sulfide	¹Σ	C_∞v
314	BO	boron monoxide	²Σ	C_∞v
315	ScO	Scandium monoxide	²Σ	C_∞v
316	GaO	Gallium monoxide	²Σ	C_∞v
317	GaS	Gallium monosulfide
318	CO	Carbon monoxide	¹Σ	C_∞v
319	CO^-	carbon monoxide anion	²Π	C_∞v
320	CO⁺	carbon monoxide cation	²Σ	C_∞v
321	SiO	Silicon monoxide	¹Σ	C_∞v
322	SiS	silicon monosulfide	¹Σ	C_∞v
323	TiO	Titanium monoxide	³Δ	C_∞v
324	CSe	Carbon monoselenide	¹Σ	C_∞v
325	GeO	Germanium monoxide	¹Σ	C_∞v
326	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
327	GeS	Germanium monosulfide	¹Σ	C_∞v
328	SiSe	Silicon Monoselenide
329	SiSe⁺	Silicon Monoselenide cation
330	GeSe	Germanium monoselenide
331	NO	Nitric oxide	²Π	C_∞v
332	NO^-	nitric oxide anion	³Σ	C_∞v
333	NO⁺	nitric oxide cation	¹Σ	C_∞v
334	NS	Mononitrogen monosulfide	²Π	C_∞v
335	PO	Phosphorus monoxide	²Π	C_∞v
336	PS	phosphorus sulfide	²Σ	C_∞v
337	VO	Vanadium monoxide	⁴Σ^-
338	NSe	Nitrogen monoselenide	²Π	C_∞v
339	AsS	Arsenic monosulfide	²Π	C_∞v
340	PSe	Phosphorus monoselenide	²Π	C_∞v
341	AsSe	Arsenic monoselenide	²Π	C_∞v
342	O₂	Oxygen diatomic	³Σ_g	D_∞h
343	O₂^-	oxygen diatomic anion	²Π	D_∞h
344	O₂^--	dioxygen dianion
345	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
346	SO	Sulfur monoxide	³Σ	C_∞v
347	SO	Sulfur monoxide	¹Σ	C_∞v
348	SO⁺	sulfur monoxide cation	²Π	C_∞v
349	S₂	Sulfur diatomic	³Σ_g	D_∞h
350	SeO	Selenium monoxide	³Σ	C_∞v
351	TeO	Tellurium monoxide
352	Se₂	Selenium diatomic	³Σ_g	D_∞h
353	Te₂	Tellurium diatomic
354	LiOH	lithium hydroxide	¹Σ	C_∞v
355	KOH	Potassium hydroxide	¹Σ	C_∞v
356	BeOH	beryllium monohydroxide	²A^'	C_s
357	BeOH	beryllium monohydroxide	²Σ	C_∞v
358	HBO	Boron hydride oxide	¹Σ	C_∞v
359	HBS	hydrogen boron sulfide	¹Σ	C_∞v
360	COH	Hydroxymethylidyne
361	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
362	HCO	Formyl radical	²A^'	C_s
363	HCO^-	formyl anion	¹A^'	C_s
364	HCO⁺	Formyl cation	¹Σ	C_∞v
365	HNO	Nitrosyl hydride	¹A^'	C_s
366	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
367	NOH	Hydroxyimidogen	³A^"	C_s
368	NOH⁺	O-protonated nitric oxide	²A^'	C_s
369	HO₂	Hydroperoxy radical	²A^"	C_s
370	HO₂⁺	Hydroperoxy cation	³A^"	C_s
371	HSO⁺	Sulfur Monoxide, S-protonated
372	SOH	Sulfur Hydroxide
373	SOH⁺	Sulfur Monoxide, protonated
374	H₂CO	Formaldehyde	¹A₁	C_2v
375	H₂CO^-	formaldehyde anion	²A^'	C_s
376	H₂CO^-	formaldehyde anion
377	H₂CO⁺	formaldehyde cation	²B₂	C_2v
378	H₂CS	Thioformaldehyde	¹A₁	C_2v
379	H₂CS^-	thioformaldehyde anion
380	H₂CS^-	thioformaldehyde anion
381	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
382	H₂CSe	Selenoformaldehyde
383	H₂NO	nitroxide	²B₁	C_2v
384	H₂NO	nitroxide	²A^'	C_s
385	H₂O₂	Hydrogen peroxide	¹A	C₂
386	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
387	H₂OO	water oxide
388	HOSH	hydrogen thioperoxide
389	H₂S₂	Disulfane	¹A	C₂
390	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
391	H₂Se₂	hydrogen diselenide
392	CH₂OH	Hydroxymethyl radical	²A	C₁
393	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
394	CH₃O^-	methoxy anion	¹A₁	C_3v
395	CH₃O⁺	Methoxy cation	³A₁	C_3v
396	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
397	NH₂OH	hydroxylamine	¹A^'	C_s
398	NH₂OH⁺	Hydroxylamine cation
399	NH₂SH	Thiohydroxylamine
400	NH₂SH	Thiohydroxylamine
401	NH₃S	sulfidoazane
402	CH₃OH	Methyl alcohol	¹A^'	C_s
403	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
404	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
405	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
406	CH₃SH	Methanethiol	¹A^'	C_s
407	CH₃SH⁺	Methanethiol cation	²A^"	C_s
408	SiH₃OH	silanol
409	NH₂OH₂⁺	protonated hydroxylamine
410	NH₃OH⁺	N-protonated hydroxylamine
411	H₂OH₂O	water dimer	¹A^'	C_s
412	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
413	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
414	LiF	lithium fluoride	¹Σ	C_∞v
415	LiCl	lithium chloride	¹Σ	C_∞v
416	NaF	sodium fluoride	¹Σ	C_∞v
417	NaF⁺	sodium fluoride cation	²Σ	C_∞v
418	NaCl	Sodium Chloride	¹Σ	C_∞v
419	LiBr	Lithium Bromide	¹Σ	C_∞v
420	LiI	Lithium Iodide
421	NaI	Sodium Iodide
422	LiF⁺	lithium fluoride cation	²Π	C_∞v
423	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
424	TiCl	Titanium Monochloride	⁴Σ	C_∞v
425	ZnF	Zinc monofluoride	²Σ	C_∞v
426	CaBr	Calcium monobromide
427	BF	Boron monofluoride	¹Σ	C_∞v
428	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
429	AlCl	Aluminum monochloride	¹Σ	C_∞v
430	ScF	Scandium monofluoride	¹Σ	C_∞v
431	GaF	Gallium monofluoride	¹Σ	C_∞v
432	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
433	AlBr	Aluminum monobromide
434	GaCl	Gallium monochloride	¹Σ_G	C_∞v
435	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
436	AlI	Aluminum monoiodide
437	GaBr	Gallium monobromide
438	CF	Fluoromethylidyne	²Π	C_∞v
439	SiF	silicon monofluoride	²Π	C_∞v
440	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
441	SiCl	Clorosilylidyne	²Π	C_∞v
442	CBr	Carbon monobromide	²Π	C_∞v
443	GeF	Germanium monofluoride	²Π	C_∞v
444	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
445	GeCl	Germanium monochloride	²Π	C_∞v
446	GeCl⁺	Germanium monochloride cation
447	SiBr	Silicon monobromide	²Π	C_∞v
448	SiBr⁺	Silicon monobromide cation
449	NCl	nitrogen monochloride	³Σ	C_∞v
450	AsF	Arsenic monofluoride	³Σ	C_∞v
451	AsCl	Arsenic monochloride	³Σ	C_∞v
452	PBr	Phosphorus monobromide
453	FO	Oxygen monofluoride	²Π	C_∞v
454	ClO	Monochlorine monoxide	²Π	C_∞v
455	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
456	SF	Monosulfur monofluoride	²Π	C_∞v
457	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
458	SCl	sulfur monochloride	²Π	C_∞v
459	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
460	BrO	Bromine monoxide	²Π	C_∞v
461	BrO⁺	Bromine monoxide cation
462	SeF	Selenium monofluoride	²Π	C_∞v
463	SBr	Sulfur monobromide radical
464	SBr⁺	Sulfur monobromide cation
465	SeCl	Selenium monochloride	²Π	C_∞v
466	IO	Iodine monoxide
467	SeBr	Selenium monobromide
468	BrCl	Bromine monochloride	¹Σ	C_∞v
469	F₂	Fluorine diatomic	¹Σ_g	D_∞h
470	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
471	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
472	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
473	ClF⁺	clorine monofluoride cation	²Π	C_∞v
474	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
475	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
476	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
477	BrF	Bromine monofluoride	¹Σ	C_∞v
478	Br₂	Bromine diatomic	¹Σ_g	D_∞h
479	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
480	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
481	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
482	HCF	Fluoromethylene	¹A^'	C_s
483	HCF	Fluoromethylene	³A^"	C_s
484	HSiF	fluorosilylene
485	HSiCl	Chlorosilylene
486	HSiBr	monobromosilylene
487	HOF	Hypofluorous acid	¹A^'	C_s
488	HOCl	hypochlorous acid	¹A^'	C_s
489	HOCl⁺	hypochlorous acid cation
490	HOBr	Hypobromous acid	¹A^'	C_s
491	HOI	Hypoiodous acid
492	F₂H⁺	Fluorine, protonated	¹A^'	C_s
493	ClFH⁺	Chlorine fluoride, F-protonated
494	FClH⁺	Chlorine fluoride, Cl-protonated
495	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
496	CH₂Br	bromomethyl radical
497	CH₂F	fluoromethyl radical	²A	C_s
498	CH₂F⁺	fluoromethyl cation
499	CH₂Cl⁺	chloromethyl cation
500	CH₂Cl	chloromethyl radical	²A^'	C_s
501	CH₂Cl	chloromethyl radical	²B₁	C_2v
502	NH₂Cl	chloramine	¹A^'	C_s
503	CH₃F⁺	methyl fluoride cation
504	CD₃F	methylfluoride-d3	¹A₁	C_3v
505	CH₃F	Methyl fluoride	¹A₁	C_3v
506	CH₃Cl	Methyl chloride	¹A₁	C_3v
507	CH₃Cl⁺	Methyl chloride cation
508	SiH₃F	monofluorosilane	¹A₁	C_3v
509	SiH₃Cl	chlorosilane	¹A₁	C₁
510	CH₃Br	methyl bromide	¹A₁	C_3v
511	GeH₃F	monofluorogermane
512	GeH₃Cl	monochlorogermane
513	SiH₃Br	bromosilane	¹A₁	C_3v
514	SiH₃I	Silyl Iodide
515	NH₃Cl⁺	protonated monochloroammonia
516	CH₃ClH⁺	methyl chloride, protonated
517	NH₄Cl	Ammonium chloride
518	LiNe⁺	Lithium Neon cation
519	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
520	Ar₂	Argon diatomic	¹S_g	D_∞h
521	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
522	Li₃	Lithium trimer	²B₂	C_2v
523	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
524	C₃	carbon trimer	¹Σ_g	D_∞h
525	C₃	carbon trimer	¹A₁	C_2v
526	SiC₂	Silicon dicarbide
527	C₃H₃	cyclopropenyl radical	²A^'	C_s
528	C₃H₄	cyclopropene	¹A₁	C_2v
529	CH₂CCH₂	allene	¹A₁	D_2d
530	CH₃CCH	propyne	¹A^'	C_3v
531	C₃H₅	Allyl radical	²A₂	C_2v
532	C₃H₅	Allyl radical	²A^"	C_s
533	C₃H₆	Cyclopropane	¹A₁^'	D_3h
534	CH₂CHCH₃	Propene	¹A^'	C_s
535	C₃H₇	n-Propyl radical	²A^"	C₁
536	C₃H₇⁺	cyclopropane, protonated
537	CH₃CHCH₃	Isopropyl radical	²A	C₂
538	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
539	C₃H₈	Propane	¹A₁	C_2v
540	Si₃H₈	trisilane
541	LiCN	lithium cyanide	¹Σ	C*V LiCN
542	LiCN	lithium cyanide	¹A^'	C_s
543	LiCN	lithium cyanide	¹Σ	C*V LiNC
544	NaCN	Sodium Cyanide	¹Σ	C_∞v
545	NaCN	Sodium Cyanide	¹A	C_s
546	NaCN	Sodium Cyanide	¹Σ	C_∞v
547	KCN	Potassium cyanide	¹Σ	C_∞v
548	KCN	Potassium cyanide	¹Σ	C_∞v
549	KCN	Potassium cyanide	¹A^'	C_s
550	ZnCN	Zinc monocyanide	²Σ	C_∞v
551	ZnNC	Zinc isocyanide	²Σ	C_∞v
552	AlCN	Aluminum monocyanide
553	AlNC	Aluminum isocyanide
554	CNN	Diazocarbene
555	N₃	azide radical	²Π_g	D_∞h
556	N₃⁺	azide cation	³Σ_g	D_∞h
557	N₃⁺	azide cation	³Σ	C_∞v
558	HCCN	cyanomethylene	³A^"	C_s
559	HCCN	cyanomethylene	³Σ	C_∞v
560	HCCN	cyanomethylene
561	HN₃	hydrogen azide	¹A^'	C_s
562	HN₃⁺	Hydrazoic acid cation
563	HNCNH	diiminomethane	¹A	C₂
564	NH₂CN	cyanamide	¹A₁	C_2v
565	HNNNH⁺	1,2-Triazadienium
566	NH₂NN⁺	hydrazoic acid, protonated
567	CH₃CN	Acetonitrile	¹A₁	C_3v
568	CH₃CN^-	acetonitrile anion	²E	C_3v
569	CH₃CN^-	acetonitrile anion	²A^'	C_s
570	CHNCH₂	2H-Azirine
571	CHNHCH	1H-Azirine
572	H₂CCNH	Ethenimine
573	H₂CNCH	methyleneaminomethylene
574	HCCNH₂	Ethynamine
575	HCNCH₂⁺	2H-Azirine cation
576	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
577	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
578	NH₂CNH⁺	cyanamide, cn protonated
579	NH₃CN⁺	cyanamide, amine protonated
580	CH₂CHNH	vinylazine	²A^"	CS cis
581	CH₂CHNH	vinylazine	²A^"	CS trans
582	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
583	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
584	CH₃CH₂NH₂	Ethylamine
585	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
586	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
587	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
588	Li₂O	dilithium oxide	¹Σ_g	D_∞h
589	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
590	Li₂S	dilithium sulfide	¹A₁	C_2v
591	Na₂O	disodium monoxide	¹Σ_g	Linear
592	Na₂O	disodium monoxide	¹A₁	C_2v
593	Na₂S	Sodium sulfide
594	Na₂S	Sodium sulfide
595	LiO₂	Lithium dioxide
596	NaO₂	Sodium superoxide
597	CCO	Dicarbon monoxide	³Σ	C_∞v
598	CCO	Dicarbon monoxide	¹Π	C_∞v
599	NCO	isocyanato radical	²Π	C_∞v
600	N₂O	Nitrous oxide	¹Σ	C_∞v
601	N₂O^-	Nitrous oxide anion	²A^'	C_s
602	CO₂	Carbon dioxide	¹Σ_g	D_∞h
603	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
604	OCS	Carbonyl sulfide	¹Σ	C_∞v
605	CS₂	Carbon disulfide	¹Σ_g	D_∞h
606	CS₂^-	Carbon disulfide anion	²A₁	C_2v
607	TiO₂	Titanium dioxide	¹A₁	C_2v
608	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
609	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
610	OCSe	Carbonyl selenide	¹Σ	C_∞v
611	SCSe	Carbon sulfide selenide
612	CSe₂	Carbon diselenide	¹A₁	D_∞h
613	SCTe	Carbon sulfide Telluride
614	NO₂	Nitrogen dioxide	²A₁	C_2v
615	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
616	NSO	sulfinyl amidogen
617	SNO	Nitrogen oxide sulfide
618	O₃	Ozone	¹A₁	C_s
619	SO₂	Sulfur dioxide	¹A₁	C_2v
620	SSO	Disulfur monoxide	¹A^'	C_s
621	S₃	Sulfur trimer	¹A₁	C_2v
622	S₃	Sulfur trimer
623	S₃⁺	Sulfur trimer cation	²B₂	C_2v
624	SeO₂	Selenium dioxide	¹A₁	C_2v
625	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
626	TeO₂	Tellurium Dioxide
627	HCCO	ketenyl radical	²Π	C_∞v
628	HCCO	ketenyl radical	²A^"	C_s
629	HCNO	fulminic acid	¹Σ	C_∞v
630	HCNO	fulminic acid	¹A^'	C_s
631	HNCS	Isothiocyanic acid
632	HSCN	thiocyanic acid	¹A^'	C_s
633	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
634	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
635	HOCO	Hydrocarboxyl radical	¹A^'	cis
636	HOCO	Hydrocarboxyl radical	¹A^'	trans
637	O₃H⁺	protonated ozone	¹A^'	C_s
638	O₃H⁺	protonated ozone
639	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
640	C₂H₂O	Oxirene	¹A₁	C_2v
641	CH₂CO	Ketene	¹A₁	C_2v
642	CH₂CS	Thioketene
643	Be(OH)₂	Beryllium hydroxide
644	Be(OH)₂	Beryllium hydroxide
645	Be(OH)₂	Beryllium hydroxide
646	NH₂NO	Nitrosamide	¹A	C₁
647	H₂COO	Dioxymethyl radical	²A^'	C_s
648	H₂COO⁺	dioxymethyl cation	²A^'	C_s
649	HCOOH	Formic acid	¹A^'	C_s
650	HCOOH	Formic acid
651	HSSSH	trisulfane	¹A^'	C_s
652	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
653	BH₃CO	Borane carbonyl	¹A₁	C_3v
654	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
655	CH₂COH⁺	ketene, protonated
656	CH₂NOH	formaldoxime	¹A^'	C_s
657	CH₃NO	nitrosomethane	¹A^'	C_s
658	CHONH₂	formamide	¹A^'	Planar
659	CHONH₂	formamide	¹A	Non-Planar
660	CNOH₃	1,2-oxaziridine	¹A	C₁
661	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
662	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
663	CHSNH₂	thioformamide
664	NHCHSH	Methanimidothioic acid
665	C₂H₄O	Ethylene oxide	¹A₁	C_2v
666	C₂H₄O⁺	ethylene oxide cation
667	CH₃CHO	Acetaldehyde	¹A^'	C_s
668	CH₃CHO⁺	acetaldehyde cation
669	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
670	C₂H₄S	Thiirane	¹A₁	C_2v
671	CH₂CHSH	Ethenethiol
672	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
673	NH₂CHOH⁺	Formamide, O-protonated
674	CH₃SSH	Hydrogen methyl disulfide
675	HSCH₂SH	Methanedithiol
676	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
677	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
678	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
679	NH₂CH₂OH	aminomethanol
680	CH₃CH₂OH	Ethanol	¹A^'	C_s
681	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
682	CH₃CH₂SH	ethanethiol	¹A^'	C_s
683	CH₃CH₂SH	ethanethiol	¹A	C₁
684	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
685	CH₃SCH₃⁺	dimethyl sulfide cation
686	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
687	CuF₂	Copper difluoride	²Π_g	D_∞h
688	CNF	iso cyanogen fluoride	¹Σ	C_∞v
689	BrCN	Cyanogen bromide	¹Σ	C_∞v
690	ICN	Cyanogen iodide	¹Σ	C_∞v
691	FBO	Boron monofluoride monoxide
692	BeBr₂	Beryllium bromide
693	CaBr₂	Calcium dibromide
694	FCO	Carbonyl fluoride	²A^'	C_s
695	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
696	ClCO	carbonyl monochloride	²A^'	C_s
697	BF₂	Boron difluoride radical	²A₁	C_2v
698	FNO	Nitrosyl fluoride	¹A^'	C_s
699	ClNO	Nitrosyl chloride	¹A^'	C_s
700	FNS	Thionitrosyl fluoride	¹A^'	C_s
701	FSN	Thiazyl fluoride	¹A^'	C_s
702	OPCl	Phosphorus oxychloride
703	INO	Nitrosyl iodide	¹A^'	C_s
704	CF₂	Difluoromethylene	¹A₁	D_∞h
705	CFCl	chlorofluoromethylene	¹A^'	C_s
706	SiF₂	Silicon difluoride	¹A₁	C_2v
707	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
708	GeCl₂	Germanium dichloride	¹A₁	C_2v
709	CBr₂	dibromomethylene	¹A₁	C_2v
710	CBr₂	dibromomethylene	³B₁	C_2v
711	FOO⁺	Fluorine dioxide cation
712	OClO	Chlorine dioxide	²B₁	D_∞h
713	OClO^-	Chlorine dioxide anion	¹A^'	C_s
714	ClSO	Sulfur chloride oxide	²A^"	C_s
715	BrOO	Bromine dioxide
716	OBrO	Bromine dioxide radical	²B₁	C_2v
717	PF₂	Phosphorus difluoride
718	PF₂⁺	Phosphorus difluoride cation
719	FClO	chlorosyl fluoride	¹A^'	C_s
720	ClOF	Chlorine hypofluorite	¹A^'	C_s
721	SF₂	sulfur difluoride	¹A₁	C_2v
722	SeF₂	Selenium difluoride
723	SeCl₂	Selenium Dichloride
724	SBr₂	Sulfur dibromide
725	SeBr₂	Selenium dibromide
726	Br₃^-	tribromide anion
727	I₃^-	triiodide
728	SFCl	Sulfur chloride fluoride
729	HCCF	Fluoroacetylene	¹Σ	C_∞v
730	HCCCl	Chloroacetylene	¹Σ	C_∞v
731	HCCBr	bromoacetylene	¹Σ	C_∞v
732	HFCO⁺	formyl fluoride cation	²A^'	C_s
733	CHCl₂	dichloromethyl radical	²B₁	C_2v
734	CHCl₂	dichloromethyl radical	²A^'	C_s
735	CHF₂	difluoromethyl radical	²A	C_s
736	CHF₂⁺	difluoromethyl cation
737	CHFCl	Chlorofluoromethyl radical
738	CHFCl⁺	Chlorofluoromethyl cation
739	CHCl₂⁺	dichloromethyl cation
740	CHBr₂	dibromomethyl radical
741	NHF₂	difluoramine
742	NHCl₂	dichloroamine
743	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
744	SiH₂F₂	difluorosilane
745	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
746	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
747	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
748	CH₂FI	fluoroiodomethane
749	CH₂Br₂	dibromomethane	¹A₁	C_2v
750	CH₂ClI	chloroiodomethane
751	CH₂BrI	bromoiodomethane
752	CH₂I₂	Diiodomethane
753	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
754	CH₃MgBr	Methyl Magnesium Bromide
755	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
756	C₂H₃I	Vinyl iodide
757	CH₂FOH	fluoromethanol
758	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
759	CHClCH₃	1-chloroethyl radical	²A	C₁
760	C₂H₅Br	Ethyl bromide	¹A^'	C_s
761	C₂H₅I	Ethyl iodide
762	XeF₂	Xenon difluoride
763	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
764	C₄	Carbon tetramer	³Σ_g	D_∞h
765	C₄	Carbon tetramer
766	C₄H₂	Diacetylene	¹Σ_g	D_∞h
767	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
768	C₄H₄	Tetrahedrane
769	C₄H₆	1-Methylcyclopropene	¹A	C₁
770	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
771	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
772	C₄H₈	methylcyclopropane	¹A^'	C_s
773	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
774	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
775	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
776	Li₃N	trilithium nitride	¹A^'	D_3h
777	Li₃N	trilithium nitride	¹A₁	C_3v
778	C₂N₂	Cyanogen	¹Σ_g	D_∞h
779	As₄	Arsenic tetramer	¹A₁	T_d
780	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
781	H₂CNCN	cyanamide, methylene
782	HNCCNH	Ethenediimine
783	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
784	CH₃N₃	methyl azide	¹A^'	C_s
785	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
786	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
787	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
788	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
789	C₂H₅CN	ethyl cyanide	¹A^'	C_s
790	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
791	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
792	H₂NCHCHNH₂	diaminoethylene
793	CH₇N₃	triaminomethane
794	C₄H₈	cyclobutane	¹A₁	D_2d
795	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
796	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
797	N(SiH₃)₃	trisilylamine
798	(CH₃)₃NH⁺	protonated trimethyl amine
799	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
800	K₂O₂	dipotassium dioxide
801	C₃O	Tricarbon monoxide	¹Σ	C_∞v
802	ONNO	NO dimer	¹A_g	trans C2H
803	ONNO	NO dimer	¹A₁	cis C2V
804	S₂N₂	Disulfur dinitride	¹A_G	D_2h
805	CS₃^--	Carbonotrithioate
806	NO₃^-	nitrate anion	¹A₁^'	D_3h
807	SO₃	Sulfur trioxide	¹A₁^'	D_3h
808	SO₃^--	Sulfate dianion
809	S₄	Sulfur tetramer
810	S₄	Sulfur tetramer
811	S₄	Sulfur tetramer
812	TeO₃	Tellurium trioxide
813	HNO₃	Nitric acid	¹A^'	C_s
814	NH₂NO₂	nitramide	¹A^'	C_s
815	C₃H₂O	Propadienal
816	C₃H₂O	Propadienal
817	C₂H₂O₂	Ethanedial	¹A_g	C_2h
818	H₂SO₃	Sulfurous acid	¹A^'	C_s
819	C₂H₃NO	Nitrosoethylene
820	CH₃NCO	methylisocyante
821	HOCH₂CN	cyanomethanol
822	CH₃NO₂	Methane, nitro-	¹A^'	C_s
823	NH₂COOH	Carbamic acid	¹A^'	C_s
824	NH₂COOH	Carbamic acid	¹A	C₁
825	H₃AlO₃	Aluminum hydroxide
826	CH₂CHCHO	Acrolein	¹A^'	C_s
827	CH₂CHCHO	Acrolein
828	NH₂CONH₂	Urea	¹A₁	C_2v
829	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
830	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
831	CH₃COCH₂	Acetonyl radical	²A^"	C_s
832	CH₂C(OH)NH₂	1-amino vinyl alchohol
833	CH₃C(OH)=NH	Ethaninidic acid
834	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
835	HCONHCH₃	N-methylformamide	¹A^'	CS cis
836	HCONHCH₃	N-methylformamide	¹A^'	CS trans
837	CH₃CSNH₂	Ethanethioamide
838	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
839	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
840	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
841	C₃H₅OH	Cyclopropanol	¹A	C₁
842	C₃H₆O	2-Propen-1-ol	¹A	C₁
843	C₃H₆O	Acetone enol	¹A^'	C_s
844	C₃H₆O	Oxetane	¹A₁	C_2v
845	C₃H₆O	Oxetane	¹A^'	C_s
846	CH₃CH₂CHO	Propanal	¹A^'	C_s
847	CH₃COCH₃	Acetone	¹A₁	C_2v
848	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
849	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
850	C₃H₇OH	1-Propanol
851	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
852	Li₂F₂	Lithium fluoride dimer
853	FNO₂	Nitryl fluoride	¹A₁	C_2v
854	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
855	ClONO	chlorine nitrite	¹A^'	CS cis
856	CF₂O	Carbonic difluoride	¹A₁	C_2v
857	CF₂O⁺	Carbonic difluoride cation
858	BF₃⁺	boron trifluoride cation	²B₂	C_2v
859	BF₃⁺	boron trifluoride cation
860	BClF₂	Chlorodifluoroborane
861	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
862	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
863	BCl₃⁺	Boron Trichloride cation
864	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
865	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
866	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
867	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
868	CF₂Cl	difluorochloromethyl radical
869	SiF₃	Silicon trifluoride radical	²A₁	C_3v
870	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
871	CFCl₂	dichlorofluoromethyl radical
872	CBr₃	tribromomethyl radical
873	ClO₂F	Chloryl fluoride	¹A^'	C_s
874	ClOOCl	Dichlorine dioxide	¹A	C₂
875	SSCl₂	Thiothionyl chloride
876	NF₃	Nitrogen trifluoride	¹A₁	C_3v
877	NCl₃	nitrogen trichloride	¹A₁	C_3v
878	SbF₃	Antimony Trifluoride
879	AsCl₃	Arsenous trichloride	¹A₁	C_3v
880	SbCl₃	Antimony Trichloride
881	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
882	NI₃	Nitrogen triiodide
883	PI₃	Phosphorus triiodide
884	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
885	ClF₃	Chlorine trifluoride	¹A₁	C_2v
886	IF₃	iodone trifluoride
887	HClO₃	Chloric Acid	¹A^'	C_s
888	HClO₃	Chloric Acid	¹A	C₁
889	CHF₃	Methane, trifluoro-	¹A₁	C_3v
890	SiHF₃	trifluorosilane
891	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
892	CHFClBr	fluorochlorobromomethane	¹A	C₁
893	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
894	CHF₂I	difluoroiodomethane
895	CHBr₂F	dibromofluoromethane
896	CHFClI	fluorochloroiodomethane
897	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
898	AsF₃H⁺	Arsenic trifluoride, protonated
899	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
900	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
901	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
902	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
903	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
904	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
905	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
906	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
907	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
908	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
909	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
910	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
911	CH₂BrCH₂Cl	1-bromo-2-chloroethane
912	CH₂BrCH₂Cl	1-bromo-2-chloroethane
913	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
914	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
915	CH₂CHCH₂F	Allyl Fluoride
916	CH₂CHCH₂F	Allyl Fluoride
917	CH₃CHCHF	trans-1-Fluoro-1-propene
918	CH₂FCH₂OH	2-fluoroethanol
919	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
920	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
921	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
922	CH₂FCH₂CH₃	1-Fluoropropane
923	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
924	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
925	B₅H₉	pentaborane9
926	C₅H₄	pentatetraene
927	C₅H₆	Propellane	¹A₁	D_3h
928	C₅H₈	Bicyclo[1.1.1]pentane
929	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
930	CH₂N₄	1H-Tetrazole	¹A^'	C_s
931	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
932	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
933	C₄H₄N	pyrrolide radical	²A₂	C_2v
934	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
935	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
936	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
937	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
938	C₄H₅N	Pyrrole	¹A₁	C_2v
939	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
940	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
941	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
942	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
943	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
944	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
945	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
946	B₂O₃	diboron trioxide
947	B₂O₃	diboron trioxide
948	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
949	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
950	HSO₄^-	bisulfate anion	¹A^'	C_s
951	CHOOCHO	diformyl ether
952	C₃H₃NO	Isoxazole	¹A^'	C_s
953	C₃H₃NO	Oxazole	¹A^'	C_s
954	C₃H₃NS	Thiazole
955	C₄H₄O	Furan	¹A₁	C₂
956	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
957	C₄H₄Se	selenophene
958	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
959	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
960	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
961	CH₂CHSCHCH₂	Divinyl sulfide
962	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
963	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
964	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
965	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
966	C₄H₁₀O	1-Butanol	¹A^'	C_s
967	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
968	C₄H₁₀O	Methyl propyl ether	¹A	C₁
969	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
970	C₄H₉SH	1-Butanethiol
971	BrONO₂	Bromine nitrate	¹A^'	C_s
972	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
973	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
974	TiF₄	Titanium tetrafluoride	¹A₁	T_d
975	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
976	GeF₄	Germanium tetrafluoride	¹A₁	T_d
977	CCl₄	Carbon tetrachloride	¹A₁	T_d
978	CBrCl₂F	bromodichlorofluoromethane
979	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
980	CBr₂ClF	dibromochlorofluoromethane
981	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
982	CCl₃I	trichloroiodomethane
983	CFBr₃	fluorotribromomethane	¹A₁	C_3v
984	CFClBrI	fluorochlorobromoiodomethane
985	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
986	CF₂I₂	difluorodiiodomethane
987	CBr₄	Carbon tetrabromide	¹A₁	T_d
988	CCl₂I₂	dichlorodiiodomethane
989	SiBr₄	Silicon tetrabromide	¹A₁	T_d
990	GeBr₄	Germanium tetrabromide
991	CI₄	tetraiodomethane
992	SiI₄	silicon tetraiodide
993	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
994	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
995	SeF₄	Selenium tetrafluoride
996	SCl₄	Sulfur tetrachloride
997	CH₂ClCCCl	1,3-dichloropropyne
998	CHCl₂CCH	3,3-dichloropropyne
999	CHCl₂CHO	dichloroacetaldehyde
1000	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1001	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1002	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1003	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1004	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1005	CH₂FCH₂CH₂F	1,3-difluoropropane
1006	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1007	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1008	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1009	XeF₄	Xenon tetrafluoride
1010	C₂H₂N₂O	Furazan
1011	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1012	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1013	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1014	C₆H₆	Prismane
1015	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1016	C₆H₆	Benzene	¹A_1g	D_6h
1017	C₆H₆	Benzvalene	¹A₁	C_2v
1018	C₆H₆	Dewar Benzene
1019	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1020	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1021	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1022	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1023	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1024	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1025	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1026	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1027	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1028	C₆H₁₂	hex-1-ene	¹A^'	C_s
1029	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1030	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1031	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1032	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1033	C₃H₂O₃	vinylene carbonate
1034	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1035	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1036	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1037	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1038	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1039	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1040	C₅H₆O	2H-Pyran
1041	C₅H₆O	Pentadienal
1042	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1043	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1044	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1045	C₅H₈O	Cyclopentanone	¹A	C₂
1046	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1047	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1048	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1049	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1050	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1051	C₄F₂	difluorobutadiyne
1052	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1053	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1054	C₂ClF₃	Ethene, chlorotrifluoro-
1055	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1056	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1057	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1058	C₂Br₄	tetrabromoethene
1059	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1060	SiF₅^-	silicon pentafluoride anion
1061	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1062	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1063	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1064	IF₅	pentafluoroiodine
1065	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1066	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1067	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1068	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1069	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1070	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1071	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1072	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1073	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1074	C₄H₈O₂	Butanoic acid	¹A	C₁
1075	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1076	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1077	CH(CN)₃	tricyanomethane
1078	HN=C=C(CN)₂	Dicyanoketenimine
1079	C₅H₄O₂	furfural	¹A^'	OCCO cis
1080	C₅H₄O₂	furfural	¹A^'	OCCO trans
1081	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1082	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1083	C₅H₈O₂	Acetylacetone	¹A	C₂
1084	C₇H₁₀	Norbornene
1085	C₆H₁₂O	Oxepane
1086	F₂CCCF₂	tetrafluoroallene
1087	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1088	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1089	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1090	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1091	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1092	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1093	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1094	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1095	C₈H₆	Calicene	¹A₁	C_2v
1096	C₈H₈	cubane	¹A_1G	O_h
1097	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1098	C₈H₁₆	cyclooctane	¹A₁	D_4d
1099	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1100	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1101	S₄N₄	Tetrasulfur tetranitride
1102	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1103	C₅H₉NO₂	Proline	¹A	C₁
1104	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1105	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1106	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1107	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1108	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1109	C₆H₄Cl₂	1,4-dichlorobenzene
1110	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1111	C₉H₂₀	Nonane	¹A₁	C_2v
1112	C(CN)₄	tetracyanomethane	¹A₁	T_d
1113	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1114	C₃F₆	hexafluoropropene
1115	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1116	C₈H₁₈O	1-Octanol
1117	C₁₀H₈	Azulene	¹A₁	C_2v
1118	C₁₀H₈	naphthalene	¹A_g	D_2h
1119	C₁₀H₁₀	bullvalene
1120	C₁₀H₂₂	Decane	¹A_G	C_2h
1121	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1122	C₁₂H₈	biphenylene	¹A_g	D_2h
1123	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1124	S₂F₁₀	disulphur decafluoride
1125	C₁₃H₁₀	Fluorene
1126	C₁₄H₁₄	Bibenzyl	¹A	C₂
1127	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1128	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1129	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1130	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1131	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He	Helium atom	he
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	He₂⁺	helium diatomic cation	he2+
12	Li⁺	Lithium atom cation	li+
13	Na	Sodium atom	na
14	Na^-	Sodium atom anion	na-
15	Na⁺	Sodium atom cation	na+
16	K	Potassium atom	k
17	K^-	Potassium atom anion	k-
18	K⁺	Potassium atom cation	k+
19	Cu	Copper atom	cu
20	Cu^-	Copper atom anion	cu-
21	Cu⁺	Copper atom cation	cu+
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 hydrogen cation	kh+
27	CuH	Copper monohydride	cuh
28	Be^-	Beryllium atom anion	be-
29	Be⁺	Beryllium atom cation	be+
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH^-	berylium monohydride anion	beh-
39	BeH⁺	beryllium monohydride cation	beh+
40	MgH^-	magnesium monohydride anion	mgh-
41	MgH⁺	magnesium monohydride cation	mgh+
42	CaH	Calcium monohydride	cah
43	CaH⁺	Calcium monohydride cation	cah+
44	ZnH	Zinc monohydride	znh
45	BeH₂	beryllium dihydride	beh2
46	CaH₂	Calcium Hydride	cah2
47	ZnH₂	Zinc hydride	znh2
48	B^-	Boron atom anion	b-
49	B⁺	Boron atom cation	b+
50	BH^-	boron monohydride anion	bh-
51	BH⁺	boron monohydride cation	bh+
52	AlH	aluminum monohydride	alh
53	AlH^-	aluminum monohydride anion	alh-
54	AlH⁺	aluminum monohydride cation	alh+
55	BH₂	boron dihydride	bh2
56	BH₂^-	boron dihydride anion	bh2-
57	BH₂⁺	Boron dihydride cation	bh2+
58	AlH₂	aluminum dihydride	alh2
59	AlH₂^-	aluminum dihydride anion	alh2-
60	AlH₂⁺	aluminum dihydride cation	alh2+
61	BH₃	boron trihydride	bh3
62	BH₃^-	boron trihydride anion	bh3-
63	AlH₃⁺	aluminum trihydride cation	alh3+
64	GaH₃	Gallium trihydride	gah3
65	AlH₄^-	Aluminum tetrahydride anion	alh4-
66	C^-	Carbon atom anion	c-
67	C⁺	Carbon atom cation	c+
68	Si⁺	Silicon atom cation	si+
69	Ti	Titanium atom	ti
70	Ti^-	Titanium atom anion	ti-
71	Ti⁺	Titanium atom cation	ti+
72	CH^-	methylidyne anion	ch-
73	CH⁺	Methylidyne cation	ch+
74	SiH^-	silicon monohydride anion	sih-
75	SiH₂	silicon dihydride	sih2
76	SiH₂^-	silicon dihydride anion	sih2-
77	SiH₂⁺	silicon dihydride cation	sih2+
78	GeH₂^-	germylene anion	geh2-
79	SiH₃^-	Silyl anion	sih3-
80	CD₄	methane-d4	cd4
81	CH₂D₂	methane-d2	ch2d2
82	CH₃D	methane-d	ch3d
83	CH₄⁺	Methane cation	ch4+
84	CHD₃	methane-d3	chd3
85	SiH₄⁺	Silane cation	sih4+
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	NH	Imidogen	nh
91	NH^-	Imidogen anion	nh-
92	NH⁺	imidogen cation	nh+
93	PH^-	phosphorus monohydride anion	ph-
94	PH⁺	phosphorus monohydride cation	ph+
95	AsH⁺	Arsenic monohydride cation	ash+
96	ND₂	Amidogen-d2	nd2
97	NH₂^-	amino anion	nh2-
98	PH₂	Phosphino radical	ph2
99	PH₂^-	Phosphino anion	ph2-
100	PH₂⁺	Phosphino cation	ph2+
101	AsH₂	Arsenic dihydride	ash2
102	AsH₂⁺	Arsenic dihydride cation	ash2+
103	ND₃	Ammonia-d3	nd3
104	O^-	Oxygen atom anion	o-
105	O⁺	Oxygen atom cation	o+
106	Cr	Chromium atom	cr
107	DO	Hydroxyl-d	od
108	DS	Mercapto-d	ds
109	D₂O	Deuterium oxide	d2o
110	D₂S	Hydrogen sulfide-d2	d2s
111	H₂S^-	Hydrogen sulfide anion	h2s-
112	Mn	Manganese atom	mn
113	I	Iodine atom	iodine
114	DF	Hydrofluoric acid-d	df
115	DCl	Hydrochloric acid-d	dcl
116	HI	Hydrogen iodide	hi
117	HI⁺	Hydrogen iodide cation	hi+
118	H₂F⁺	dihydrogen fluoride cation	h2f+
119	H₂I⁺	Iodonium	h2i+
120	Ne^-	Neon atom anion	ne-
121	Ne⁺	Neon atom cation	ne+
122	Ar	Argon atom	ar
123	Ar^-	Argon atom anion	ar-
124	Ar⁺	Argon atom cation	ar+
125	Fe	Iron atom	fe
126	NeH⁺	neon hydrogen cation	neh+
127	Co	Cobalt atom	cobalt
128	Ni	Nickel atom	ni
129	Li₂	Lithium diatomic	li2
130	Li₂^-	lithium diatomic anion	li2-
131	Li₂⁺	lithium diatomic cation	li2+
132	NaLi^-	lithium sodium anion	lina-
133	NaLi⁺	lithium sodium cation	lina+
134	LiK	Lithium Potassium	lik
135	NaK	Sodium Potassium	nak
136	K₂	Potassium diatomic	k2
137	Cu₂	Copper diatomic	cu2
138	LiBe	Lithium Beryllium	libe
139	LiMg	Lithium magnesium	limg
140	NaBe	Sodium Beryllium	nabe
141	NaMg	Sodium Magnesium	namg
142	Be₂^-	Beryllium diatomic anion	be2-
143	Be₂⁺	Beryllium diatomic cation	be2+
144	Mg₂	Magnesium diatomic	mg2
145	Mg₂^-	magnesium diatomic anion	mg2-
146	Mg₂⁺	magnesium diatomic cation	mg2+
147	Ca₂	Calcium diatomic	ca2
148	B₂^-	Boron diatomic anion	b2-
149	Al₂	Aluminum diatomic	al2
150	Al₂^-	aluminum diatomic anion	al2-
151	Al₂⁺	aluminum diatomic cation	al2+
152	LiBH₄	Lithium borohydride	libh4
153	LiC	Lithium Carbide	lic
154	BC	boron monocarbide	bc
155	BC^-	boron monocarbide anion	bc-
156	BC⁺	boron monocarbide cation	bc+
157	C₂^-	carbon diatomic anion	c2-
158	SiC^-	silicon monocarbide anion	sic-
159	SiC⁺	silicon monocarbide cation	sic+
160	Si₂	Silicon diatomic	si2
161	Si₂^-	silcon diatomic anion	si2-
162	Si₂⁺	silcon diatomic cation	si2+
163	Ge₂	Germanium diatomic	ge2
164	C₂H⁺	Ethynyl cation	c2h+
165	ZnCH₂	Zinc methylene	znch2
166	CCH₂	vinylidene	vinylidene
167	CuCH₃	monomethyl copper	cuch3
168	ZnCH₃	Zinc monomethyl	znch3
169	CH₃CH	methylmethylene	ch3ch
170	CH₂SiH₂	silaethylene	ch2sih2
171	C₂H₅⁺	Ethyl cation	c2h5+
172	CH₃SiH₃	methyl silane	ch3sih3
173	GeH₃CH₃	methyl germane	geh3ch3
174	C₂H₇⁺	Ethane, protonated	c2h7+
175	LiN⁺	Lithium Nitride cation	lin+
176	BeN	Beryllium mononitride	ben
177	BeN^-	Beryllium mononitride anion	ben-
178	BN^-	boron nitride anion	bn-
179	AlN^-	aluminum mononitride anion	aln-
180	AlN⁺	aluminum mononitride cation	aln+
181	GaN	Gallium mononitride	gan
182	BN⁺	boron nitride cation	bn+
183	AlN	Aluminum nitride	aln
184	CN⁺	Cyano cation	cn+
185	CP	Carbon monophosphide	cp
186	CP^-	carbon monophosphide anion	cp-
187	CP⁺	carbon monophosphide cation	cp+
188	SiN	Silicon nitride	sin
189	SiN^-	silicon mononitride anion	sin-
190	SiN⁺	silicon mononitride cation	sin+
191	SiP^-	Silicon monophosphide anion	sip-
192	SiP⁺	Silicon monophosphide cation	sip+
193	TiN	Titanium mononitride	tin
194	PN^-	phosphorus nitride anion	pn-
195	PN⁺	phosphorus nitride cation	pn+
196	P₂^-	phosphorus diatomic anion	p2-
197	P₂⁺	phosphorus diatomic cation	p2+
198	AsN	Arsenic mononitride	asn
199	AsP	Arsenic monophosphide	asp
200	SbN	Antimony nitride	sbn
201	As₂	Arsenic diatomic	as2
202	HNB	hydrogen nitrogen boron	hnb
203	HNC	hydrogen isocyanide	hnc
204	HCN^-	Hydrogen cyanide anion	hcn-
205	HCP	Phosphaethyne	hcp
206	NNH	Dinitrogen monohydride	nnh
207	HPO	Hydrogen phosphorus oxide	hpo
208	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
209	CNH₂	Aminomethylidyne radical	cnh2
210	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
211	H₂CN	Dihydrogen cyanide radical	h2cn
212	H₂CN⁺	hydrocyanonium cation	h2cn+
213	HCNH	methyleneazane	hcnh
214	HCNH⁺	N-protonated HCN	hcnh+
215	P₂H₄	Diphosphine	p2h4
216	CH₃PH₂	Methyl phosphine	ch3ph2
217	CH₃NH₃⁺	protonated methylamine	ch3nh3+
218	LiO^-	lithium oxide anion	lio-
219	LiO⁺	lithium oxide cation	lio+
220	NaO^-	sodium oxide anion	nao-
221	NaO⁺	sodium oxide cation	nao+
222	KO	Potassium monoxide	ko
223	CuO	Copper Monoxide	cuo
224	BeO	beryllium oxide	beo
225	BeO^-	Beryllium monoxide anion	beo-
226	BeO⁺	Beryllium monoxide cation	beo+
227	BeS	beryllium sulfide	bes
228	MgO	magnesium oxide	mgo
229	MgO^-	magnesium oxide anion	mgo-
230	MgO⁺	magnesium oxide cation	mgo+
231	MgS	magnesium sulfide	mgs
232	MgS^-	magnesium sulfide anion	mgs-
233	MgS⁺	magnesium sulfide cation	mgs+
234	ZnO	zinc monoxide	zno
235	ZnS	Zinc sulfide	zns
236	BeS^-	Beryllium monosulfide anion	bes-
237	BeS⁺	Beryllium monosulfide cation	bes+
238	BO^-	boron monoxide anion	bo-
239	AlO	Aluminum monoxide	alo
240	AlO^-	Aluminum monoxide anion	alo-
241	AlO⁺	aluminum monoxide cation	alo+
242	BS	boron sulfide	bs
243	BS^-	boron monosulfide anion	bs-
244	BS⁺	boron monosulfide cation	bs+
245	AlS	Aluminum sulfide	als
246	AlS^-	aluminum monosulfide anion	als-
247	AlS⁺	aluminum monosulfide cation	als+
248	BO⁺	boron monoxide cation	bo+
249	CS	carbon monosulfide	cs
250	CS^-	carbon monosulfide anion	cs-
251	CS⁺	carbon monosulfide cation	cs+
252	SiO^-	silicon monoxide anion	sio-
253	SiO⁺	silicon monoxide cation	sio+
254	SiS^-	silicon monosulfide anion	sis-
255	SiS⁺	silicon monosulfide cation	sis+
256	CSe^-	Carbon monoselenide anion	cse-
257	CSe⁺	Carbon monoselenide cation	cse+
258	NS^-	nitrogen sulfide anion	ns-
259	NS⁺	nitrogen sulfide cation	ns+
260	PO^-	phosphorus monoxide anion	po-
261	PO⁺	phosphorus monoxide cation	po+
262	PS^-	phosphorus monosulfide anion	ps-
263	PS⁺	phosphorus monosulfide cation	ps+
264	AsO	Arsenic monoxide	aso
265	SO^-	sulfur monoxide anion	so-
266	S₂^-	sulfur diatomic anion	s2-
267	S₂⁺	sulfur diatomic cation	s2+
268	SeO^-	selenium monoxide anion	seo-
269	SeO⁺	selenium monoxide cation	seo+
270	SeS	Selenium monosulfide	ses
271	SeS^-	selenium monosulfide anion	ses-
272	SeS⁺	selenium monosulfide cation	ses+
273	Se₂^-	selenium diatomic anion	se2-
274	Se₂⁺	selenium diatomic cation	se2+
275	NaOH	sodium hydroxide	naoh
276	MgOH	magnesium hydroxide	mgoh
277	CaOH	Calcium monohydroxide	caoh
278	HCS	Thioformyl radical	hcs
279	HCS^-	Thioformyl anion	hcs-
280	HCS⁺	Thioformyl cation	hcs+
281	HNO^-	Nitrosyl hydride anion	hno-
282	HNS	Sulfur imide	hns
283	HNS^-	Sulfur imide anion	hns-
284	HO₂^-	Hydroperoxy anion	ho2-
285	HS₂	Thiosulfeno radical	hs2
286	HOCH	hydroxycarbene	hoch
287	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
288	CH₃O	Methoxy radical	ch3o
289	CH₃S	thiomethoxy	ch3s
290	NH₃O	Ammonia Oxide	nh3o
291	H₂POH	Phosphinous acid	h2poh
292	H₃PO	Phosphine oxide	h3po
293	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
294	CH₃SeH	Methane selenol	ch3seh
295	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
296	H₂ONH₃	Water Ammonia Dimer	h2onh3
297	LiCl^-	lithium chloride anion	licl-
298	LiCl⁺	lithium chloride cation	licl+
299	NaF^-	sodium fluoride anion	naf-
300	KF	Potassium Fluoride	kf
301	NaCl^-	sodium chloride anion	nacl-
302	NaCl⁺	sodium chloride cation	nacl+
303	KCl	Potassium Chloride	kcl
304	CuF	Copper monofluoride	cuf
305	LiBr^-	lithium bromide anion	libr-
306	LiBr⁺	lithium bromide cation	libr+
307	CuCl	Copper monochloride	cucl
308	NaBr	Sodium Bromide	nabr
309	NaBr^-	sodium bromide anion	nabr-
310	NaBr⁺	sodium bromide cation	nabr+
311	KBr	Potassium Bromide	kbr
312	KI	Potassium Iodide	ki
313	LiF^-	lithium fluoride anion	lif-
314	BeF	Beryllium monofluoride	bef
315	BeF^-	Beryllium monofluoride anion	bef-
316	BeF⁺	Beryllium monofluoride cation	bef+
317	BeCl	beryllium monochloride	becl
318	MgF	Magnesium monofluoride	mgf
319	MgF^-	magnesium fluoride anion	mgf-
320	CaF	Calcium monofluoride	caf
321	MgCl	magnesium monochloride	mgcl
322	MgCl^-	magnesium monochloride anion	mgcl-
323	MgCl⁺	magnesium monochloride cation	mgcl+
324	CaCl	calcium monochloride	cacl
325	ZnF^-	Zinc monofluoride anion	znf-
326	ZnF⁺	Zinc monofluoride cation	znf+
327	ZnCl	Zinc monochloride	zncl
328	BeCl^-	beryllium monochloride anion	becl-
329	BeCl⁺	beryllium monochloride cation	becl+
330	BF^-	Boron monofluoride anion	bf-
331	BF⁺	Boron monofluoride cation	bf+
332	AlF^-	Aluminum monofluoride anion	alf-
333	AlF⁺	Aluminum monofluoride cation	alf+
334	BCl	boron monochloride	bcl
335	BCl^-	boron monochloride anion	bcl-
336	BCl⁺	boron monochloride cation	bcl+
337	AlCl^-	aluminum monochloride anion	alcl-
338	AlCl⁺	aluminum monochloride cation	alcl+
339	BBr	Boron monobromide	bbr
340	CF^-	carbon monofluoride anion	cf-
341	CF⁺	carbon monofluoride cation	cf+
342	CCl	carbon monochloride	ccl
343	CCl^-	carbon monochloride anion	ccl-
344	CCl⁺	carbon monochloride cation	ccl+
345	SiF^-	silicon monofluoride anion	sif-
346	SiCl^-	silicon monochloride anion	sicl-
347	SiCl⁺	silicon monochloride cation	sicl+
348	NF	nitrogen fluoride	nf
349	NF^-	nitrogen monofluorine anion	nf-
350	NF⁺	nitrogen monofluoirde cation	nf+
351	NCl^-	nitrogen monochloride anion	ncl-
352	NCl⁺	nitrogen monochloride cation	ncl+
353	PF	phosphorus monofluoride	pf
354	PF^-	phosphorus monofluoride anion	pf-
355	PF⁺	phosphorus monofluoride cation	pf+
356	PCl	phosphorus chloride	pcl
357	PCl^-	phosphorus monochloride anion	pcl-
358	PCl⁺	phosphorus monochloride cation	pcl+
359	NBr	nitrogen monobromide	nbr
360	SbF	Antimony monofluoride	sbf
361	SbCl	Antimony monochloride	sbcl
362	FO^-	flourine oxide anion	fo-
363	FO⁺	fluorine monoxide cation	fo+
364	ClO^-	chlorine monoxide anion	clo-
365	SF^-	sulfur monofluoride anion	sf-
366	SCl^-	sulfur monochloride anion	scl-
367	BrO^-	Bromine monoxide anion	bro-
368	ClF^-	clorine monofluoride anion	clf-
369	BrF^-	bromine fluoride anion	brf-
370	BrF⁺	bromine fluoride cation	brf+
371	BrCl^-	bromine chloride anion	brcl-
372	BrCl⁺	bromine chloride cation	brcl+
373	IF	Iodine monofluoride	if
374	ICl	Iodine monochloride	icl
375	IBr	Iodine monobromide	ibr
376	I₂	Iodine diatomic	i2
377	HCCl	Chloromethylene	hccl
378	CHBr	bromomethylene	chbr
379	DOCl	Hypochlorous acid-d	docl
380	HOBr⁺	Hypobromous acid cation	hobr+
381	FHF	Hydrogen difluoride	fhf
382	FHF^-	Hydrogen difluoride anion	fhf-
383	NH₂F	monofluoroamine	nh2f
384	H₂F₂	Hydrogen fluoride dimer	h2f2
385	CD₃Cl	methyl chloride d3	cd3cl
386	CH₃I	methyl iodide	ch3i
387	Ne₂	Neon diatomic	ne2
388	C₃⁺	carbon trimer cation	c3+
389	C₃H₃	Propargyl radical	propargyl
390	C₃H₃^-	Propargyl anion	c3h3-
391	C₃H₃⁺	cyclopropenyl cation	cpr+
392	C₃H₃⁺	Propargyl cation	c3h3+
393	C₃H₅⁺	Allyl cation	allyl+
394	CH₃CHCH	1-propenyl radical	ch3chch
395	Zn(CH₃)₂	dimethyl zinc	dmz
396	SiH₂(CH₃)₂	dimethylsilane	dms
397	CuCN	Copper cyanide	cucn
398	CN₂	3H-Diazirin-3-ylidene	cn2
399	NCN	Cyanoimidogen	ncn
400	N₃^-	azide anion	n3-
401	HCNN	diazomethyl radical	hcnn
402	CH₂N₂	diazirine	ch2n2
403	CH₂NN	diazomethane	ch2nn
404	CH₃CN⁺	Acetonitrile cation	ch3cn+
405	CH₃NC	methyl isocyanide	ch3nc
406	CH₃CHN	methylmethaniminyl radical	ch3chn
407	NHCHNH₂	aminomethanimine	cn2h4
408	C₂H₅N	Aziridine	c2h5n
409	CH₂CHNH₂	aminoethene	aminoethene
410	CH₂NCH₃	N-methylmethanimine	nmm
411	CH₃CHNH	ethanimine	ethanimine
412	NH₂BHNH₂	diaminoborane	nh2bhnh2
413	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
414	CH₃NHCH₃	Dimethylamine	ch3nhch3
415	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
416	Li₂O⁺	dilithium oxide cation	li2o+
417	CNO^-	fulminate	cno-
418	NCO^-	cyanate	nco-
419	SCN	thiocyanato radical	scn
420	SCN^-	thiocyanide anion	scn-
421	BO₂	Boron dioxide	bo2
422	BO₂^-	Boron dioxide anion	bo2-
423	BO₂⁺	Boron dioxide cation	bo2+
424	N₂O⁺	Nitrous oxide cation	n2o+
425	NNS	Nitrogen sulfide	nns
426	PPO	Phosphorus oxide phosphide	ppo
427	CO₂^-	Carbon dioxide anion	co2-
428	OCS⁺	Carbonyl sulfide cation	cos+
429	SiO₂	silicon dioxide	sio2
430	CS₂⁺	Carbon disulfide cation	cs2+
431	GeS₂	Germanium disulfide	ges2
432	NO₂^-	Nitrogen dioxide anion	no2-
433	PO₂	Phosphorus dioxide	po2
434	PO₂^-	Phosphorus dioxide anion	po2-
435	PO₂⁺	Phosphorus dioxide cation	po2+
436	AsO₂	Aresenic dioxide	aso2
437	O₃^-	Ozone anion	o3-
438	O₃⁺	Ozone cation	o3+
439	SO₂^-	Sulfur dioxide anion	so2-
440	SO₂⁺	Sulfur dioxide cation	so2+
441	S₃^-	Sulfur trimer anion	s3-
442	CS₂H⁺	Carbon disulfide, protonated	cs2h+
443	HNCO	Isocyanic acid	hnco
444	HOCN	cyanic acid	hocn
445	HCO₂^-	formate anion	hco2-
446	HNNO	nitrosoazane	hnno
447	HCOO	formate neutral radical	hcoo
448	HOCO⁺	Hydrocarboxyl cation	hoco+
449	HNO₂	Nitrous acid	hno2
450	HNO₂⁺	nitrous acid cation	hno2+
451	CH₂CO⁺	Ketene cation	ch2co+
452	HCCOH	ethynol	hccoh
453	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
454	CH₂O₂	Dioxirane	diox
455	H₂O₃	Hydrogen trioxide	h2o3
456	NaOCH₃	Sodium methoxide	naoch3
457	CH₂CHO	Vinyloxy radical	ch2cho
458	CH₃CO	Acetyl radical	ch3co
459	CH₃CO^-	Acetyl anion	ch3co-
460	CH₃CO⁺	acetyl cation	ch3co+
461	CH₂OOH	CH2OOH radical	ch2ooh
462	CH₃OO	methylperoxy radical	ch3oo
463	CH₃OO^-	methylperoxy anion	ch3oo-
464	CH₃OO⁺	methylperoxy cation	ch3oo+
465	CH₂CHOH	ethenol	ch2choh
466	H₂CONH₂⁺	protonated formamide	h2conh2+
467	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
468	CH₂(OH)₂	methanediol	ch2o2h2
469	CH₃OOH	Methyl peroxide	ch3ooh
470	H₂OH₂CO	water formaldehyde dimer	h2oh2co
471	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
472	CH₃CH₂O	Ethoxy radical	ethoxy
473	CH₃OCH₂	methoxymethyl radical	ch3och2
474	CH₃OHH₂O	methanol water dimer	ch3ohh2o
475	H₂OCH₃OH	water methanol dimer	h2och3oh
476	ZnF₂	Zinc difluoride	znf2
477	FCN	Cyanogen fluoride	fcn
478	ClCN	chlorocyanogen	clcn
479	BeF₂	Beryllium fluoride	bef2
480	MgF₂	Magnesium fluoride	mgf2
481	BeCl₂	Beryllium chloride	becl2
482	MgCl₂	Magnesium dichloride	mgcl2
483	CaCl₂	Calcium Chloride	cacl2
484	ZnCl₂	Zinc dichloride	zncl2
485	CaF₂	Calcium difluoride	caf2
486	BrNO	Nitrosyl bromide	brno
487	CF₂^-	Difluoromethylene anion	cf2-
488	CF₂⁺	Difluoromethylene cation	cf2+
489	CCl₂	dichloromethylene	ccl2
490	CCl₂^-	dichloromethylene anion	ccl2-
491	CCl₂⁺	dichloromethylene cation	ccl2+
492	SiCl₂	Dichlorosilylene	sicl2
493	GeF₂	Germanium difluoride	gef2
494	FOO	Dioxygen monofluoride radical	foo
495	ClOO	chloroperoxy radical	cloo
496	ClOO⁺	chloroperoxy cation	cloo+
497	OClO⁺	Chlorine dioxide cation	oclo+
498	ClS₂	Sulfur chloride	cls2
499	NF₂	Difluoroamino radical	nf2
500	NF₂⁺	Difluoroamino cation	nf2+
501	F₂O	Difluorine monoxide	f2o
502	SF₂^-	sulfur difluoride anion	sf2-
503	SF₂⁺	sulfur difluoride cation	sf2+
504	Cl₂O	Dichlorine monoxide	cl2o
505	SCl₂	Sulfur dichloride	scl2
506	BrOCl	Bromine hypochlorite	brocl
507	BrOBr	Bromine oxide	brobr
508	F₃^-	trifluoride anion	f3-
509	Cl₃^-	trichloride anion	cl3-
510	HCCF⁺	fluoroacetylene cation	hccf+
511	HFCO	formyl fluoride	hfco
512	COHCl	Formyl chloride	cohcl
513	COHBr	Formyl bromide	cohbr
514	BHF₂	Difluoroborane	bhf2
515	BHCl₂	Borane, dichloro-	bhcl2
516	HOClO	Chlorous acid	hoclo
517	CH₂FCl	fluorochloromethane	ch2fcl
518	CH₂CHF⁺	fluoroethene cation	ch2chf+
519	C₂H₃Cl	Ethene, chloro-	ch2chcl
520	C₂H₃Br	vinyl bromide	c2h3br
521	CH₃OCl	methyl hypochlorite	ch3ocl
522	C₂H₅F	fluoroethane	c2h5f
523	CH₃CH₂Cl	Ethyl chloride	c2h5cl
524	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
525	KrF₂	Krypton difluoride	krf2
526	C₄⁺	Carbon tetramer cation	c4+
527	C₂H₃CCH	1-Buten-3-yne	c2h3cch
528	C₄H₄	cyclobutadiene	cbd
529	H₂CCCCH₂	Butatriene	h2cccch2
530	C₄H₆	Cyclobutene	c822355
531	C₄H₆	Methylenecyclopropane	c6142730
532	CH₂CCHCH₃	1,2-Butadiene	butad12
533	CH₂CHCHCH₂	1,3-Butadiene	c106990
534	CH₃CCCH₃	2-Butyne	c503173
535	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
536	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
537	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
538	B(CH₃)₃	trimethylborane	bme3
539	Al(CH₃)₃	trimethyl aluminum	tma
540	C(CH₃)₃	Tert-butyl radical	tbutyl
541	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
542	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
543	CH₃CH(CH₃)CH₃	Isobutane	isobutane
544	SiH(CH₃)₃	trimethylsilane	trimsi
545	C₂N₂⁺	Cyanogen cation	c2n2+
546	P₄	Phosphorus tetramer	p4
547	HCCCN	Cyanoacetylene	hcccn
548	C₃H₃N	acrylonitrile	ch2chcn
549	CH₅N₃	Guanidine	guanidine
550	CH₆N₃⁺	guanidinium	ch6n3+
551	C₃H₇N	Cyclopropylamine	cpram
552	C₃H₇N	Azetidine	azet
553	C₂H₈N₂	Ethylenediamine	ethdiam
554	CH₃NHNHCH₃	dimethyl hydrazine	dmh
555	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
556	N(CH₃)₃	Trimethylamine	trimeam
557	As(CH₃)₃	trimethyl arsine	tmas
558	Li₂O₂	dilithium dioxide	li2o2
559	Na₂O₂	disodium dioxide	na2o2
560	B₂O₂	Diboron dioxide	b2o2
561	CO₃	Carbon trioxide	co3
562	CO₃^--	carbonate	co3--
563	NO₃	Nitrogen trioxide	no3
564	NO₃⁺	nitrogen trioxide cation	no3+
565	SO₃^-	Sulfur trioxide anion	so3-
566	SO₃⁺	Sulfur trioxide cation	so3+
567	SeO₃	selenium trioxide	seo3
568	HCO₃^-	bicarbonate anion	hco3-
569	HSO₃	Hydroxysulfonyl radical	hso3
570	C₂H₂CO	cyclopropenone	c2h2co
571	HCCCHO	2-propynal	hcccho
572	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
573	H₂CO₃	Carbonic acid	h2co3
574	H₂CS₃	thiocarbonic acid	h2cs3
575	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
576	CH₃COO^-	acetate anion	ch3coo-
577	CH₃ONO	Methyl nitrite	ch3ono
578	H₃BO₃	Boric acid	h3bo3
579	H₃CO₃⁺	carbonic acid, protonated	h3co3+
580	C₃H₄O	2-Propyn-1-ol	c107197
581	C₃H₄O	allenol	c9000071
582	C₃H₄O	Cyclopropanone	cpone
583	C₃H₄O	Methylketene	c6004440
584	NH₂CONH₂⁺	Urea cation	urea+
585	NH₂CSNH₂	Thiourea	thiourea
586	C₂H₄O₂	1,3-dioxetane	c2h4o2
587	CH₃COOH	Acetic acid	ch3cooh
588	CH₃OCHO	methyl formate	ch3ocho
589	CHOCH₂OH	hydroxy acetaldehyde	haa
590	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
591	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
592	HCOOHH₂O	Formic acid water dimer	hcoohh2o
593	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
594	CH₃CONH₂	Acetamide	acetamide
595	C₂H₅OO	ethylperoxy radical	c2h5oo
596	C₃H₆O	Propylene oxide	prox
597	CH₃COCH₃^-	acetone anion	ch3coch3-
598	C₃H₆S	Thietane	thietane
599	C₃H₆S	Thiirane, methyl-	methiirane
600	CH₃CSCH₃	Thioacetone	ch3csch3
601	C₂H₆O₂	1,2-Ethanediol	ethdiol
602	CH₃OOCH₃	dimethylperoxide	dmp
603	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
604	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
605	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
606	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
607	C₃H₇SH	1-Propanethiol	prsh
608	CH₃CHSHCH₃	2-Propanethiol	isoprsh
609	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
610	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
611	Na₂F₂	Sodium Fluoride Dimer	na2f2
612	Na₂Cl₂	Disodium dichloride	na2cl2
613	C₂F₂	difluoroacetylene	c2f2
614	C₂Cl₂	dichloroacetylene	c2cl2
615	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
616	ClNO₂	Nitryl chloride	clno2
617	BrONO	Bromine nitrite	brono
618	N₂F₂	(Z)-Difluorodiazene	n2f2_z
619	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
620	COFCl	Carbonic chloride fluoride	cofcl
621	CCl₂O	Phosgene	cl2co
622	Cl₂CS	Thiophosgene	cl2cs
623	COBr₂	Carbonic dibromide	cobr2
624	BF₃	Borane, trifluoro-	bf3
625	BF₃^-	Borane, trifluoro- anion	bf3-
626	AlF₃	Aluminum trifluoride	alf3
627	AlF₂Cl	Aluminum chloride difluoride	alclf2
628	AlFCl₂	Aluminum dichloride fluoride	alcl2f
629	AlCl₃	Aluminum trichloride	alcl3
630	BBr₃	Boron tribromide	bbr3
631	AlBr₃	Aluminum Bromide	albr3
632	ClO₃	Chlorine trioxide	clo3
633	ClO₃^-	chlorate anion	clo3-
634	BrO₃^-	Bromate anion	bro3-
635	CF₃	Trifluoromethyl radical	cf3
636	CCl₃	Trichloromethyl radical	ccl3
637	CCl₃^-	Trichloromethyl anion	ccl3-
638	CCl₃⁺	Trichloromethyl cation	ccl3+
639	SiCl₃	trichlorosilyl radical	sicl3
640	SiCl₃⁺	trichlorosilyl cation	sicl3+
641	FOOF	Perfluoroperoxide	foof
642	F₂SO	Thionyl Fluoride	f2so
643	FSSF	Difluorodisulfane	fssf
644	S₂F₂	Thio-thionyl fluoride	s2f2
645	SOCl₂	thionyl chloride	socl2
646	SeOCl₂	selenium oxychloride	seocl2
647	NF₃^-	Nitrogen trifluoride anion	nf3-
648	NF₃⁺	Nitrogen trifluoride cation	nf3+
649	PF₃	Phosphorus trifluoride	pf3
650	AsF₃	Arsenic trifluoride	asf3
651	PCl₃	Phosphorus trichloride	pcl3
652	PBr₃	Phosphorus tribromide	pbr3
653	AsBr₃	Arsenic tribromide	asbr3
654	ClSSCl	Disulfur dichloride	s2cl2
655	SF₃	Sulfur trifluoride	sf3
656	BrF₃	Bromine trifluoride	brf3
657	CHF₂Cl	difluorochloromethane	chf2cl
658	CHFCl₂	fluorodichloromethane	chfcl2
659	CDCl₃	trichloromethane-d	cdcl3
660	CHCl₃	Chloroform	chcl3
661	SiHCl₃	Trichlorosilane	sihcl3
662	CHCl₂I	dichloroiodomethane	chcl2i
663	CHClBr₂	Methane, dibromochloro-	chclbr2
664	CHBr₃	bromoform	chbr3
665	CHI₃	Iodoform	chi3
666	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
667	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
668	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
669	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
670	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
671	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
672	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
673	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
674	CH₃COF	Acetyl fluoride	ch3cof
675	CH₃COCl	Acetyl Chloride	ch3cocl
676	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
677	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
678	CH₂CFCH₃	2-fluoropropene	2fpro
679	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
680	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
681	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
682	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
683	CH₃CH₂CH₂Br	n-propyl bromide	prbr
684	CH₃CHBrCH₃	i-propyl bromide	iprbr
685	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
686	C₅H₅	cyclopentadienyl radical	c5h5
687	C₅H₅^-	cylopentadienyl anion	c5h5-
688	C₅H₆	1,3-Cyclopentadiene	c542927
689	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
690	C₅H₆	3-Penten-1-yne, (E)-	c2004695
691	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
692	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
693	C₅H₆	Cyclopropylacetylene	c6746947
694	C₅H₇	1,3-pentadienyl radical	pdyl
695	C₅H₇	cyclopentenyl radical	cpyl
696	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
697	C₅H₈	1,2-Pentadiene	c591957
698	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
699	C₅H₈	1,3-Pentadiene, (E)-	c2004708
700	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
701	C₅H₈	1,4-Pentadiene	c591935
702	C₅H₈	1-pentyne	a1pentyne
703	C₅H₈	2,3-Pentadiene	c591968
704	C₅H₈	Cyclobutane, methylene-	c1120565
705	C₅H₈	Cyclopentene	c142290
706	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
707	C₅H₁₀	1-Butene, 2-methyl-	c563462
708	C₅H₁₀	2-Butene, 2-methyl-	c513359
709	C₅H₁₀	2-Pentene, (E)-	c646048
710	C₅H₁₀	2-Pentene, (Z)-	c627203
711	C₅H₁₀	Cyclopentane	c287923
712	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
713	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
714	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
715	C₅H₁₂	Butane, 2-methyl-	buta2
716	C₅H₁₂	Pentane	pentane
717	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
718	Si(CH₃)₄	tetramethylsilane	tms
719	N₂O₃	Dinitrogen trioxide	n2o3
720	C₃H₂N₂	Malononitrile	c3h2n2
721	C₂H₃N₃	1H-1,2,4-Triazole	c288880
722	C₃H₄N₂	1H-Pyrazole	1hpyraz
723	C₄H₅N	(E)-2-Butenenitrile	c627269
724	C₄H₅N	(Z)-2-Butenenitrile	c1190767
725	C₄H₅N	2H-pyrrole	pyrrole2
726	C₄H₅N	3H-pyrrole	pyrrole3
727	C₄H₅N	Cyclopropanecarbonitrile	c5500210
728	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
729	C₃H₆N₂	3-Aminopropionitrile	c151188
730	C₅H₈	Bicyclo[2.1.0]pentane	c185944
731	C₅H₈	Spiropentane	c157404
732	C₄H₉N	Cyclobutylamine	cbam
733	C₄H₉N	Pyrrolidine	pyrrolidine
734	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
735	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
736	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
737	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
738	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
739	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
740	C₃O₂⁺	Carbon suboxide cation	c3o2+
741	CaCO₃	Calcium Carbonate	caco3
742	ONONO	Nitrosyl nitrite	onono
743	PO₄^---	phosphate	po4---
744	SO₄^--	sulfate	so4--
745	HOONO₂	peroxy nitric acid	hoono2
746	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
747	C₃H₂O₂	Propiolic acid	c3h2o2
748	CHOCOOH	oxo acetic acid	oaa
749	H₂SO₄	Sulfuric acid	h2so4
750	H₂SeO₄	Selenic acid	h2seo4
751	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
752	CH₃NO₃	Methyl nitrate	ch3no3
753	H₃PO₄	Phosphoric Acid	h3po4
754	C₄H₄O	Furan	furan
755	C₄H₄O⁺	Furan cation	furan+
756	C₄H₄S	Thiophene	furans
757	C₃H₄O₂	β–Propiolactone	beta
758	C₃H₄O₂	2-Propenoic acid	propenoic2
759	C₃H₄O₂	Methyl glyoxal	megly
760	C₃H₄O₂	propanedial	propanedial
761	C₃H₄O₂	propenalol	propenalol
762	HOCHCCHOH	allenediol	aldiol
763	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
764	C₂H₄O₃	trioxolane124	triox
765	HOCH₂COOH	Hydroxyacetic acid	hac
766	CH₂CHCONH₂	Acrylamide	c79061
767	CH₅N₃S	Hydrazinecarbothioamide	c79196
768	H₂NCH₂COOH	Glycine	glycine
769	C₄H₆O	cis-2-butenal	butenal2c
770	C₄H₆O	Cyclobutanone	cbutone
771	C₄H₆O	Furan, 2,3-dihydro-	furan23h
772	C₄H₆O	Furan, 2,5-dihydro-	furan25h
773	CH₂CHOCHCH₂	Vinyl ether	vinylether
774	CHOCHCHCH₃	2-Butenal	butenal2
775	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
776	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
777	C₂H₆N₂O	Urea, methyl-	c598505
778	C₃H₆O₂	1,3-Dioxolane	dioxolane
779	CH₃COOCH₃	methyl acetate	aame
780	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
781	C₃H₇NO	dimethylformamide	dmf
782	C₃H₇NO	Propanamide	propanam
783	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
784	C₄H₈O	Cyclobutanol	c2919235
785	C₄H₈O	Furan, tetrahydro-	thf
786	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
787	CH₃COCH₂CH₃	2-Butanone	buta2one
788	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
789	CHOCH₂CH₂CH₃	Butanal	butanal
790	C₃H₈O₂	1,3-Propanediol	c504632
791	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
792	C₃H₈O₂	Methane, dimethoxy-	c109875
793	C₃H₈O₂	Propylene glycol	c57556
794	C₃H₈S₂	1,3-Propanedithiol	c109808
795	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
796	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
797	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
798	C₄H₁₀O	Propane, 2-methoxy-	c598538
799	C₄H₁₀O⁺	1-Butanol cation	butanol1+
800	C₂H₅SC₂H₅	Diethyl sulfide	etset
801	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
802	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
803	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
804	FNO₃	Fluorine nitrate	fno3
805	ClONO₂	Chlorine nitrate	clono2
806	TiCl₄	Titanium tetrachloride	ticl4
807	ClO₄^-	perchlorate anion	clo4-
808	BF₄^-	tetrafluoroboron anion	bf4-
809	ClFO₃	Perchloryl fluoride	clfo3
810	SO₂F₂	Sulfuryl fluoride	so2f2
811	SO₂Cl₂	Sulfuryl chloride	so2cl2
812	F₃NO	Nitrogen trifluoride oxide	f3no
813	F₃PO	Phosphoryl fluoride	pf3o
814	Cl₃PO	Phosphoryl chloride	pcl3o
815	CF₄	Carbon tetrafluoride	cf4
816	SiF₄	Silicon tetrafluoride	sif4
817	CFCl₃	Trichloromonofluoromethane	cfcl3
818	CCl₄⁺	Carbon tetrachloride cation	ccl4+
819	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
820	SiCl₄	Silane, tetrachloro-	sicl4
821	CF₃I	trifluoroiodomethane	cf3i
822	CBrCl₃	Methane, bromotrichloro-	cbrcl3
823	GeCl₄	Germanium Tetrachloride	gecl4
824	CBr₃I	tribromoiododmethane	cbr3i
825	C₂HF₃	Trifluoroethylene	c2hf3
826	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
827	CHClCCl₂	Trichloroethylene	chclccl2
828	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
829	HClO₄	perchloric acid	hclo4
830	HSO₃F	Fluorosulfonic acid	hso3f
831	CF₃OH	trifluoromethanol	cf3oh
832	CHClCCHCl	1,3-dichloroallene	chclcchcl
833	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
834	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
835	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
836	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
837	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
838	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
839	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
840	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
841	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
842	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
843	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
844	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
845	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
846	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
847	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
848	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
849	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
850	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
851	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
852	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
853	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
854	C₄H₉F	1-fluorobutane	butaf1
855	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
856	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
857	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
858	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
859	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
860	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
861	C₆H₄	Benzyne	benzyne
862	C₆H₅	phenyl	phenyl
863	C₆H₅^-	phenyl anion	phenyl-
864	C₆H₆	2,4-Hexadiyne	hexadiyne
865	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
866	C₆H₆⁺	Benzene cation	c6h6+
867	C₆H₈	(E)-hexa-1,3,5-triene	c821078
868	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
869	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
870	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
871	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
872	C₆H₈	3-Methylenecyclopentene	c930267
873	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
874	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
875	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
876	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
877	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
878	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
879	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
880	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
881	C₆H₁₀	1-Hexyne	hexyne1
882	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
883	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
884	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
885	C₆H₁₀	2-Hexyne	c764352
886	C₆H₁₀	cyclohexene	cyclohexene
887	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
888	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
889	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
890	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
891	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
892	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
893	C₆H₁₂	(E)-2-Hexene	e2hexene
894	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
895	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
896	C₆H₁₂	(Z)-hex-2-ene	z2hexene
897	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
898	C₆H₁₂	3-methylenepentane	c760214
899	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
900	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
901	C₆H₁₂	Cyclohexane	cyclohexane
902	C₆H₁₂	Cyclopentane, methyl-	c96377
903	C₆H₁₂	Ethylcyclobutane	c4806615
904	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
905	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
906	C₆H₁₄	Hexane	hexane
907	C₆H₁₄	Pentane, 2-methyl-	penta2
908	C₆H₁₄	Pentane, 3-methyl-	penta3
909	C₄N₂	2-Butynedinitrile	c4n2
910	C₂H₂N₄	sym-tetrazine	ttz
911	C₃H₃N₃	1,3,5-Triazine	triazine135
912	CH₃N₅	5-Aminotetrazole	c4418615
913	C₄H₄N₂	1,3-Diazine	diazine13
914	C₄H₄N₂	Pyrazine	pyrazine
915	C₄H₄N₂	Pyridazine	pyridazine
916	C₄H₄N₂	Succinonitrile	c110612
917	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
918	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
919	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
920	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
921	C₅H₅N	E-2,4-pentadienenitrile	bdcn
922	C₅H₅N	Pyridine	pyridine
923	B₃N₃H₆	borazine	borazine
924	C₆H₆	Fulvene	fulvene
925	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
926	C₅H₇N	(E)-2-Pentenenitrile	c26294984
927	C₅H₇N	(E)-3-Pentenenitrile	c16529661
928	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
929	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
930	C₅H₇N	Cyclobutanecarbonitrile	c4426113
931	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
932	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
933	C₅H₉N	Pentanenitrile	c110598
934	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
935	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
936	C₅H₁₁N	Cyclopentanamine	cypentam
937	C₅H₁₁N	Piperidine	piper
938	C₄H₁₂N₂	1,2-Butanediamine	c4426486
939	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
940	Li₂CO₃	Lithium Carbonate	li2co3
941	Na₂CO₃	Sodium Carbonate	na2co3
942	C₂O₄^--	oxalate anion	c2o4
943	N₂O₄	Dinitrogen tetroxide	n2o4
944	C₂H₃NO₃	Oxamic acid	oxamic
945	C₄H₄O₂	2(5H)-Furanone	furanone
946	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
947	C₂H₄N₂O₂	Oxalamide	oxalamide
948	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
949	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
950	C₄H₅NO	3-Methylisoxazole	isox3m
951	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
952	C₄H₅NS	4-Methylthiazole	c693958
953	C₅H₆O	2-methylfuran	furan2m
954	C₅H₆O	3-Methylfuran	furan3m
955	C₅H₆S	Thiophene, 2-methyl-	c554143
956	C₅H₆S	Thiophene, 3-methyl-	c616444
957	C₄H₆O₂	2,3-Butanedione	c431038
958	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
959	C₄H₆O₂	Crotonic Acid	crot
960	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
961	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
962	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
963	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
964	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
965	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
966	C₄H₆OS	Vinyl sulfoxide	c1115157
967	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
968	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
969	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
970	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
971	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
972	C₄H₇NO	2-Pyrrolidinone	c616455
973	C₄H₇NO	Ethoxyacetonitrile	etoaccn
974	C₄H₇NO	Methacrylamide	c79390
975	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
976	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
977	C₃H₇ONO	Propyl nitrite	prono
978	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
979	CH₃CH(NH₂)COOH	Alanine	alanine
980	CH₃NHCH₂COOH	Sarcosine	sarcosine
981	NH₂CH₂CH₂COOH	β–alanine	betaalanine
982	NH₂COOC₂H₅	Urethane	urethane
983	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
984	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
985	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
986	NH₂CONHC₂H₅	Urea, ethyl-	c625525
987	C₄H₈O₂	1,3-Dioxane	dioxan13
988	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
989	C₄H₈O₂	1,4-Dioxane	dioxan14
990	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
991	C₄H₈OS	s-Ethyl thioacetate	c625605
992	C₃H₈O₃	1,2,3-Propanetriol	glycerin
993	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
994	C₄H₉NO	Butanamide	c541355
995	C₄H₉NO	Propanamide, 2-methyl-	c563837
996	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
997	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
998	C₅H₁₀O	2-Pentanone	mpk
999	C₅H₁₀O	Cyclopentanol	c96413
1000	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1001	C₅H₁₀O	Pentanal	pal
1002	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1003	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1004	C₅H₁₀S	Cyclopentanethiol	c1679078
1005	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1006	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1007	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1008	C₄H₁₀O₂	1,3-Butanediol	budiol13
1009	C₄H₁₀O₂	1,4-Butanediol	budiol14
1010	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1011	C₄H₁₀OS	Diethyl sulfoxide	c70291
1012	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1013	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1014	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1015	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1016	C₅H₁₂O	1-Pentanol	pentanol1
1017	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1018	C₅H₁₂O	2-Pentanol	peol2
1019	C₅H₁₂O	3-Pentanol	pentan3ol
1020	C₅H₁₂O	Butane, 1-methoxy-	meobu
1021	C₅H₁₂O	Propane, 1-ethoxy-	proet
1022	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1023	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1024	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1025	C₅H₁₂S	1-Pentanethiol	c110667
1026	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1027	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1028	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1029	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1030	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1031	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1032	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1033	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1034	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1035	B₂F₄	Diboron tetrafluoride	b2f4
1036	C₂F₄	Tetrafluoroethylene	c2f4
1037	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1038	C₂FCl₃	fluorotrichloroethene	c2fcl3
1039	C₂Cl₄	Tetrachloroethylene	c2cl4
1040	AsF₅	Arsenic pentafluoride	asf5
1041	PCl₅	Phosphorus pentachloride	pcl5
1042	SF₅	Sulfur pentafluoride	sf5
1043	SbCl₅	Antimony pentachloride	sbcl5
1044	BrF₅	bromine pentafluoride	brf5
1045	ClF₅	chlorinepentafluoride	clf5
1046	CF₃CHO	trifluoroacetaldehyde	cf3cho
1047	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1048	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1049	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1050	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1051	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1052	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1053	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1054	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1055	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1056	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1057	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1058	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1059	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1060	C₆H₅CH₂	benzyl radical	benzyl
1061	C₆H₅CH₃	toluene	toluene
1062	C₇H₈	cycloheptatriene	cht
1063	C₇H₈	Norbornadiene	norbor
1064	C₇H₈	Quadricyclane	qucy
1065	C₇H₁₂	Norbornane	nor
1066	C₇H₁₄	cycloheptane	c7h14
1067	C₇H₁₆	2-methylhexane	2mhex
1068	C₇H₁₆	3-methylhexane	hex3m
1069	C₇H₁₆	heptane	heptane
1070	C₆H₇N	2-Methylpyridine	mp
1071	C₆H₅NH₂	aniline	aniline
1072	C₆H₁₃N	2-Methylpiperidine	pip2m
1073	C₆H₁₃N	cyclohexanamine	cham
1074	C₆H₁₅N	triethylamine	tea
1075	N₂O₅	Dinitrogen pentoxide	n2o5
1076	C₄H₂O₃	Maleic Anhydride	malan
1077	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1078	C₆H₅O	phenoxy radical	phenoxy
1079	C₅H₅NO	2(1H)-Pyridinone	c72762006
1080	C₅H₅NO	2(3H)-Pyridinone	c9000048
1081	C₅H₅NO	2(5H)-Pyridinone	c9000037
1082	C₅H₅NO	2-Pyridinol	c109104
1083	C₅H₅NO	3(2H)-Pyridinone	c9000004
1084	C₅H₅NO	3(4H)-Pyridinone	c9000026
1085	C₅H₅NO	3(6H)-Pyridinone	c9000015
1086	C₅H₅NO	3-Pyridinol	c109002
1087	C₅H₅NO	4(1H)-Pryidinone	c9000060
1088	C₅H₅NO	4(3H)-Pryidinone	c9000059
1089	C₅H₅NO	4-Pyridinol	c626642
1090	C₆H₅OH	phenol	phenol
1091	C₆H₆O	2,4-Cyclohexadienone	c24599573
1092	C₆H₅SH	Benzenethiol	phsh
1093	C₄H₈O₂S	Sulfolane	sulfolane
1094	CH(C₂H₃)₃	trivinyl methane	tvm
1095	C₆H₁₀O	cyclohexanone	chexo
1096	C₆H₁₂O	hexanal	c6h12o
1097	C₃H₇OC₃H₇	di-n-propyl ether	propr
1098	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1099	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1100	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1101	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1102	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1103	C₆H₅F	Fluorobenzene	bzf
1104	C₆H₅Cl	chlorobenzene	bzcl
1105	C₆H₅Br	bromobenzene	bzbr
1106	C₆H₅CCH	phenylacetylene	phac
1107	C₈H₆	benzocyclobutadiene	bcbd
1108	C₈H₆	Pentalene	pentalene
1109	C₆H₅CHCH₂	Styrene	styrene
1110	C₈H₈	cyclooctatetraene	cot
1111	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1112	CH₃C₆H₄CH₃	meta-xylene	mxylene
1113	CH₃C₆H₄CH₃	paraxylene	pxylene
1114	C₈H₁₈	Octane	c8h18
1115	C₆H₅CN	phenyl cyanide	phcn
1116	C₄O₄^--	squarate dianion	c4o4--
1117	S₈	Octasulfur	s8
1118	C₆H₄O₂	parabenzoquinone	pbq
1119	C₄H₄N₂O₂	Uracil	uracil
1120	C₆H₅OCH₃	Anisole	anisole
1121	C₆H₁₂O₂	Methyl pivalate	c598981
1122	C₆H₁₂O₂	Hexanoic acid	hexa
1123	C₄F₄	tetrafluorcyclobutadiene	c4f4
1124	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1125	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1126	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1127	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1128	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1129	C₂F₆	hexafluoroethane	c2f6
1130	IF₇	Iodine heptafluoride	if7
1131	C₆H₄F₂	metadifluorobenzene	mdfb
1132	C₆H₄F₂	orthodifluorobenzene	odfb
1133	C₉H₈	Indene	indene
1134	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1135	C₉H₁₂	n-propyl benzene	prbz
1136	C₅H₄N₄	purine	purine
1137	C₈H₇N	Indole	indole
1138	C₆H₅NO₂	Nitrobenzene	c6h5no2
1139	C₆H₅COOH	benzoic acid	benzo
1140	CH₃COC₆H₅	acetophenone	acph
1141	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1142	C₁₀H₁₆	adamantane	adamantane
1143	C₆N₄	Tetracyanoethylene	tcne
1144	C₆N₄^-	tetracyanoethylene anion	tcne-
1145	C₄F₆	perfluorobutadiene	c4f6
1146	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1147	C₃F₈	perfluoropropane	c3f8
1148	Fe(CO)₅	Iron pentacarbonyl	ipc
1149	Fe(C₅H₅)₂	ferrocene	fecp2
1150	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1151	C₁₂H₈	Acenaphthylene	acenaph
1152	C₁₂H₁₀	biphenyl	biphenyl
1153	C₁₂H₁₀	Heptalene	heptalene
1154	C₆F₆	hexafluorobenzene	c6f6
1155	C₁₄H₁₀	Anthracene	anth
1156	C₁₄H₁₀	Phenanthrene	phenanthrene
1157	C₁₆H₁₀	Pyrene	pyrene
1158	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