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

List of which calculations are completed at B2PLYP /3-21G

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	K	Potassium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	KH	Potassium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Mg	Magnesium atom	¹S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	TiH	Titanium monohydride	⁴Φ	C_∞v
22	ZnH⁺	Zinc, protonated
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	B	Boron atom	²P	K_h
26	Al	Aluminum atom	²P	K_h
27	Al^-	Aluminum atom anion	³P	K_h
28	Al⁺	Aluminum atom cation	¹S	K_h
29	Sc	Scandium atom	²D	K_h
30	Sc⁺	Scandium cation	³D	K_h
31	Ga	Gallium atom	²P
32	Ga^-	Gallium atom anion	³P	O_h
33	Ga⁺	Gallium atom cation	¹S
34	BH	Boron monohydride	¹Σ	C_∞v
35	BH	Boron monohydride	³Π	C_∞v
36	ScH	Scandium monohydride	¹Σ	C_∞v
37	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
38	GaH	Gallium monohydride	¹Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₃⁺	boron trihydride cation	²B₂	C_2v
41	BH₃⁺	boron trihydride cation		C_2v
42	AlH₃	aluminum trihydride	¹A₁^'	D_3h
43	AlH₃^-	aluminum trihydride anion		C_3v
44	ScH₃	Scandium trihydride	¹A₁^'	D_3h
45	ScH₃	Scandium trihydride	¹A₁	C_3v
46	BH₄	borohydride	²B₂	C_2v
47	BH₄^-	borohydride anion	¹A₁	T_d
48	C	Carbon atom	³P₀	K_h
49	C^-	Carbon atom anion	²D	K_h
50	Si	Silicon atom	³P	K_h
51	Si	Silicon atom	¹S	K_h
52	Si^-	Silicon atom anion	⁴S	K_h
53	Ge	Germanium atom	³P	K_h
54	Ge^-	Germanium anion	⁴S	K_h
55	Ge⁺	Germanium cation	²P	K_h
56	Sn	Tin atom
57	Sn⁺	Tin cation
58	CH	Methylidyne	²Π_1/2	C_∞v
59	SiH	Silylidyne	²Π	C_∞v
60	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
61	GeH	germylidene	²Π	C_∞v
62	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
63	CH₂	Methylene	³B₁	C_2v
64	CH₂	Methylene	³Σ_G	D_∞h
65	CH₂	Methylene	¹A₁	C_2v
66	CH₂^-	methylene anion	²B₁	C_2v
67	CH₂⁺	methylene cation	²A₁	C_2v
68	CH₂⁺	methylene cation	²Π	D_∞h
69	GeH₂	germylene	¹A₁	C_2v
70	CH₃	Methyl radical	²A₁	D_3h
71	CH₃^-	methyl anion	¹A₁	C_3v
72	CH₃⁺	methyl cation	¹A₁^'	D_3h
73	SiH₃	Silyl radical	²A₁	C_3v
74	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
75	GeH₃	Germyl radical	²A₁	C_3v
76	GeH₃⁺	germyl cation	¹A₁^'	D_3h
77	CH₄	Methane	¹A₁	T_d
78	CH₄^-	Methane anion	²A₁	T_d
79	CH₄^-	Methane anion	²A₁	C_3v
80	SiH₂D₂	silane-d2
81	SiH₄	Silane	¹A₁	T_d
82	GeH₄	Germane	¹A₁	T_d
83	SnH₄	Stannane
84	SiH₅⁺	Silane, protonated
85	N	Nitrogen atom	⁴S	K_h
86	P	Phosphorus atom	⁴S	K_h
87	V	Vanadium atom	⁴F	K_h
88	V⁺	Vanadium atom cation	⁵D	K_h
89	As	Arsenic atomic	⁴S	K_h
90	As^-	Arsenic anion	³P	K_h
91	As⁺	Arsenic cation	³P	K_h
92	Sb	Antimony atom
93	PH	phosphorus monohydride	³Σ^-	C_∞v
94	AsH	Arsenic monohydride	³Σ	C_∞v
95	SbH	Antimony monohydride
96	NH₂	Amino radical	²B₁	C_2v
97	NH₂⁺	Amino cation	³B₁	C_2v
98	NH₂⁺	Amino cation	¹A₁	C_2v
99	NH₃	Ammonia	¹A₁	C_3v
100	NH₃^-	Ammonia anion	²A₁	C_3v
101	NH₃⁺	ammonia cation	²A₂^"	D_3h
102	PH₃	Phosphine	¹A₁	C_3v
103	PH₃⁺	Phosphine cation	²A₁	C_3v
104	AsH₃	Arsine	¹A₁	C_3v
105	AsH₃⁺	Arsine cation	²A₁	C_3v
106	SbH₃	Stibine
107	AsH₄⁺	Arsonium
108	NH₄	Ammonium radical
109	NH₄⁺	ammonium cation	¹A₁	T_d
110	PH₄	Phosphoranyl radical
111	PH₄⁺	phosphonium cation
112	O	Oxygen atom	³S	K_h
113	S	Sulfur atom	³P	K_h
114	S	Sulfur atom
115	S^-	Sulfur atom anion	²P	K_h
116	S⁺	Sulfur atom cation	⁴S	K_h
117	Se	Selenium atom	³P	K_h
118	Se^-	Selenium atom anion	²P	K_h
119	Se⁺	Selenium atom cation	⁴S	K_h
120	Te	Tellurium atom
121	Te⁺	Tellurium atom cation
122	OH	Hydroxyl radical	²Π	C_∞v
123	OH^-	hydroxide anion	¹Σ	C_∞v
124	OH⁺	hydoxyl cation	³Σ	C_∞v
125	HS	Mercapto radical	²Π	C_∞v
126	HS^-	mercapto anion	¹Σ	C_∞v
127	HS⁺	sulfur monohydride cation	³Σ	C_∞v
128	CrH	Chromium hydride	⁶Σ	C_∞v
129	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
130	HSe	Selenium monohydride	²Π	C_∞v
131	HSe^-	selenium monohydride anion	¹Σ	C_∞v
132	HSe⁺	selenium monohydride cation	³Σ	C_∞v
133	TeH	Telluryl radical
134	H₂O	Water	¹A₁	C_2v
135	H₂O^-	water anion	²A₁	C_2v
136	H₂O^-	water anion	²A^'	C_s
137	H₂O⁺	water cation	²B₁	C_2v
138	HDO	Water-d1	¹A₁	C_2v
139	H₂S	Hydrogen sulfide	¹A₁	C_2v
140	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
141	H₂Se	Hydrogen selenide	¹A₁	C_2v
142	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
143	H₂Te	Hydrogen Telluride
144	H₃O⁺	hydronium cation	¹A₁	C_3v
145	H₃S⁺	Sulfonium cation	¹A₁	C_3v
146	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
147	F	Fluorine atom	²P	K_h
148	F^-	Fluorine atom anion	¹S	K_h
149	F⁺	Fluorine atom cation	³S	K_h
150	F⁺	Fluorine atom cation	¹D	K_h
151	Cl	Chlorine atom	²P	K_h
152	Cl^-	Chlorine atom anion	¹S	K_h
153	Cl⁺	Chlorine atom cation	³P	K_h
154	Cl⁺	Chlorine atom cation	¹D	K_h
155	Br	Bromine atom	²P	K_h
156	Br^-	Bromine atom anion	¹S	K_h
157	Br⁺	Bromine atom cation	³P	K_h
158	I^-	Iodine atom anion	¹S	K_h
159	I⁺	Iodine atom cation	³P	K_h
160	HF	Hydrogen fluoride	¹Σ	C_∞v
161	HF^-	hydrogen fluoride anion	²Σ	C_∞v
162	HF⁺	hydrogen fluoride cation	²Π	C_∞v
163	HCl	Hydrogen chloride	¹Σ	C_∞v
164	HCl^-	hydrogen chloride anion	²Σ	C_∞v
165	HCl⁺	hydrogen chloride cation	²Π	C_∞v
166	HBr	hydrogen bromide	¹Σ	C_∞v
167	HBr^-	hydrogen bromide anion	²Σ	C_∞v
168	HBr⁺	hydrogen bromide cation	²Π	C_∞v
169	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
170	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
171	Ne	Neon atom	¹S	K_h
172	Ne	Neon atom
173	Kr	Krypton atom	¹S	K_h
174	Kr⁺	Krypton cation	²P	K_h
175	Xe	Xenon atom	¹S	K_h
176	HeLi⁺	Helium Lithium cation
177	NeH	neon hydrogen	²Σ	C_∞v
178	ArH⁺	Argon hydride cation	¹Σ	C_∞v
179	KrH⁺	Protonated Krypton	¹Σ	C_∞v
180	XeH⁺	Xenon, protonated	¹Σ	C_∞v
181	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
182	NaLi	lithium sodium	¹Σ	C_∞v
183	Na₂	Sodium diatomic	¹Σ_g	D_∞h
184	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
185	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
186	NaK⁺	Sodium Potassium diatomic cation		1
187	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
188	BeMg	Beryllium Magnesium	¹Σ	C_∞v
189	LiB	Lithium boride	³Π	C_∞v
190	LiAl	Lithium Aluminum
191	NaAl	Sodium aluminum	¹Σ	C_∞v
192	BeB	Beryllium monoboride	²Π	C_∞v
193	B₂	Boron diatomic	³Σ_g	D_∞h
194	B₂	Boron diatomic	¹Σ_g	D_∞h
195	B₂	Boron diatomic	⁵Σ_u	D_∞h
196	B₂⁺	Boron diatomic cation	²Π	D_∞h
197	BAl	Boron Aluminum	³Σ	C_∞v
198	BGa	Boron Gallium	³Σ	C_∞v
199	AlGa	Aluminum Gallium	³Σ	C_∞v
200	AlGa	Aluminum Gallium	¹Σ	C_∞v
201	Ga₂	Gallium diatomic	³P_iu
202	HBBH	Diborane(2)	³Σ_G	D_∞h
203	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
204	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
205	B₂H₆	Diborane	¹A_g	D_2h
206	B₂H₆⁺	Diborane cation
207	Al₂H₆	dialane	¹A_G	D_2h
208	Ga₂H₆	digallane	¹A_G	D_2h
209	BeC	Beryllium Carbide	³Σ^-	C_∞v
210	BeC	Beryllium Carbide
211	CaC	Calcium monocarbide
212	AlC	Aluminum carbide	⁴Σ	C_∞v
213	BSi	Boron silicide	⁴Σ	C_∞v
214	BSi	Boron silicide	²Σ	C_∞v
215	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
216	C₂	Carbon diatomic	³Σ_g^-
217	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
218	SiC	silicon monocarbide	³Σ	C_∞v
219	SiC	silicon monocarbide	¹Σ	C_∞v
220	GeC	Germanium monocarbide	¹Σ	C_∞v
221	SiGe	Silicon Germanium
222	C₂H	Ethynyl radical	²Σ	C_∞v
223	C₂H^-	Ethynyl anion	¹Σ	C_∞v
224	C₂H₂	Acetylene	¹Σ_g	D_∞h
225	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
226	C₂H₂⁺	acetylene cation
227	H₂CC^-	vinylidene anion
228	HCCH^-	acetylene anion
229	HCCH^-	acetylene anion
230	Si₂H₂	disilyne
231	Si₂H₂	disilyne
232	Si₂H₂	disilyne
233	Si₂H₂	disilyne
234	CH₃Li	methyl lithium	¹A₁	C_3v
235	CH₂BH	methyleneborane	¹A₁	C_2v
236	C₂H₃	vinyl	²A^'	C_s
237	C₂H₃^-	vinyl anion	¹A^'	C_s
238	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
239	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
240	C₂H₄	Ethylene	¹A_g	D_2h
241	C₂H₄^-	Ethylene anion	²A_g	C_2h
242	C₂H₄⁺	Ethylene cation	²B₃	D₂
243	Si₂H₄	Disilene
244	Si₂H₄	Disilene
245	Si₂H₄	Disilene
246	CH₃BH₂	methylborane	¹A^'	C_s
247	C₂H₅	Ethyl radical	²A^'	C_s
248	C₂H₅^-	Ethyl anion	¹A^'	C_s
249	C₂H₆	Ethane	¹A_1g	D_3d
250	C₂H₆⁺	ethane cation	²A_g	C_i
251	Si₂H₆	disilane	¹E_u	D_3d
252	LiN	Lithium Nitride	³Σ	C_∞v
253	LiP	Lithium monophosphide
254	LiP	Lithium monophosphide
255	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
256	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
257	MgN	Magnesium Nitride
258	MgN	Magnesium Nitride
259	BP	Boron monophosphide	³Π	C_∞v
260	BP	Boron monophosphide	¹Σ	C_∞v
261	AlP	Aluminum monophosphide	³Σ	C_∞v
262	AlP	Aluminum monophosphide	³Π	C_∞v
263	AlP	Aluminum monophosphide	¹Σ	C_∞v
264	GaP	Gallium monophosphide	³Σ	C_∞v
265	GaP	Gallium monophosphide	¹Σ	C_∞v
266	GaAs	Gallium arsenide	³Π
267	GaAs	Gallium arsenide	¹Σ
268	BN	boron nitride	³Π	C_∞v
269	BN	boron nitride	¹Σ	C_∞v
270	CN	Cyano radical	²Σ	C_∞v
271	CN^-	cyanide anion	¹Σ	C_∞v
272	SiP	Silicon monophosphide	²Π	C_∞v
273	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
274	N₂	Nitrogen diatomic
275	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
276	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
277	PN	Phosphorus mononitride	¹Σ	C_∞v
278	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
279	HCN	Hydrogen cyanide	¹Σ	C_∞v
280	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
281	HNC⁺	hydrogen isocyanide cation
282	HCP⁺	Phosphaethyne cation
283	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
284	LiNH₂	lithium amide
285	HBNH	Boranimine	¹Σ	C_∞v
286	H₂NN	Isodiazene
287	N₂H₂	(E)-diazene	¹A_g	C_2h
288	N₂H₂	(Z)-Diazene	¹A₁	C_2v
289	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
290	CH₂NH	Methanimine	¹A^'	C_s
291	CH₂NH⁺	Methanimine cation
292	CHNH₂	aminomethylene
293	CHNH₂⁺	Aminocarbene cation
294	CH₂PH	Phosphaethene	¹A^'	C_s
295	BH₂NH₂	Boranamine
296	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
297	N₂H₄	Hydrazine	¹A	C₂
298	N₂H₄⁺	hydrazine cation	²A_G	C_2h
299	CH₃NH₂	methyl amine	¹A^'	C_s
300	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
301	SiH₃NH₂	Silane, amino
302	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
303	BH₃PH₃	borane phosphine
304	BH₃NH₃	borane ammonia	¹A₁	C_3v
305	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
306	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
307	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
308	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
309	N₂H₇⁺	ammonia ammonium dimer
310	LiO	lithium oxide	²Σ	C_∞v
311	LiS	Lithium monosulfide	²Π	C_∞v
312	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
313	NaO	sodium monoxide	²Σ	C_∞v
314	KO	Potassium monoxide	²Σ	C_∞v
315	KO⁺	Potassium monoxide cation	³Σ	C_∞v
316	NaS	Sodium sulfide	²Π	C_∞v
317	LiSe	Lithium monoselenide
318	CaO	Calcium monoxide	¹Σ	C_∞v
319	CaS	Calcium sulfide	¹Σ	C_∞v
320	BO	boron monoxide	²Σ	C_∞v
321	ScO	Scandium monoxide	²Σ	C_∞v
322	GaO	Gallium monoxide	²Σ	C_∞v
323	GaS	Gallium monosulfide
324	CO	Carbon monoxide	¹Σ	C_∞v
325	CO^-	carbon monoxide anion	²Π	C_∞v
326	CO⁺	carbon monoxide cation	²Σ	C_∞v
327	SiO	Silicon monoxide	¹Σ	C_∞v
328	SiS	silicon monosulfide	¹Σ	C_∞v
329	TiO	Titanium monoxide	³Δ	C_∞v
330	CSe	Carbon monoselenide	¹Σ	C_∞v
331	GeO	Germanium monoxide	¹Σ	C_∞v
332	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
333	GeS	Germanium monosulfide	¹Σ	C_∞v
334	SiSe	Silicon Monoselenide
335	SiSe⁺	Silicon Monoselenide cation
336	GeSe	Germanium monoselenide
337	NO	Nitric oxide	²Π	C_∞v
338	NO^-	nitric oxide anion	³Σ	C_∞v
339	NO⁺	nitric oxide cation	¹Σ	C_∞v
340	NS	Mononitrogen monosulfide	²Π	C_∞v
341	PO	Phosphorus monoxide	²Π	C_∞v
342	PS	phosphorus sulfide	²Σ	C_∞v
343	VO	Vanadium monoxide	⁴Σ^-
344	NSe	Nitrogen monoselenide	²Π	C_∞v
345	AsS	Arsenic monosulfide	²Π	C_∞v
346	PSe	Phosphorus monoselenide	²Π	C_∞v
347	AsSe	Arsenic monoselenide	²Π	C_∞v
348	O₂	Oxygen diatomic	³Σ_g	D_∞h
349	O₂^-	oxygen diatomic anion	²Π	D_∞h
350	O₂^--	dioxygen dianion
351	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
352	SO	Sulfur monoxide	³Σ	C_∞v
353	SO	Sulfur monoxide	¹Σ	C_∞v
354	SO⁺	sulfur monoxide cation	²Π	C_∞v
355	S₂	Sulfur diatomic	³Σ_g	D_∞h
356	SeO	Selenium monoxide	³Σ	C_∞v
357	TeO	Tellurium monoxide
358	Se₂	Selenium diatomic	³Σ_g	D_∞h
359	Te₂	Tellurium diatomic
360	LiOH	lithium hydroxide	¹Σ	C_∞v
361	KOH	Potassium hydroxide	¹Σ	C_∞v
362	BeOH	beryllium monohydroxide	²A^'	C_s
363	BeOH	beryllium monohydroxide	²Σ	C_∞v
364	HBO	Boron hydride oxide	¹Σ	C_∞v
365	HBS	hydrogen boron sulfide	¹Σ	C_∞v
366	COH	Hydroxymethylidyne
367	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
368	HCO	Formyl radical	²A^'	C_s
369	HCO^-	formyl anion	¹A^'	C_s
370	HCO⁺	Formyl cation	¹Σ	C_∞v
371	HNO	Nitrosyl hydride	¹A^'	C_s
372	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
373	NOH	Hydroxyimidogen	³A^"	C_s
374	NOH⁺	O-protonated nitric oxide	²A^'	C_s
375	HO₂	Hydroperoxy radical	²A^"	C_s
376	HO₂⁺	Hydroperoxy cation	³A^"	C_s
377	HSO⁺	Sulfur Monoxide, S-protonated
378	SOH	Sulfur Hydroxide
379	SOH⁺	Sulfur Monoxide, protonated
380	H₂CO	Formaldehyde	¹A₁	C_2v
381	H₂CO^-	formaldehyde anion	²A^'	C_s
382	H₂CO^-	formaldehyde anion
383	H₂CO⁺	formaldehyde cation	²B₂	C_2v
384	H₂CS	Thioformaldehyde	¹A₁	C_2v
385	H₂CS^-	thioformaldehyde anion
386	H₂CS^-	thioformaldehyde anion
387	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
388	H₂CSe	Selenoformaldehyde
389	H₂NO	nitroxide	²B₁	C_2v
390	H₂NO	nitroxide	²A^'	C_s
391	H₂O₂	Hydrogen peroxide	¹A	C₂
392	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
393	H₂OO	water oxide
394	HOSH	hydrogen thioperoxide
395	H₂S₂	Disulfane	¹A	C₂
396	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
397	H₂Se₂	hydrogen diselenide
398	CH₂OH	Hydroxymethyl radical	²A	C₁
399	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
400	CH₃O^-	methoxy anion	¹A₁	C_3v
401	CH₃O⁺	Methoxy cation	³A₁	C_3v
402	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
403	NH₂OH	hydroxylamine	¹A^'	C_s
404	NH₂OH⁺	Hydroxylamine cation
405	NH₂SH	Thiohydroxylamine
406	NH₂SH	Thiohydroxylamine
407	NH₃S	sulfidoazane
408	CH₃OH	Methyl alcohol	¹A^'	C_s
409	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
410	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
411	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
412	CH₃SH	Methanethiol	¹A^'	C_s
413	CH₃SH⁺	Methanethiol cation	²A^"	C_s
414	SiH₃OH	silanol
415	NH₂OH₂⁺	protonated hydroxylamine
416	NH₃OH⁺	N-protonated hydroxylamine
417	H₂OH₂O	water dimer	¹A^'	C_s
418	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
419	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
420	LiF	lithium fluoride	¹Σ	C_∞v
421	LiCl	lithium chloride	¹Σ	C_∞v
422	NaF	sodium fluoride	¹Σ	C_∞v
423	NaF⁺	sodium fluoride cation	²Σ	C_∞v
424	NaCl	Sodium Chloride	¹Σ	C_∞v
425	LiBr	Lithium Bromide	¹Σ	C_∞v
426	LiI	Lithium Iodide
427	NaI	Sodium Iodide
428	LiF⁺	lithium fluoride cation	²Π	C_∞v
429	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
430	TiCl	Titanium Monochloride	⁴Σ	C_∞v
431	ZnF	Zinc monofluoride	²Σ	C_∞v
432	CaBr	Calcium monobromide
433	BF	Boron monofluoride	¹Σ	C_∞v
434	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
435	AlCl	Aluminum monochloride	¹Σ	C_∞v
436	ScF	Scandium monofluoride	¹Σ	C_∞v
437	GaF	Gallium monofluoride	¹Σ	C_∞v
438	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
439	AlBr	Aluminum monobromide
440	GaCl	Gallium monochloride	¹Σ_G	C_∞v
441	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
442	AlI	Aluminum monoiodide
443	GaBr	Gallium monobromide
444	CF	Fluoromethylidyne	²Π	C_∞v
445	SiF	silicon monofluoride	²Π	C_∞v
446	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
447	SiCl	Clorosilylidyne	²Π	C_∞v
448	CBr	Carbon monobromide	²Π	C_∞v
449	GeF	Germanium monofluoride	²Π	C_∞v
450	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
451	GeCl	Germanium monochloride	²Π	C_∞v
452	GeCl⁺	Germanium monochloride cation
453	SiBr	Silicon monobromide	²Π	C_∞v
454	SiBr⁺	Silicon monobromide cation
455	NCl	nitrogen monochloride	³Σ	C_∞v
456	AsF	Arsenic monofluoride	³Σ	C_∞v
457	AsCl	Arsenic monochloride	³Σ	C_∞v
458	PBr	Phosphorus monobromide
459	FO	Oxygen monofluoride	²Π	C_∞v
460	ClO	Monochlorine monoxide	²Π	C_∞v
461	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
462	SF	Monosulfur monofluoride	²Π	C_∞v
463	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
464	SCl	sulfur monochloride	²Π	C_∞v
465	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
466	BrO	Bromine monoxide	²Π	C_∞v
467	BrO⁺	Bromine monoxide cation
468	SeF	Selenium monofluoride	²Π	C_∞v
469	SBr	Sulfur monobromide radical
470	SBr⁺	Sulfur monobromide cation
471	SeCl	Selenium monochloride	²Π	C_∞v
472	IO	Iodine monoxide
473	SeBr	Selenium monobromide
474	BrCl	Bromine monochloride	¹Σ	C_∞v
475	F₂	Fluorine diatomic	¹Σ_g	D_∞h
476	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
477	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
478	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
479	ClF⁺	clorine monofluoride cation	²Π	C_∞v
480	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
481	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
482	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
483	BrF	Bromine monofluoride	¹Σ	C_∞v
484	IF	Iodine monofluoride	¹Σ	C_∞v
485	Br₂	Bromine diatomic	¹Σ_g	D_∞h
486	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
487	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
488	ICl	Iodine monochloride	¹Σ	C_∞v
489	IBr	Iodine monobromide	¹Σ	C_∞v
490	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
491	HCF	Fluoromethylene	¹A^'	C_s
492	HCF	Fluoromethylene	³A^"	C_s
493	HSiF	fluorosilylene
494	HSiCl	Chlorosilylene
495	HSiBr	monobromosilylene
496	HOF	Hypofluorous acid	¹A^'	C_s
497	HOCl	hypochlorous acid	¹A^'	C_s
498	HOCl⁺	hypochlorous acid cation
499	HOBr	Hypobromous acid	¹A^'	C_s
500	HOI	Hypoiodous acid
501	F₂H⁺	Fluorine, protonated	¹A^'	C_s
502	ClFH⁺	Chlorine fluoride, F-protonated
503	FClH⁺	Chlorine fluoride, Cl-protonated
504	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
505	CH₂Br	bromomethyl radical
506	CH₂F	fluoromethyl radical	²A	C_s
507	CH₂F⁺	fluoromethyl cation
508	CH₂Cl⁺	chloromethyl cation
509	CH₂Cl	chloromethyl radical	²A^'	C_s
510	CH₂Cl	chloromethyl radical	²B₁	C_2v
511	NH₂Cl	chloramine	¹A^'	C_s
512	CH₃F⁺	methyl fluoride cation
513	CD₃F	methylfluoride-d3	¹A₁	C_3v
514	CH₃F	Methyl fluoride	¹A₁	C_3v
515	CH₃Cl	Methyl chloride	¹A₁	C_3v
516	CH₃Cl⁺	Methyl chloride cation
517	SiH₃F	monofluorosilane	¹A₁	C_3v
518	SiH₃Cl	chlorosilane	¹A₁	C₁
519	CH₃Br	methyl bromide	¹A₁	C_3v
520	GeH₃F	monofluorogermane
521	GeH₃Cl	monochlorogermane
522	SiH₃Br	bromosilane	¹A₁	C_3v
523	SiH₃I	Silyl Iodide
524	NH₃Cl⁺	protonated monochloroammonia
525	CH₃ClH⁺	methyl chloride, protonated
526	NH₄Cl	Ammonium chloride
527	LiNe⁺	Lithium Neon cation
528	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
529	Ar₂	Argon diatomic	¹S_g	D_∞h
530	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
531	Li₃	Lithium trimer	²B₂	C_2v
532	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
533	C₃	carbon trimer	¹Σ_g	D_∞h
534	C₃	carbon trimer	¹A₁	C_2v
535	SiC₂	Silicon dicarbide
536	C₃H₃	cyclopropenyl radical	²A^'	C_s
537	C₃H₄	cyclopropene	¹A₁	C_2v
538	CH₂CCH₂	allene	¹A₁	D_2d
539	CH₃CCH	propyne	¹A^'	C_3v
540	C₃H₅	Allyl radical	²A₂	C_2v
541	C₃H₅	Allyl radical	²A^"	C_s
542	C₃H₆	Cyclopropane	¹A₁^'	D_3h
543	CH₂CHCH₃	Propene	¹A^'	C_s
544	C₃H₇	n-Propyl radical	²A^"	C₁
545	C₃H₇⁺	cyclopropane, protonated
546	CH₃CHCH₃	Isopropyl radical	²A	C₂
547	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
548	C₃H₈	Propane	¹A₁	C_2v
549	Si₃H₈	trisilane
550	LiCN	lithium cyanide	¹Σ	C*V LiCN
551	LiCN	lithium cyanide	¹A^'	C_s
552	LiCN	lithium cyanide	¹Σ	C*V LiNC
553	NaCN	Sodium Cyanide	¹Σ	C_∞v
554	NaCN	Sodium Cyanide	¹A	C_s
555	NaCN	Sodium Cyanide	¹Σ	C_∞v
556	KCN	Potassium cyanide	¹Σ	C_∞v
557	KCN	Potassium cyanide	¹Σ	C_∞v
558	KCN	Potassium cyanide	¹A^'	C_s
559	ZnCN	Zinc monocyanide	²Σ	C_∞v
560	ZnNC	Zinc isocyanide	²Σ	C_∞v
561	AlCN	Aluminum monocyanide
562	AlNC	Aluminum isocyanide
563	CNN	Diazocarbene
564	N₃	azide radical	²Π_g	D_∞h
565	N₃⁺	azide cation	³Σ_g	D_∞h
566	N₃⁺	azide cation	³Σ	C_∞v
567	HCCN	cyanomethylene	³A^"	C_s
568	HCCN	cyanomethylene	³Σ	C_∞v
569	HCCN	cyanomethylene
570	HN₃	hydrogen azide	¹A^'	C_s
571	HN₃⁺	Hydrazoic acid cation
572	HNCNH	diiminomethane	¹A	C₂
573	NH₂CN	cyanamide	¹A₁	C_2v
574	HNNNH⁺	1,2-Triazadienium
575	NH₂NN⁺	hydrazoic acid, protonated
576	CH₃CN	Acetonitrile	¹A₁	C_3v
577	CH₃CN^-	acetonitrile anion	²E	C_3v
578	CH₃CN^-	acetonitrile anion	²A^'	C_s
579	CHNCH₂	2H-Azirine
580	CHNHCH	1H-Azirine
581	H₂CCNH	Ethenimine
582	H₂CNCH	methyleneaminomethylene
583	HCCNH₂	Ethynamine
584	HCNCH₂⁺	2H-Azirine cation
585	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
586	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
587	NH₂CNH⁺	cyanamide, cn protonated
588	NH₃CN⁺	cyanamide, amine protonated
589	CH₂CHNH	vinylazine	²A^"	CS cis
590	CH₂CHNH	vinylazine	²A^"	CS trans
591	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
592	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
593	CH₃CH₂NH₂	Ethylamine
594	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
595	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
596	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
597	Li₂O	dilithium oxide	¹Σ_g	D_∞h
598	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
599	Li₂S	dilithium sulfide	¹A₁	C_2v
600	Na₂O	disodium monoxide	¹Σ_g	Linear
601	Na₂O	disodium monoxide	¹A₁	C_2v
602	Na₂S	Sodium sulfide
603	Na₂S	Sodium sulfide
604	LiO₂	Lithium dioxide
605	NaO₂	Sodium superoxide
606	CCO	Dicarbon monoxide	³Σ	C_∞v
607	CCO	Dicarbon monoxide	¹Π	C_∞v
608	NCO	isocyanato radical	²Π	C_∞v
609	N₂O	Nitrous oxide	¹Σ	C_∞v
610	N₂O^-	Nitrous oxide anion	²A^'	C_s
611	CO₂	Carbon dioxide	¹Σ_g	D_∞h
612	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
613	OCS	Carbonyl sulfide	¹Σ	C_∞v
614	CS₂	Carbon disulfide	¹Σ_g	D_∞h
615	CS₂^-	Carbon disulfide anion	²A₁	C_2v
616	TiO₂	Titanium dioxide	¹A₁	C_2v
617	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
618	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
619	OCSe	Carbonyl selenide	¹Σ	C_∞v
620	SCSe	Carbon sulfide selenide
621	CSe₂	Carbon diselenide	¹A₁	D_∞h
622	SCTe	Carbon sulfide Telluride
623	NO₂	Nitrogen dioxide	²A₁	C_2v
624	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
625	NSO	sulfinyl amidogen
626	SNO	Nitrogen oxide sulfide
627	O₃	Ozone	¹A₁	C_s
628	SO₂	Sulfur dioxide	¹A₁	C_2v
629	SSO	Disulfur monoxide	¹A^'	C_s
630	S₃	Sulfur trimer	¹A₁	C_2v
631	S₃	Sulfur trimer
632	S₃⁺	Sulfur trimer cation	²B₂	C_2v
633	SeO₂	Selenium dioxide	¹A₁	C_2v
634	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
635	TeO₂	Tellurium Dioxide
636	HCCO	ketenyl radical	²Π	C_∞v
637	HCCO	ketenyl radical	²A^"	C_s
638	HCNO	fulminic acid	¹Σ	C_∞v
639	HCNO	fulminic acid	¹A^'	C_s
640	HNCS	Isothiocyanic acid
641	HNCS	Isothiocyanic acid
642	HSCN	thiocyanic acid	¹A^'	C_s
643	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
644	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
645	HOCO	Hydrocarboxyl radical	¹A^'	cis
646	HOCO	Hydrocarboxyl radical	¹A^'	trans
647	O₃H⁺	protonated ozone	¹A^'	C_s
648	O₃H⁺	protonated ozone
649	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
650	C₂H₂O	Oxirene	¹A₁	C_2v
651	CH₂CO	Ketene	¹A₁	C_2v
652	CH₂CS	Thioketene
653	Be(OH)₂	Beryllium hydroxide
654	Be(OH)₂	Beryllium hydroxide
655	Be(OH)₂	Beryllium hydroxide
656	NH₂NO	Nitrosamide	¹A	C₁
657	H₂COO	Dioxymethyl radical	²A^'	C_s
658	H₂COO⁺	dioxymethyl cation	²A^'	C_s
659	HCOOH	Formic acid	¹A^'	C_s
660	HCOOH	Formic acid
661	HSSSH	trisulfane	¹A^'	C_s
662	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
663	BH₃CO	Borane carbonyl	¹A₁	C_3v
664	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
665	CH₂COH⁺	ketene, protonated
666	CH₂NOH	formaldoxime	¹A^'	C_s
667	CH₃NO	nitrosomethane	¹A^'	C_s
668	CHONH₂	formamide	¹A^'	Planar
669	CHONH₂	formamide	¹A	Non-Planar
670	CNOH₃	1,2-oxaziridine	¹A	C₁
671	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
672	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
673	CHSNH₂	thioformamide
674	NHCHSH	Methanimidothioic acid
675	C₂H₄O	Ethylene oxide	¹A₁	C_2v
676	C₂H₄O⁺	ethylene oxide cation
677	CH₃CHO	Acetaldehyde	¹A^'	C_s
678	CH₃CHO⁺	acetaldehyde cation
679	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
680	C₂H₄S	Thiirane	¹A₁	C_2v
681	CH₂CHSH	Ethenethiol
682	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
683	NH₂CHOH⁺	Formamide, O-protonated
684	CH₃SSH	Hydrogen methyl disulfide
685	HSCH₂SH	Methanedithiol
686	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
687	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
688	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
689	NH₂CH₂OH	aminomethanol
690	CH₃CH₂OH	Ethanol	¹A^'	C_s
691	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
692	CH₃CH₂SH	ethanethiol	¹A^'	C_s
693	CH₃CH₂SH	ethanethiol	¹A	C₁
694	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
695	CH₃SCH₃⁺	dimethyl sulfide cation
696	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
697	CuF₂	Copper difluoride	²Π_g	D_∞h
698	CNF	iso cyanogen fluoride	¹Σ	C_∞v
699	BrCN	Cyanogen bromide	¹Σ	C_∞v
700	ICN	Cyanogen iodide	¹Σ	C_∞v
701	FBO	Boron monofluoride monoxide
702	BeBr₂	Beryllium bromide
703	CaBr₂	Calcium dibromide
704	FCO	Carbonyl fluoride	²A^'	C_s
705	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
706	ClCO	carbonyl monochloride	²A^'	C_s
707	BF₂	Boron difluoride radical	²A₁	C_2v
708	FNO	Nitrosyl fluoride	¹A^'	C_s
709	ClNO	Nitrosyl chloride	¹A^'	C_s
710	FNS	Thionitrosyl fluoride	¹A^'	C_s
711	FSN	Thiazyl fluoride	¹A^'	C_s
712	OPCl	Phosphorus oxychloride
713	INO	Nitrosyl iodide	¹A^'	C_s
714	CF₂	Difluoromethylene	¹A₁	D_∞h
715	CFCl	chlorofluoromethylene	¹A^'	C_s
716	SiF₂	Silicon difluoride	¹A₁	C_2v
717	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
718	GeCl₂	Germanium dichloride	¹A₁	C_2v
719	CBr₂	dibromomethylene	¹A₁	C_2v
720	CBr₂	dibromomethylene	³B₁	C_2v
721	FOO⁺	Fluorine dioxide cation
722	OClO	Chlorine dioxide	²B₁	D_∞h
723	OClO^-	Chlorine dioxide anion	¹A^'	C_s
724	ClSO	Sulfur chloride oxide	²A^"	C_s
725	BrOO	Bromine dioxide
726	OBrO	Bromine dioxide radical	²B₁	C_2v
727	PF₂	Phosphorus difluoride
728	PF₂⁺	Phosphorus difluoride cation
729	FClO	chlorosyl fluoride	¹A^'	C_s
730	ClOF	Chlorine hypofluorite	¹A^'	C_s
731	SF₂	sulfur difluoride	¹A₁	C_2v
732	SeF₂	Selenium difluoride
733	SeCl₂	Selenium Dichloride
734	SBr₂	Sulfur dibromide
735	SeBr₂	Selenium dibromide
736	Br₃^-	tribromide anion
737	I₃^-	triiodide
738	SFCl	Sulfur chloride fluoride
739	HCCF	Fluoroacetylene	¹Σ	C_∞v
740	HCCCl	Chloroacetylene	¹Σ	C_∞v
741	HCCBr	bromoacetylene	¹Σ	C_∞v
742	HFCO⁺	formyl fluoride cation	²A^'	C_s
743	CHCl₂	dichloromethyl radical	²B₁	C_2v
744	CHCl₂	dichloromethyl radical	²A^'	C_s
745	CHF₂	difluoromethyl radical	²A	C_s
746	CHF₂⁺	difluoromethyl cation
747	CHFCl	Chlorofluoromethyl radical
748	CHFCl⁺	Chlorofluoromethyl cation
749	CHCl₂⁺	dichloromethyl cation
750	CHBr₂	dibromomethyl radical
751	NHF₂	difluoramine
752	NHCl₂	dichloroamine
753	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
754	SiH₂F₂	difluorosilane
755	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
756	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
757	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
758	CH₂FI	fluoroiodomethane
759	CH₂Br₂	dibromomethane	¹A₁	C_2v
760	CH₂ClI	chloroiodomethane
761	CH₂I₂	Diiodomethane
762	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
763	CH₃MgBr	Methyl Magnesium Bromide
764	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
765	C₂H₃I	Vinyl iodide
766	CH₂FOH	fluoromethanol
767	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
768	CHClCH₃	1-chloroethyl radical	²A	C₁
769	C₂H₅Br	Ethyl bromide	¹A^'	C_s
770	C₂H₅I	Ethyl iodide
771	XeF₂	Xenon difluoride
772	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
773	C₄	Carbon tetramer	³Σ_g	D_∞h
774	C₄	Carbon tetramer
775	C₄H₂	Diacetylene	¹Σ_g	D_∞h
776	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
777	C₄H₄	Tetrahedrane
778	C₄H₆	1-Methylcyclopropene	¹A	C₁
779	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
780	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
781	C₄H₈	methylcyclopropane	¹A^'	C_s
782	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
783	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
784	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
785	Li₃N	trilithium nitride	¹A^'	D_3h
786	Li₃N	trilithium nitride	¹A₁	C_3v
787	C₂N₂	Cyanogen	¹Σ_g	D_∞h
788	As₄	Arsenic tetramer	¹A₁	T_d
789	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
790	H₂CNCN	cyanamide, methylene
791	HNCCNH	Ethenediimine
792	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
793	CH₃N₃	methyl azide	¹A^'	C_s
794	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
795	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
796	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
797	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
798	C₂H₅CN	ethyl cyanide	¹A^'	C_s
799	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
800	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
801	H₂NCHCHNH₂	diaminoethylene
802	CH₇N₃	triaminomethane
803	C₄H₈	cyclobutane	¹A₁	D_2d
804	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
805	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
806	N(SiH₃)₃	trisilylamine
807	(CH₃)₃NH⁺	protonated trimethyl amine
808	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
809	K₂O₂	dipotassium dioxide
810	C₃O	Tricarbon monoxide	¹Σ	C_∞v
811	ONNO	NO dimer	¹A_g	trans C2H
812	ONNO	NO dimer	¹A₁	cis C2V
813	S₂N₂	Disulfur dinitride	¹A_G	D_2h
814	CS₃^--	Carbonotrithioate
815	NO₃^-	nitrate anion	¹A₁^'	D_3h
816	SO₃	Sulfur trioxide	¹A₁^'	D_3h
817	SO₃^--	Sulfate dianion
818	S₄	Sulfur tetramer
819	S₄	Sulfur tetramer
820	S₄	Sulfur tetramer
821	TeO₃	Tellurium trioxide
822	HNO₃	Nitric acid	¹A^'	C_s
823	NH₂NO₂	nitramide	¹A^'	C_s
824	C₃H₂O	Propadienal
825	C₃H₂O	Propadienal
826	C₂H₂O₂	Ethanedial	¹A_g	C_2h
827	H₂SO₃	Sulfurous acid	¹A^'	C_s
828	C₂H₃NO	Nitrosoethylene
829	CH₃NCO	methylisocyante
830	HOCH₂CN	cyanomethanol
831	CH₃NO₂	Methane, nitro-	¹A^'	C_s
832	NH₂COOH	Carbamic acid	¹A^'	C_s
833	NH₂COOH	Carbamic acid	¹A	C₁
834	H₃AlO₃	Aluminum hydroxide
835	CH₂CHCHO	Acrolein	¹A^'	C_s
836	CH₂CHCHO	Acrolein
837	NH₂CONH₂	Urea	¹A₁	C_2v
838	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
839	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
840	CH₃COCH₂	Acetonyl radical	²A^"	C_s
841	CH₂C(OH)NH₂	1-amino vinyl alchohol
842	CH₃C(OH)=NH	Ethaninidic acid
843	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
844	HCONHCH₃	N-methylformamide	¹A^'	CS cis
845	HCONHCH₃	N-methylformamide	¹A^'	CS trans
846	CH₃CSNH₂	Ethanethioamide
847	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
848	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
849	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
850	C₃H₅OH	Cyclopropanol	¹A	C₁
851	C₃H₆O	2-Propen-1-ol	¹A	C₁
852	C₃H₆O	Acetone enol	¹A^'	C_s
853	C₃H₆O	Oxetane	¹A₁	C_2v
854	C₃H₆O	Oxetane	¹A^'	C_s
855	CH₃CH₂CHO	Propanal	¹A^'	C_s
856	CH₃COCH₃	Acetone	¹A₁	C_2v
857	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
858	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
859	C₃H₇OH	1-Propanol
860	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
861	Li₂F₂	Lithium fluoride dimer
862	FNO₂	Nitryl fluoride	¹A₁	C_2v
863	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
864	ClONO	chlorine nitrite	¹A^'	CS cis
865	CF₂O	Carbonic difluoride	¹A₁	C_2v
866	CF₂O⁺	Carbonic difluoride cation
867	BF₃⁺	boron trifluoride cation	²B₂	C_2v
868	BF₃⁺	boron trifluoride cation
869	BClF₂	Chlorodifluoroborane
870	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
871	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
872	BCl₃⁺	Boron Trichloride cation
873	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
874	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
875	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
876	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
877	CF₂Cl	difluorochloromethyl radical
878	SiF₃	Silicon trifluoride radical	²A₁	C_3v
879	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
880	CFCl₂	dichlorofluoromethyl radical
881	CBr₃	tribromomethyl radical
882	ClO₂F	Chloryl fluoride	¹A^'	C_s
883	ClOOCl	Dichlorine dioxide	¹A	C₂
884	SSCl₂	Thiothionyl chloride
885	NF₃	Nitrogen trifluoride	¹A₁	C_3v
886	NCl₃	nitrogen trichloride	¹A₁	C_3v
887	SbF₃	Antimony Trifluoride
888	AsCl₃	Arsenous trichloride	¹A₁	C_3v
889	SbCl₃	Antimony Trichloride
890	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
891	NI₃	Nitrogen triiodide
892	PI₃	Phosphorus triiodide
893	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
894	ClF₃	Chlorine trifluoride	¹A₁	C_2v
895	IF₃	iodone trifluoride
896	HClO₃	Chloric Acid	¹A^'	C_s
897	HClO₃	Chloric Acid	¹A	C₁
898	CHF₃	Methane, trifluoro-	¹A₁	C_3v
899	SiHF₃	trifluorosilane
900	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
901	CHFClBr	fluorochlorobromomethane	¹A	C₁
902	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
903	CHF₂I	difluoroiodomethane
904	CHBr₂F	dibromofluoromethane
905	CHFClI	fluorochloroiodomethane
906	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
907	AsF₃H⁺	Arsenic trifluoride, protonated
908	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
909	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
910	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
911	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
912	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
913	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
914	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
915	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
916	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
917	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
918	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
919	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
920	CH₂BrCH₂Cl	1-bromo-2-chloroethane
921	CH₂BrCH₂Cl	1-bromo-2-chloroethane
922	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
923	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
924	CH₂CHCH₂F	Allyl Fluoride
925	CH₂CHCH₂F	Allyl Fluoride
926	CH₃CHCHF	trans-1-Fluoro-1-propene
927	CH₂FCH₂OH	2-fluoroethanol
928	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
929	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
930	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
931	CH₂FCH₂CH₃	1-Fluoropropane
932	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
933	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
934	B₅H₉	pentaborane9
935	C₅H₄	pentatetraene
936	C₅H₆	Propellane	¹A₁	D_3h
937	C₅H₈	Bicyclo[1.1.1]pentane
938	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
939	CH₂N₄	1H-Tetrazole	¹A^'	C_s
940	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
941	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
942	C₄H₄N	pyrrolide radical	²A₂	C_2v
943	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
944	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
945	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
946	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
947	C₄H₅N	Pyrrole	¹A₁	C_2v
948	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
949	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
950	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
951	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
952	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
953	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
954	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
955	B₂O₃	diboron trioxide
956	B₂O₃	diboron trioxide
957	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
958	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
959	HSO₄^-	bisulfate anion	¹A^'	C_s
960	CHOOCHO	diformyl ether
961	C₃H₃NO	Isoxazole	¹A^'	C_s
962	C₃H₃NO	Oxazole	¹A^'	C_s
963	C₃H₃NS	Thiazole
964	C₄H₄O	Furan	¹A₁	C₂
965	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
966	C₄H₄Se	selenophene
967	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
968	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
969	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
970	CH₂CHSCHCH₂	Divinyl sulfide
971	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
972	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
973	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
974	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
975	C₄H₁₀O	1-Butanol	¹A^'	C_s
976	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
977	C₄H₁₀O	Methyl propyl ether	¹A	C₁
978	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
979	C₄H₉SH	1-Butanethiol
980	BrONO₂	Bromine nitrate	¹A^'	C_s
981	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
982	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
983	TiF₄	Titanium tetrafluoride	¹A₁	T_d
984	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
985	GeF₄	Germanium tetrafluoride	¹A₁	T_d
986	CCl₄	Carbon tetrachloride	¹A₁	T_d
987	CBrCl₂F	bromodichlorofluoromethane
988	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
989	CBr₂ClF	dibromochlorofluoromethane
990	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
991	CCl₃I	trichloroiodomethane
992	CFBr₃	fluorotribromomethane	¹A₁	C_3v
993	CFClBrI	fluorochlorobromoiodomethane
994	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
995	CF₂I₂	difluorodiiodomethane
996	CBr₄	Carbon tetrabromide	¹A₁	T_d
997	CCl₂I₂	dichlorodiiodomethane
998	SiBr₄	Silicon tetrabromide	¹A₁	T_d
999	GeBr₄	Germanium tetrabromide
1000	CI₄	tetraiodomethane
1001	SiI₄	silicon tetraiodide
1002	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1003	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1004	SeF₄	Selenium tetrafluoride
1005	SCl₄	Sulfur tetrachloride
1006	CH₂ClCCCl	1,3-dichloropropyne
1007	CHCl₂CCH	3,3-dichloropropyne
1008	CHCl₂CHO	dichloroacetaldehyde
1009	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1010	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1011	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1012	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1013	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1014	CH₂FCH₂CH₂F	1,3-difluoropropane
1015	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1016	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1017	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1018	XeF₄	Xenon tetrafluoride
1019	C₂H₂N₂O	Furazan
1020	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1021	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1022	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1023	C₆H₆	Prismane
1024	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1025	C₆H₆	Benzene	¹A_1g	D_6h
1026	C₆H₆	Benzvalene	¹A₁	C_2v
1027	C₆H₆	Dewar Benzene
1028	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1029	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1030	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1031	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1032	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1033	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1034	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1035	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1036	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1037	C₆H₁₂	hex-1-ene	¹A^'	C_s
1038	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1039	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1040	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1041	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1042	C₃H₂O₃	vinylene carbonate
1043	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1044	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1045	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1046	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1047	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1048	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1049	C₅H₆O	2H-Pyran
1050	C₅H₆O	Pentadienal
1051	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1052	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1053	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1054	C₅H₈O	Cyclopentanone	¹A	C₂
1055	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1056	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1057	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1058	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1059	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1060	C₄F₂	difluorobutadiyne
1061	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1062	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1063	C₂ClF₃	Ethene, chlorotrifluoro-
1064	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1065	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1066	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1067	C₂Br₄	tetrabromoethene
1068	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1069	SiF₅^-	silicon pentafluoride anion
1070	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1071	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1072	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1073	IF₅	pentafluoroiodine
1074	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1075	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1076	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1077	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1078	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1079	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1080	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1081	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1082	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1083	C₄H₈O₂	Butanoic acid	¹A	C₁
1084	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1085	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1086	CH(CN)₃	tricyanomethane
1087	HN=C=C(CN)₂	Dicyanoketenimine
1088	C₅H₄O₂	furfural	¹A^'	OCCO cis
1089	C₅H₄O₂	furfural	¹A^'	OCCO trans
1090	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1091	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1092	C₅H₈O₂	Acetylacetone	¹A	C₂
1093	C₇H₁₀	Norbornene
1094	C₆H₁₂O	Oxepane
1095	F₂CCCF₂	tetrafluoroallene
1096	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1097	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1098	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1099	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1100	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1101	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1102	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1103	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1104	C₈H₆	Calicene	¹A₁	C_2v
1105	C₈H₈	cubane	¹A_1G	O_h
1106	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1107	C₈H₁₆	cyclooctane	¹A₁	D_4d
1108	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1109	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1110	S₄N₄	Tetrasulfur tetranitride
1111	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1112	C₅H₉NO₂	Proline	¹A	C₁
1113	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1114	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1115	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1116	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1117	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1118	C₆H₄Cl₂	1,4-dichlorobenzene
1119	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1120	C₉H₂₀	Nonane	¹A₁	C_2v
1121	C(CN)₄	tetracyanomethane	¹A₁	T_d
1122	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1123	C₃F₆	hexafluoropropene
1124	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1125	C₈H₁₈O	1-Octanol
1126	C₁₀H₈	Azulene	¹A₁	C_2v
1127	C₁₀H₈	naphthalene	¹A_g	D_2h
1128	C₁₀H₁₀	bullvalene
1129	C₁₀H₂₂	Decane	¹A_G	C_2h
1130	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1131	C₁₂H₈	biphenylene	¹A_g	D_2h
1132	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1133	S₂F₁₀	disulphur decafluoride
1134	C₁₃H₁₀	Fluorene
1135	C₁₄H₁₄	Bibenzyl	¹A	C₂
1136	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1137	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1138	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1139	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1140	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH^-	lithium hydride anion	lih-
20	NaH	sodium hydride	nah
21	NaH^-	sodium hydride anion	nah-
22	NaH⁺	sodium hydride cation	nah+
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Be⁺	Beryllium atom cation	be+
27	Mg^-	Magnesium atom anion	mg-
28	Mg⁺	Magnesium atom cation	mg+
29	Ca	Calcium atom	ca
30	Ca^-	Calcium atom anion	ca-
31	Ca⁺	Calcium atom cation	ca+
32	Zn	Zinc atom	zn
33	Zn^-	Zinc atom anion	zn-
34	Zn⁺	Zinc atom cation	zn+
35	BeH^-	berylium monohydride anion	beh-
36	BeH⁺	beryllium monohydride cation	beh+
37	MgH^-	magnesium monohydride anion	mgh-
38	MgH⁺	magnesium monohydride cation	mgh+
39	CaH	Calcium monohydride	cah
40	CaH⁺	Calcium monohydride cation	cah+
41	ZnH	Zinc monohydride	znh
42	BeH₂	beryllium dihydride	beh2
43	CaH₂	Calcium Hydride	cah2
44	ZnH₂	Zinc hydride	znh2
45	B^-	Boron atom anion	b-
46	B⁺	Boron atom cation	b+
47	BH^-	boron monohydride anion	bh-
48	BH⁺	boron monohydride cation	bh+
49	AlH	aluminum monohydride	alh
50	AlH^-	aluminum monohydride anion	alh-
51	AlH⁺	aluminum monohydride cation	alh+
52	BH₂	boron dihydride	bh2
53	BH₂^-	boron dihydride anion	bh2-
54	BH₂⁺	Boron dihydride cation	bh2+
55	AlH₂	aluminum dihydride	alh2
56	AlH₂^-	aluminum dihydride anion	alh2-
57	AlH₂⁺	aluminum dihydride cation	alh2+
58	BH₃	boron trihydride	bh3
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃⁺	aluminum trihydride cation	alh3+
61	GaH₃	Gallium trihydride	gah3
62	AlH₄^-	Aluminum tetrahydride anion	alh4-
63	C^-	Carbon atom anion	c-
64	C⁺	Carbon atom cation	c+
65	Si⁺	Silicon atom cation	si+
66	Ti	Titanium atom	ti
67	Ti^-	Titanium atom anion	ti-
68	Ti⁺	Titanium atom cation	ti+
69	CH^-	methylidyne anion	ch-
70	CH⁺	Methylidyne cation	ch+
71	SiH^-	silicon monohydride anion	sih-
72	SiH₂	silicon dihydride	sih2
73	SiH₂^-	silicon dihydride anion	sih2-
74	SiH₂⁺	silicon dihydride cation	sih2+
75	GeH₂^-	germylene anion	geh2-
76	SiH₃^-	Silyl anion	sih3-
77	CD₄	methane-d4	cd4
78	CH₂D₂	methane-d2	ch2d2
79	CH₃D	methane-d	ch3d
80	CH₄⁺	Methane cation	ch4+
81	CHD₃	methane-d3	chd3
82	SiH₄⁺	Silane cation	sih4+
83	N^-	Nitrogen atom anion	n-
84	N⁺	Nitrogen atom cation	n+
85	P^-	Phosphorus atom anion	p-
86	P⁺	Phosphorus atom cation	p+
87	NH	Imidogen	nh
88	NH^-	Imidogen anion	nh-
89	NH⁺	imidogen cation	nh+
90	PH^-	phosphorus monohydride anion	ph-
91	PH⁺	phosphorus monohydride cation	ph+
92	AsH⁺	Arsenic monohydride cation	ash+
93	ND₂	Amidogen-d2	nd2
94	NH₂^-	amino anion	nh2-
95	PH₂	Phosphino radical	ph2
96	PH₂^-	Phosphino anion	ph2-
97	PH₂⁺	Phosphino cation	ph2+
98	AsH₂	Arsenic dihydride	ash2
99	AsH₂⁺	Arsenic dihydride cation	ash2+
100	ND₃	Ammonia-d3	nd3
101	O^-	Oxygen atom anion	o-
102	O⁺	Oxygen atom cation	o+
103	Cr	Chromium atom	cr
104	DO	Hydroxyl-d	od
105	DS	Mercapto-d	ds
106	D₂O	Deuterium oxide	d2o
107	D₂S	Hydrogen sulfide-d2	d2s
108	H₂S^-	Hydrogen sulfide anion	h2s-
109	Mn	Manganese atom	mn
110	I	Iodine atom	iodine
111	DF	Hydrofluoric acid-d	df
112	DCl	Hydrochloric acid-d	dcl
113	HI	Hydrogen iodide	hi
114	HI⁺	Hydrogen iodide cation	hi+
115	H₂F⁺	dihydrogen fluoride cation	h2f+
116	H₂I⁺	Iodonium	h2i+
117	Ne^-	Neon atom anion	ne-
118	Ne⁺	Neon atom cation	ne+
119	Ar	Argon atom	ar
120	Ar^-	Argon atom anion	ar-
121	Ar⁺	Argon atom cation	ar+
122	Fe	Iron atom	fe
123	NeH⁺	neon hydrogen cation	neh+
124	Co	Cobalt atom	cobalt
125	Ni	Nickel atom	ni
126	Li₂	Lithium diatomic	li2
127	Li₂^-	lithium diatomic anion	li2-
128	Li₂⁺	lithium diatomic cation	li2+
129	NaLi^-	lithium sodium anion	lina-
130	NaLi⁺	lithium sodium cation	lina+
131	LiK	Lithium Potassium	lik
132	NaK	Sodium Potassium	nak
133	K₂	Potassium diatomic	k2
134	Cu₂	Copper diatomic	cu2
135	LiBe	Lithium Beryllium	libe
136	LiMg	Lithium magnesium	limg
137	NaBe	Sodium Beryllium	nabe
138	NaMg	Sodium Magnesium	namg
139	Be₂^-	Beryllium diatomic anion	be2-
140	Be₂⁺	Beryllium diatomic cation	be2+
141	Mg₂	Magnesium diatomic	mg2
142	Mg₂^-	magnesium diatomic anion	mg2-
143	Mg₂⁺	magnesium diatomic cation	mg2+
144	Ca₂	Calcium diatomic	ca2
145	B₂^-	Boron diatomic anion	b2-
146	Al₂	Aluminum diatomic	al2
147	Al₂^-	aluminum diatomic anion	al2-
148	Al₂⁺	aluminum diatomic cation	al2+
149	LiBH₄	Lithium borohydride	libh4
150	LiC	Lithium Carbide	lic
151	BC	boron monocarbide	bc
152	BC^-	boron monocarbide anion	bc-
153	BC⁺	boron monocarbide cation	bc+
154	C₂^-	carbon diatomic anion	c2-
155	SiC^-	silicon monocarbide anion	sic-
156	SiC⁺	silicon monocarbide cation	sic+
157	Si₂	Silicon diatomic	si2
158	Si₂^-	silcon diatomic anion	si2-
159	Si₂⁺	silcon diatomic cation	si2+
160	Ge₂	Germanium diatomic	ge2
161	C₂H⁺	Ethynyl cation	c2h+
162	ZnCH₂	Zinc methylene	znch2
163	CCH₂	vinylidene	vinylidene
164	CuCH₃	monomethyl copper	cuch3
165	ZnCH₃	Zinc monomethyl	znch3
166	CH₃CH	methylmethylene	ch3ch
167	CH₂SiH₂	silaethylene	ch2sih2
168	C₂H₅⁺	Ethyl cation	c2h5+
169	CH₃SiH₃	methyl silane	ch3sih3
170	GeH₃CH₃	methyl germane	geh3ch3
171	C₂H₇⁺	Ethane, protonated	c2h7+
172	LiN⁺	Lithium Nitride cation	lin+
173	BeN	Beryllium mononitride	ben
174	BeN^-	Beryllium mononitride anion	ben-
175	BN^-	boron nitride anion	bn-
176	AlN^-	aluminum mononitride anion	aln-
177	AlN⁺	aluminum mononitride cation	aln+
178	GaN	Gallium mononitride	gan
179	BN⁺	boron nitride cation	bn+
180	AlN	Aluminum nitride	aln
181	CN⁺	Cyano cation	cn+
182	CP	Carbon monophosphide	cp
183	CP^-	carbon monophosphide anion	cp-
184	CP⁺	carbon monophosphide cation	cp+
185	SiN	Silicon nitride	sin
186	SiN^-	silicon mononitride anion	sin-
187	SiN⁺	silicon mononitride cation	sin+
188	SiP^-	Silicon monophosphide anion	sip-
189	SiP⁺	Silicon monophosphide cation	sip+
190	TiN	Titanium mononitride	tin
191	PN^-	phosphorus nitride anion	pn-
192	PN⁺	phosphorus nitride cation	pn+
193	P₂^-	phosphorus diatomic anion	p2-
194	P₂⁺	phosphorus diatomic cation	p2+
195	AsN	Arsenic mononitride	asn
196	AsP	Arsenic monophosphide	asp
197	SbN	Antimony nitride	sbn
198	As₂	Arsenic diatomic	as2
199	HNB	hydrogen nitrogen boron	hnb
200	HNC	hydrogen isocyanide	hnc
201	HCN^-	Hydrogen cyanide anion	hcn-
202	HCP	Phosphaethyne	hcp
203	NNH	Dinitrogen monohydride	nnh
204	HPO	Hydrogen phosphorus oxide	hpo
205	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
206	CNH₂	Aminomethylidyne radical	cnh2
207	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
208	H₂CN	Dihydrogen cyanide radical	h2cn
209	H₂CN⁺	hydrocyanonium cation	h2cn+
210	HCNH	methyleneazane	hcnh
211	HCNH⁺	N-protonated HCN	hcnh+
212	P₂H₄	Diphosphine	p2h4
213	CH₃PH₂	Methyl phosphine	ch3ph2
214	CH₃NH₃⁺	protonated methylamine	ch3nh3+
215	LiO^-	lithium oxide anion	lio-
216	LiO⁺	lithium oxide cation	lio+
217	NaO^-	sodium oxide anion	nao-
218	NaO⁺	sodium oxide cation	nao+
219	CuO	Copper Monoxide	cuo
220	BeO	beryllium oxide	beo
221	BeO^-	Beryllium monoxide anion	beo-
222	BeO⁺	Beryllium monoxide cation	beo+
223	BeS	beryllium sulfide	bes
224	MgO	magnesium oxide	mgo
225	MgO^-	magnesium oxide anion	mgo-
226	MgO⁺	magnesium oxide cation	mgo+
227	MgS	magnesium sulfide	mgs
228	MgS^-	magnesium sulfide anion	mgs-
229	MgS⁺	magnesium sulfide cation	mgs+
230	ZnO	zinc monoxide	zno
231	ZnS	Zinc sulfide	zns
232	BeS^-	Beryllium monosulfide anion	bes-
233	BeS⁺	Beryllium monosulfide cation	bes+
234	BO^-	boron monoxide anion	bo-
235	AlO	Aluminum monoxide	alo
236	AlO^-	Aluminum monoxide anion	alo-
237	AlO⁺	aluminum monoxide cation	alo+
238	BS	boron sulfide	bs
239	BS^-	boron monosulfide anion	bs-
240	BS⁺	boron monosulfide cation	bs+
241	AlS	Aluminum sulfide	als
242	AlS^-	aluminum monosulfide anion	als-
243	AlS⁺	aluminum monosulfide cation	als+
244	BO⁺	boron monoxide cation	bo+
245	CS	carbon monosulfide	cs
246	CS^-	carbon monosulfide anion	cs-
247	CS⁺	carbon monosulfide cation	cs+
248	SiO^-	silicon monoxide anion	sio-
249	SiO⁺	silicon monoxide cation	sio+
250	SiS^-	silicon monosulfide anion	sis-
251	SiS⁺	silicon monosulfide cation	sis+
252	CSe^-	Carbon monoselenide anion	cse-
253	CSe⁺	Carbon monoselenide cation	cse+
254	NS^-	nitrogen sulfide anion	ns-
255	NS⁺	nitrogen sulfide cation	ns+
256	PO^-	phosphorus monoxide anion	po-
257	PO⁺	phosphorus monoxide cation	po+
258	PS^-	phosphorus monosulfide anion	ps-
259	PS⁺	phosphorus monosulfide cation	ps+
260	AsO	Arsenic monoxide	aso
261	SO^-	sulfur monoxide anion	so-
262	S₂^-	sulfur diatomic anion	s2-
263	S₂⁺	sulfur diatomic cation	s2+
264	SeO^-	selenium monoxide anion	seo-
265	SeO⁺	selenium monoxide cation	seo+
266	SeS	Selenium monosulfide	ses
267	SeS^-	selenium monosulfide anion	ses-
268	SeS⁺	selenium monosulfide cation	ses+
269	Se₂^-	selenium diatomic anion	se2-
270	Se₂⁺	selenium diatomic cation	se2+
271	NaOH	sodium hydroxide	naoh
272	MgOH	magnesium hydroxide	mgoh
273	CaOH	Calcium monohydroxide	caoh
274	HCS	Thioformyl radical	hcs
275	HCS^-	Thioformyl anion	hcs-
276	HCS⁺	Thioformyl cation	hcs+
277	HNO^-	Nitrosyl hydride anion	hno-
278	HNS	Sulfur imide	hns
279	HNS^-	Sulfur imide anion	hns-
280	HO₂^-	Hydroperoxy anion	ho2-
281	HS₂	Thiosulfeno radical	hs2
282	HOCH	hydroxycarbene	hoch
283	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
284	CH₃O	Methoxy radical	ch3o
285	CH₃S	thiomethoxy	ch3s
286	NH₃O	Ammonia Oxide	nh3o
287	H₂POH	Phosphinous acid	h2poh
288	H₃PO	Phosphine oxide	h3po
289	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
290	CH₃SeH	Methane selenol	ch3seh
291	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
292	H₂ONH₃	Water Ammonia Dimer	h2onh3
293	LiCl^-	lithium chloride anion	licl-
294	LiCl⁺	lithium chloride cation	licl+
295	NaF^-	sodium fluoride anion	naf-
296	KF	Potassium Fluoride	kf
297	NaCl^-	sodium chloride anion	nacl-
298	NaCl⁺	sodium chloride cation	nacl+
299	KCl	Potassium Chloride	kcl
300	CuF	Copper monofluoride	cuf
301	LiBr^-	lithium bromide anion	libr-
302	LiBr⁺	lithium bromide cation	libr+
303	CuCl	Copper monochloride	cucl
304	NaBr	Sodium Bromide	nabr
305	NaBr^-	sodium bromide anion	nabr-
306	NaBr⁺	sodium bromide cation	nabr+
307	KBr	Potassium Bromide	kbr
308	KI	Potassium Iodide	ki
309	LiF^-	lithium fluoride anion	lif-
310	BeF	Beryllium monofluoride	bef
311	BeF^-	Beryllium monofluoride anion	bef-
312	BeF⁺	Beryllium monofluoride cation	bef+
313	BeCl	beryllium monochloride	becl
314	MgF	Magnesium monofluoride	mgf
315	MgF^-	magnesium fluoride anion	mgf-
316	CaF	Calcium monofluoride	caf
317	MgCl	magnesium monochloride	mgcl
318	MgCl^-	magnesium monochloride anion	mgcl-
319	MgCl⁺	magnesium monochloride cation	mgcl+
320	CaCl	calcium monochloride	cacl
321	ZnF^-	Zinc monofluoride anion	znf-
322	ZnF⁺	Zinc monofluoride cation	znf+
323	ZnCl	Zinc monochloride	zncl
324	BeCl^-	beryllium monochloride anion	becl-
325	BeCl⁺	beryllium monochloride cation	becl+
326	BF^-	Boron monofluoride anion	bf-
327	BF⁺	Boron monofluoride cation	bf+
328	AlF^-	Aluminum monofluoride anion	alf-
329	AlF⁺	Aluminum monofluoride cation	alf+
330	BCl	boron monochloride	bcl
331	BCl^-	boron monochloride anion	bcl-
332	BCl⁺	boron monochloride cation	bcl+
333	AlCl^-	aluminum monochloride anion	alcl-
334	AlCl⁺	aluminum monochloride cation	alcl+
335	BBr	Boron monobromide	bbr
336	CF^-	carbon monofluoride anion	cf-
337	CF⁺	carbon monofluoride cation	cf+
338	CCl	carbon monochloride	ccl
339	CCl^-	carbon monochloride anion	ccl-
340	CCl⁺	carbon monochloride cation	ccl+
341	SiF^-	silicon monofluoride anion	sif-
342	SiCl^-	silicon monochloride anion	sicl-
343	SiCl⁺	silicon monochloride cation	sicl+
344	NF	nitrogen fluoride	nf
345	NF^-	nitrogen monofluorine anion	nf-
346	NF⁺	nitrogen monofluoirde cation	nf+
347	NCl^-	nitrogen monochloride anion	ncl-
348	NCl⁺	nitrogen monochloride cation	ncl+
349	PF	phosphorus monofluoride	pf
350	PF^-	phosphorus monofluoride anion	pf-
351	PF⁺	phosphorus monofluoride cation	pf+
352	PCl	phosphorus chloride	pcl
353	PCl^-	phosphorus monochloride anion	pcl-
354	PCl⁺	phosphorus monochloride cation	pcl+
355	NBr	nitrogen monobromide	nbr
356	SbF	Antimony monofluoride	sbf
357	SbCl	Antimony monochloride	sbcl
358	FO^-	flourine oxide anion	fo-
359	FO⁺	fluorine monoxide cation	fo+
360	ClO^-	chlorine monoxide anion	clo-
361	SF^-	sulfur monofluoride anion	sf-
362	SCl^-	sulfur monochloride anion	scl-
363	BrO^-	Bromine monoxide anion	bro-
364	ClF^-	clorine monofluoride anion	clf-
365	BrF^-	bromine fluoride anion	brf-
366	BrF⁺	bromine fluoride cation	brf+
367	BrCl^-	bromine chloride anion	brcl-
368	BrCl⁺	bromine chloride cation	brcl+
369	I₂	Iodine diatomic	i2
370	HCCl	Chloromethylene	hccl
371	CHBr	bromomethylene	chbr
372	DOCl	Hypochlorous acid-d	docl
373	HOBr⁺	Hypobromous acid cation	hobr+
374	FHF	Hydrogen difluoride	fhf
375	FHF^-	Hydrogen difluoride anion	fhf-
376	NH₂F	monofluoroamine	nh2f
377	H₂F₂	Hydrogen fluoride dimer	h2f2
378	CD₃Cl	methyl chloride d3	cd3cl
379	CH₃I	methyl iodide	ch3i
380	Ne₂	Neon diatomic	ne2
381	C₃⁺	carbon trimer cation	c3+
382	C₃H₃	Propargyl radical	propargyl
383	C₃H₃^-	Propargyl anion	c3h3-
384	C₃H₃⁺	cyclopropenyl cation	cpr+
385	C₃H₃⁺	Propargyl cation	c3h3+
386	C₃H₅⁺	Allyl cation	allyl+
387	CH₃CHCH	1-propenyl radical	ch3chch
388	Zn(CH₃)₂	dimethyl zinc	dmz
389	SiH₂(CH₃)₂	dimethylsilane	dms
390	CuCN	Copper cyanide	cucn
391	CN₂	3H-Diazirin-3-ylidene	cn2
392	NCN	Cyanoimidogen	ncn
393	N₃^-	azide anion	n3-
394	HCNN	diazomethyl radical	hcnn
395	CH₂N₂	diazirine	ch2n2
396	CH₂NN	diazomethane	ch2nn
397	CH₃CN⁺	Acetonitrile cation	ch3cn+
398	CH₃NC	methyl isocyanide	ch3nc
399	CH₃CHN	methylmethaniminyl radical	ch3chn
400	NHCHNH₂	aminomethanimine	cn2h4
401	C₂H₅N	Aziridine	c2h5n
402	CH₂CHNH₂	aminoethene	aminoethene
403	CH₂NCH₃	N-methylmethanimine	nmm
404	CH₃CHNH	ethanimine	ethanimine
405	NH₂BHNH₂	diaminoborane	nh2bhnh2
406	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
407	CH₃NHCH₃	Dimethylamine	ch3nhch3
408	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
409	Li₂O⁺	dilithium oxide cation	li2o+
410	CNO^-	fulminate	cno-
411	NCO^-	cyanate	nco-
412	SCN	thiocyanato radical	scn
413	SCN^-	thiocyanide anion	scn-
414	BO₂	Boron dioxide	bo2
415	BO₂^-	Boron dioxide anion	bo2-
416	BO₂⁺	Boron dioxide cation	bo2+
417	N₂O⁺	Nitrous oxide cation	n2o+
418	NNS	Nitrogen sulfide	nns
419	PPO	Phosphorus oxide phosphide	ppo
420	CO₂^-	Carbon dioxide anion	co2-
421	OCS⁺	Carbonyl sulfide cation	cos+
422	SiO₂	silicon dioxide	sio2
423	CS₂⁺	Carbon disulfide cation	cs2+
424	GeS₂	Germanium disulfide	ges2
425	NO₂^-	Nitrogen dioxide anion	no2-
426	PO₂	Phosphorus dioxide	po2
427	PO₂^-	Phosphorus dioxide anion	po2-
428	PO₂⁺	Phosphorus dioxide cation	po2+
429	AsO₂	Aresenic dioxide	aso2
430	O₃^-	Ozone anion	o3-
431	O₃⁺	Ozone cation	o3+
432	SO₂^-	Sulfur dioxide anion	so2-
433	SO₂⁺	Sulfur dioxide cation	so2+
434	S₃^-	Sulfur trimer anion	s3-
435	CS₂H⁺	Carbon disulfide, protonated	cs2h+
436	HNCO	Isocyanic acid	hnco
437	HOCN	cyanic acid	hocn
438	HCO₂^-	formate anion	hco2-
439	HNNO	nitrosoazane	hnno
440	HCOO	formate neutral radical	hcoo
441	HOCO⁺	Hydrocarboxyl cation	hoco+
442	HNO₂	Nitrous acid	hno2
443	HNO₂⁺	nitrous acid cation	hno2+
444	CH₂CO⁺	Ketene cation	ch2co+
445	HCCOH	ethynol	hccoh
446	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
447	CH₂O₂	Dioxirane	diox
448	H₂O₃	Hydrogen trioxide	h2o3
449	NaOCH₃	Sodium methoxide	naoch3
450	CH₂CHO	Vinyloxy radical	ch2cho
451	CH₃CO	Acetyl radical	ch3co
452	CH₃CO^-	Acetyl anion	ch3co-
453	CH₃CO⁺	acetyl cation	ch3co+
454	CH₂OOH	CH2OOH radical	ch2ooh
455	CH₃OO	methylperoxy radical	ch3oo
456	CH₃OO^-	methylperoxy anion	ch3oo-
457	CH₃OO⁺	methylperoxy cation	ch3oo+
458	CH₂CHOH	ethenol	ch2choh
459	H₂CONH₂⁺	protonated formamide	h2conh2+
460	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
461	CH₂(OH)₂	methanediol	ch2o2h2
462	CH₃OOH	Methyl peroxide	ch3ooh
463	H₂OH₂CO	water formaldehyde dimer	h2oh2co
464	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
465	CH₃CH₂O	Ethoxy radical	ethoxy
466	CH₃OCH₂	methoxymethyl radical	ch3och2
467	CH₃OHH₂O	methanol water dimer	ch3ohh2o
468	H₂OCH₃OH	water methanol dimer	h2och3oh
469	ZnF₂	Zinc difluoride	znf2
470	FCN	Cyanogen fluoride	fcn
471	ClCN	chlorocyanogen	clcn
472	BeF₂	Beryllium fluoride	bef2
473	MgF₂	Magnesium fluoride	mgf2
474	BeCl₂	Beryllium chloride	becl2
475	MgCl₂	Magnesium dichloride	mgcl2
476	CaCl₂	Calcium Chloride	cacl2
477	ZnCl₂	Zinc dichloride	zncl2
478	CaF₂	Calcium difluoride	caf2
479	BrNO	Nitrosyl bromide	brno
480	CF₂^-	Difluoromethylene anion	cf2-
481	CF₂⁺	Difluoromethylene cation	cf2+
482	CCl₂	dichloromethylene	ccl2
483	CCl₂^-	dichloromethylene anion	ccl2-
484	CCl₂⁺	dichloromethylene cation	ccl2+
485	SiCl₂	Dichlorosilylene	sicl2
486	GeF₂	Germanium difluoride	gef2
487	FOO	Dioxygen monofluoride radical	foo
488	ClOO	chloroperoxy radical	cloo
489	ClOO⁺	chloroperoxy cation	cloo+
490	OClO⁺	Chlorine dioxide cation	oclo+
491	ClS₂	Sulfur chloride	cls2
492	NF₂	Difluoroamino radical	nf2
493	NF₂⁺	Difluoroamino cation	nf2+
494	F₂O	Difluorine monoxide	f2o
495	SF₂^-	sulfur difluoride anion	sf2-
496	SF₂⁺	sulfur difluoride cation	sf2+
497	Cl₂O	Dichlorine monoxide	cl2o
498	SCl₂	Sulfur dichloride	scl2
499	BrOCl	Bromine hypochlorite	brocl
500	BrOBr	Bromine oxide	brobr
501	F₃^-	trifluoride anion	f3-
502	Cl₃^-	trichloride anion	cl3-
503	HCCF⁺	fluoroacetylene cation	hccf+
504	HFCO	formyl fluoride	hfco
505	COHCl	Formyl chloride	cohcl
506	COHBr	Formyl bromide	cohbr
507	BHF₂	Difluoroborane	bhf2
508	BHCl₂	Borane, dichloro-	bhcl2
509	HOClO	Chlorous acid	hoclo
510	CH₂FCl	fluorochloromethane	ch2fcl
511	CH₂BrI	bromoiodomethane	ch2bri
512	CH₂CHF⁺	fluoroethene cation	ch2chf+
513	C₂H₃Cl	Ethene, chloro-	ch2chcl
514	C₂H₃Br	vinyl bromide	c2h3br
515	CH₃OCl	methyl hypochlorite	ch3ocl
516	C₂H₅F	fluoroethane	c2h5f
517	CH₃CH₂Cl	Ethyl chloride	c2h5cl
518	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
519	KrF₂	Krypton difluoride	krf2
520	C₄⁺	Carbon tetramer cation	c4+
521	C₂H₃CCH	1-Buten-3-yne	c2h3cch
522	C₄H₄	cyclobutadiene	cbd
523	H₂CCCCH₂	Butatriene	h2cccch2
524	C₄H₆	Cyclobutene	c822355
525	C₄H₆	Methylenecyclopropane	c6142730
526	CH₂CCHCH₃	1,2-Butadiene	butad12
527	CH₂CHCHCH₂	1,3-Butadiene	c106990
528	CH₃CCCH₃	2-Butyne	c503173
529	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
530	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
531	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
532	B(CH₃)₃	trimethylborane	bme3
533	Al(CH₃)₃	trimethyl aluminum	tma
534	C(CH₃)₃	Tert-butyl radical	tbutyl
535	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
536	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
537	CH₃CH(CH₃)CH₃	Isobutane	isobutane
538	SiH(CH₃)₃	trimethylsilane	trimsi
539	C₂N₂⁺	Cyanogen cation	c2n2+
540	P₄	Phosphorus tetramer	p4
541	HCCCN	Cyanoacetylene	hcccn
542	C₃H₃N	acrylonitrile	ch2chcn
543	CH₅N₃	Guanidine	guanidine
544	CH₆N₃⁺	guanidinium	ch6n3+
545	C₃H₇N	Cyclopropylamine	cpram
546	C₃H₇N	Azetidine	azet
547	C₂H₈N₂	Ethylenediamine	ethdiam
548	CH₃NHNHCH₃	dimethyl hydrazine	dmh
549	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
550	N(CH₃)₃	Trimethylamine	trimeam
551	As(CH₃)₃	trimethyl arsine	tmas
552	Li₂O₂	dilithium dioxide	li2o2
553	Na₂O₂	disodium dioxide	na2o2
554	B₂O₂	Diboron dioxide	b2o2
555	CO₃	Carbon trioxide	co3
556	CO₃^--	carbonate	co3--
557	NO₃	Nitrogen trioxide	no3
558	NO₃⁺	nitrogen trioxide cation	no3+
559	SO₃^-	Sulfur trioxide anion	so3-
560	SO₃⁺	Sulfur trioxide cation	so3+
561	SeO₃	selenium trioxide	seo3
562	HCO₃^-	bicarbonate anion	hco3-
563	HSO₃	Hydroxysulfonyl radical	hso3
564	C₂H₂CO	cyclopropenone	c2h2co
565	HCCCHO	2-propynal	hcccho
566	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
567	H₂CO₃	Carbonic acid	h2co3
568	H₂CS₃	thiocarbonic acid	h2cs3
569	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
570	CH₃COO^-	acetate anion	ch3coo-
571	CH₃ONO	Methyl nitrite	ch3ono
572	H₃BO₃	Boric acid	h3bo3
573	H₃CO₃⁺	carbonic acid, protonated	h3co3+
574	C₃H₄O	2-Propyn-1-ol	c107197
575	C₃H₄O	allenol	c9000071
576	C₃H₄O	Cyclopropanone	cpone
577	C₃H₄O	Methylketene	c6004440
578	NH₂CONH₂⁺	Urea cation	urea+
579	NH₂CSNH₂	Thiourea	thiourea
580	C₂H₄O₂	1,3-dioxetane	c2h4o2
581	CH₃COOH	Acetic acid	ch3cooh
582	CH₃OCHO	methyl formate	ch3ocho
583	CHOCH₂OH	hydroxy acetaldehyde	haa
584	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
585	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
586	HCOOHH₂O	Formic acid water dimer	hcoohh2o
587	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
588	CH₃CONH₂	Acetamide	acetamide
589	C₂H₅OO	ethylperoxy radical	c2h5oo
590	C₃H₆O	Propylene oxide	prox
591	CH₃COCH₃^-	acetone anion	ch3coch3-
592	C₃H₆S	Thietane	thietane
593	C₃H₆S	Thiirane, methyl-	methiirane
594	CH₃CSCH₃	Thioacetone	ch3csch3
595	C₂H₆O₂	1,2-Ethanediol	ethdiol
596	CH₃OOCH₃	dimethylperoxide	dmp
597	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
598	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
599	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
600	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
601	C₃H₇SH	1-Propanethiol	prsh
602	CH₃CHSHCH₃	2-Propanethiol	isoprsh
603	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
604	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
605	Na₂F₂	Sodium Fluoride Dimer	na2f2
606	Na₂Cl₂	Disodium dichloride	na2cl2
607	C₂F₂	difluoroacetylene	c2f2
608	C₂Cl₂	dichloroacetylene	c2cl2
609	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
610	ClNO₂	Nitryl chloride	clno2
611	BrONO	Bromine nitrite	brono
612	N₂F₂	(Z)-Difluorodiazene	n2f2_z
613	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
614	COFCl	Carbonic chloride fluoride	cofcl
615	CCl₂O	Phosgene	cl2co
616	Cl₂CS	Thiophosgene	cl2cs
617	COBr₂	Carbonic dibromide	cobr2
618	BF₃	Borane, trifluoro-	bf3
619	BF₃^-	Borane, trifluoro- anion	bf3-
620	AlF₃	Aluminum trifluoride	alf3
621	AlF₂Cl	Aluminum chloride difluoride	alclf2
622	AlFCl₂	Aluminum dichloride fluoride	alcl2f
623	AlCl₃	Aluminum trichloride	alcl3
624	BBr₃	Boron tribromide	bbr3
625	AlBr₃	Aluminum Bromide	albr3
626	ClO₃	Chlorine trioxide	clo3
627	ClO₃^-	chlorate anion	clo3-
628	BrO₃^-	Bromate anion	bro3-
629	CF₃	Trifluoromethyl radical	cf3
630	CCl₃	Trichloromethyl radical	ccl3
631	CCl₃^-	Trichloromethyl anion	ccl3-
632	CCl₃⁺	Trichloromethyl cation	ccl3+
633	SiCl₃	trichlorosilyl radical	sicl3
634	SiCl₃⁺	trichlorosilyl cation	sicl3+
635	FOOF	Perfluoroperoxide	foof
636	F₂SO	Thionyl Fluoride	f2so
637	FSSF	Difluorodisulfane	fssf
638	S₂F₂	Thio-thionyl fluoride	s2f2
639	SOCl₂	thionyl chloride	socl2
640	SeOCl₂	selenium oxychloride	seocl2
641	NF₃^-	Nitrogen trifluoride anion	nf3-
642	NF₃⁺	Nitrogen trifluoride cation	nf3+
643	PF₃	Phosphorus trifluoride	pf3
644	AsF₃	Arsenic trifluoride	asf3
645	PCl₃	Phosphorus trichloride	pcl3
646	PBr₃	Phosphorus tribromide	pbr3
647	AsBr₃	Arsenic tribromide	asbr3
648	ClSSCl	Disulfur dichloride	s2cl2
649	SF₃	Sulfur trifluoride	sf3
650	BrF₃	Bromine trifluoride	brf3
651	CHF₂Cl	difluorochloromethane	chf2cl
652	CHFCl₂	fluorodichloromethane	chfcl2
653	CDCl₃	trichloromethane-d	cdcl3
654	CHCl₃	Chloroform	chcl3
655	SiHCl₃	Trichlorosilane	sihcl3
656	CHCl₂I	dichloroiodomethane	chcl2i
657	CHClBr₂	Methane, dibromochloro-	chclbr2
658	CHBr₃	bromoform	chbr3
659	CHI₃	Iodoform	chi3
660	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
661	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
662	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
663	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
664	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
665	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
666	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
667	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
668	CH₃COF	Acetyl fluoride	ch3cof
669	CH₃COCl	Acetyl Chloride	ch3cocl
670	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
671	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
672	CH₂CFCH₃	2-fluoropropene	2fpro
673	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
674	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
675	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
676	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
677	CH₃CH₂CH₂Br	n-propyl bromide	prbr
678	CH₃CHBrCH₃	i-propyl bromide	iprbr
679	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
680	C₅H₅	cyclopentadienyl radical	c5h5
681	C₅H₅^-	cylopentadienyl anion	c5h5-
682	C₅H₆	1,3-Cyclopentadiene	c542927
683	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
684	C₅H₆	3-Penten-1-yne, (E)-	c2004695
685	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
686	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
687	C₅H₆	Cyclopropylacetylene	c6746947
688	C₅H₇	1,3-pentadienyl radical	pdyl
689	C₅H₇	cyclopentenyl radical	cpyl
690	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
691	C₅H₈	1,2-Pentadiene	c591957
692	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
693	C₅H₈	1,3-Pentadiene, (E)-	c2004708
694	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
695	C₅H₈	1,4-Pentadiene	c591935
696	C₅H₈	1-pentyne	a1pentyne
697	C₅H₈	2,3-Pentadiene	c591968
698	C₅H₈	Cyclobutane, methylene-	c1120565
699	C₅H₈	Cyclopentene	c142290
700	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
701	C₅H₁₀	1-Butene, 2-methyl-	c563462
702	C₅H₁₀	2-Butene, 2-methyl-	c513359
703	C₅H₁₀	2-Pentene, (E)-	c646048
704	C₅H₁₀	2-Pentene, (Z)-	c627203
705	C₅H₁₀	Cyclopentane	c287923
706	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
707	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
708	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
709	C₅H₁₂	Butane, 2-methyl-	buta2
710	C₅H₁₂	Pentane	pentane
711	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
712	Si(CH₃)₄	tetramethylsilane	tms
713	N₂O₃	Dinitrogen trioxide	n2o3
714	C₃H₂N₂	Malononitrile	c3h2n2
715	C₂H₃N₃	1H-1,2,4-Triazole	c288880
716	C₃H₄N₂	1H-Pyrazole	1hpyraz
717	C₄H₅N	(E)-2-Butenenitrile	c627269
718	C₄H₅N	(Z)-2-Butenenitrile	c1190767
719	C₄H₅N	2H-pyrrole	pyrrole2
720	C₄H₅N	3H-pyrrole	pyrrole3
721	C₄H₅N	Cyclopropanecarbonitrile	c5500210
722	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
723	C₃H₆N₂	3-Aminopropionitrile	c151188
724	C₅H₈	Bicyclo[2.1.0]pentane	c185944
725	C₅H₈	Spiropentane	c157404
726	C₄H₉N	Cyclobutylamine	cbam
727	C₄H₉N	Pyrrolidine	pyrrolidine
728	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
729	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
730	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
731	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
732	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
733	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
734	C₃O₂⁺	Carbon suboxide cation	c3o2+
735	CaCO₃	Calcium Carbonate	caco3
736	ONONO	Nitrosyl nitrite	onono
737	PO₄^---	phosphate	po4---
738	SO₄^--	sulfate	so4--
739	HOONO₂	peroxy nitric acid	hoono2
740	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
741	C₃H₂O₂	Propiolic acid	c3h2o2
742	CHOCOOH	oxo acetic acid	oaa
743	H₂SO₄	Sulfuric acid	h2so4
744	H₂SeO₄	Selenic acid	h2seo4
745	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
746	CH₃NO₃	Methyl nitrate	ch3no3
747	H₃PO₄	Phosphoric Acid	h3po4
748	C₄H₄O	Furan	furan
749	C₄H₄O⁺	Furan cation	furan+
750	C₄H₄S	Thiophene	furans
751	C₃H₄O₂	β–Propiolactone	beta
752	C₃H₄O₂	2-Propenoic acid	propenoic2
753	C₃H₄O₂	Methyl glyoxal	megly
754	C₃H₄O₂	propanedial	propanedial
755	C₃H₄O₂	propenalol	propenalol
756	HOCHCCHOH	allenediol	aldiol
757	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
758	C₂H₄O₃	trioxolane124	triox
759	HOCH₂COOH	Hydroxyacetic acid	hac
760	CH₂CHCONH₂	Acrylamide	c79061
761	CH₅N₃S	Hydrazinecarbothioamide	c79196
762	H₂NCH₂COOH	Glycine	glycine
763	C₄H₆O	cis-2-butenal	butenal2c
764	C₄H₆O	Cyclobutanone	cbutone
765	C₄H₆O	Furan, 2,3-dihydro-	furan23h
766	C₄H₆O	Furan, 2,5-dihydro-	furan25h
767	CH₂CHOCHCH₂	Vinyl ether	vinylether
768	CHOCHCHCH₃	2-Butenal	butenal2
769	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
770	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
771	C₂H₆N₂O	Urea, methyl-	c598505
772	C₃H₆O₂	1,3-Dioxolane	dioxolane
773	CH₃COOCH₃	methyl acetate	aame
774	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
775	C₃H₇NO	dimethylformamide	dmf
776	C₃H₇NO	Propanamide	propanam
777	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
778	C₄H₈O	Cyclobutanol	c2919235
779	C₄H₈O	Furan, tetrahydro-	thf
780	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
781	CH₃COCH₂CH₃	2-Butanone	buta2one
782	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
783	CHOCH₂CH₂CH₃	Butanal	butanal
784	C₃H₈O₂	1,3-Propanediol	c504632
785	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
786	C₃H₈O₂	Methane, dimethoxy-	c109875
787	C₃H₈O₂	Propylene glycol	c57556
788	C₃H₈S₂	1,3-Propanedithiol	c109808
789	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
790	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
791	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
792	C₄H₁₀O	Propane, 2-methoxy-	c598538
793	C₄H₁₀O⁺	1-Butanol cation	butanol1+
794	C₂H₅SC₂H₅	Diethyl sulfide	etset
795	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
796	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
797	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
798	FNO₃	Fluorine nitrate	fno3
799	ClONO₂	Chlorine nitrate	clono2
800	TiCl₄	Titanium tetrachloride	ticl4
801	ClO₄^-	perchlorate anion	clo4-
802	BF₄^-	tetrafluoroboron anion	bf4-
803	ClFO₃	Perchloryl fluoride	clfo3
804	SO₂F₂	Sulfuryl fluoride	so2f2
805	SO₂Cl₂	Sulfuryl chloride	so2cl2
806	F₃NO	Nitrogen trifluoride oxide	f3no
807	F₃PO	Phosphoryl fluoride	pf3o
808	Cl₃PO	Phosphoryl chloride	pcl3o
809	CF₄	Carbon tetrafluoride	cf4
810	SiF₄	Silicon tetrafluoride	sif4
811	CFCl₃	Trichloromonofluoromethane	cfcl3
812	CCl₄⁺	Carbon tetrachloride cation	ccl4+
813	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
814	SiCl₄	Silane, tetrachloro-	sicl4
815	CF₃I	trifluoroiodomethane	cf3i
816	CBrCl₃	Methane, bromotrichloro-	cbrcl3
817	GeCl₄	Germanium Tetrachloride	gecl4
818	CBr₃I	tribromoiododmethane	cbr3i
819	C₂HF₃	Trifluoroethylene	c2hf3
820	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
821	CHClCCl₂	Trichloroethylene	chclccl2
822	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
823	HClO₄	perchloric acid	hclo4
824	HSO₃F	Fluorosulfonic acid	hso3f
825	CF₃OH	trifluoromethanol	cf3oh
826	CHClCCHCl	1,3-dichloroallene	chclcchcl
827	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
828	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
829	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
830	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
831	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
832	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
833	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
834	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
835	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
836	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
837	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
838	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
839	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
840	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
841	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
842	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
843	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
844	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
845	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
846	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
847	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
848	C₄H₉F	1-fluorobutane	butaf1
849	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
850	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
851	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
852	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
853	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
854	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
855	C₆H₄	Benzyne	benzyne
856	C₆H₅	phenyl	phenyl
857	C₆H₅^-	phenyl anion	phenyl-
858	C₆H₆	2,4-Hexadiyne	hexadiyne
859	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
860	C₆H₆⁺	Benzene cation	c6h6+
861	C₆H₈	(E)-hexa-1,3,5-triene	c821078
862	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
863	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
864	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
865	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
866	C₆H₈	3-Methylenecyclopentene	c930267
867	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
868	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
869	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
870	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
871	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
872	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
873	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
874	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
875	C₆H₁₀	1-Hexyne	hexyne1
876	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
877	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
878	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
879	C₆H₁₀	2-Hexyne	c764352
880	C₆H₁₀	cyclohexene	cyclohexene
881	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
882	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
883	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
884	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
885	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
886	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
887	C₆H₁₂	(E)-2-Hexene	e2hexene
888	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
889	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
890	C₆H₁₂	(Z)-hex-2-ene	z2hexene
891	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
892	C₆H₁₂	3-methylenepentane	c760214
893	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
894	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
895	C₆H₁₂	Cyclohexane	cyclohexane
896	C₆H₁₂	Cyclopentane, methyl-	c96377
897	C₆H₁₂	Ethylcyclobutane	c4806615
898	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
899	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
900	C₆H₁₄	Hexane	hexane
901	C₆H₁₄	Pentane, 2-methyl-	penta2
902	C₆H₁₄	Pentane, 3-methyl-	penta3
903	C₄N₂	2-Butynedinitrile	c4n2
904	C₂H₂N₄	sym-tetrazine	ttz
905	C₃H₃N₃	1,3,5-Triazine	triazine135
906	CH₃N₅	5-Aminotetrazole	c4418615
907	C₄H₄N₂	1,3-Diazine	diazine13
908	C₄H₄N₂	Pyrazine	pyrazine
909	C₄H₄N₂	Pyridazine	pyridazine
910	C₄H₄N₂	Succinonitrile	c110612
911	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
912	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
913	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
914	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
915	C₅H₅N	E-2,4-pentadienenitrile	bdcn
916	C₅H₅N	Pyridine	pyridine
917	B₃N₃H₆	borazine	borazine
918	C₆H₆	Fulvene	fulvene
919	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
920	C₅H₇N	(E)-2-Pentenenitrile	c26294984
921	C₅H₇N	(E)-3-Pentenenitrile	c16529661
922	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
923	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
924	C₅H₇N	Cyclobutanecarbonitrile	c4426113
925	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
926	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
927	C₅H₉N	Pentanenitrile	c110598
928	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
929	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
930	C₅H₁₁N	Cyclopentanamine	cypentam
931	C₅H₁₁N	Piperidine	piper
932	C₄H₁₂N₂	1,2-Butanediamine	c4426486
933	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
934	Li₂CO₃	Lithium Carbonate	li2co3
935	Na₂CO₃	Sodium Carbonate	na2co3
936	C₂O₄^--	oxalate anion	c2o4
937	N₂O₄	Dinitrogen tetroxide	n2o4
938	C₂H₃NO₃	Oxamic acid	oxamic
939	C₄H₄O₂	2(5H)-Furanone	furanone
940	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
941	C₂H₄N₂O₂	Oxalamide	oxalamide
942	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
943	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
944	C₄H₅NO	3-Methylisoxazole	isox3m
945	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
946	C₄H₅NS	4-Methylthiazole	c693958
947	C₅H₆O	2-methylfuran	furan2m
948	C₅H₆O	3-Methylfuran	furan3m
949	C₅H₆S	Thiophene, 2-methyl-	c554143
950	C₅H₆S	Thiophene, 3-methyl-	c616444
951	C₄H₆O₂	2,3-Butanedione	c431038
952	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
953	C₄H₆O₂	Crotonic Acid	crot
954	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
955	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
956	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
957	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
958	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
959	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
960	C₄H₆OS	Vinyl sulfoxide	c1115157
961	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
962	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
963	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
964	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
965	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
966	C₄H₇NO	2-Pyrrolidinone	c616455
967	C₄H₇NO	Ethoxyacetonitrile	etoaccn
968	C₄H₇NO	Methacrylamide	c79390
969	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
970	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
971	C₃H₇ONO	Propyl nitrite	prono
972	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
973	CH₃CH(NH₂)COOH	Alanine	alanine
974	CH₃NHCH₂COOH	Sarcosine	sarcosine
975	NH₂CH₂CH₂COOH	β–alanine	betaalanine
976	NH₂COOC₂H₅	Urethane	urethane
977	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
978	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
979	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
980	NH₂CONHC₂H₅	Urea, ethyl-	c625525
981	C₄H₈O₂	1,3-Dioxane	dioxan13
982	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
983	C₄H₈O₂	1,4-Dioxane	dioxan14
984	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
985	C₄H₈OS	s-Ethyl thioacetate	c625605
986	C₃H₈O₃	1,2,3-Propanetriol	glycerin
987	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
988	C₄H₉NO	Butanamide	c541355
989	C₄H₉NO	Propanamide, 2-methyl-	c563837
990	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
991	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
992	C₅H₁₀O	2-Pentanone	mpk
993	C₅H₁₀O	Cyclopentanol	c96413
994	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
995	C₅H₁₀O	Pentanal	pal
996	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
997	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
998	C₅H₁₀S	Cyclopentanethiol	c1679078
999	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1000	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1001	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1002	C₄H₁₀O₂	1,3-Butanediol	budiol13
1003	C₄H₁₀O₂	1,4-Butanediol	budiol14
1004	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1005	C₄H₁₀OS	Diethyl sulfoxide	c70291
1006	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1007	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1008	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1009	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1010	C₅H₁₂O	1-Pentanol	pentanol1
1011	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1012	C₅H₁₂O	2-Pentanol	peol2
1013	C₅H₁₂O	3-Pentanol	pentan3ol
1014	C₅H₁₂O	Butane, 1-methoxy-	meobu
1015	C₅H₁₂O	Propane, 1-ethoxy-	proet
1016	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1017	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1018	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1019	C₅H₁₂S	1-Pentanethiol	c110667
1020	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1021	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1022	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1023	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1024	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1025	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1026	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1027	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1028	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1029	B₂F₄	Diboron tetrafluoride	b2f4
1030	C₂F₄	Tetrafluoroethylene	c2f4
1031	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1032	C₂FCl₃	fluorotrichloroethene	c2fcl3
1033	C₂Cl₄	Tetrachloroethylene	c2cl4
1034	AsF₅	Arsenic pentafluoride	asf5
1035	PCl₅	Phosphorus pentachloride	pcl5
1036	SF₅	Sulfur pentafluoride	sf5
1037	SbCl₅	Antimony pentachloride	sbcl5
1038	BrF₅	bromine pentafluoride	brf5
1039	ClF₅	chlorinepentafluoride	clf5
1040	CF₃CHO	trifluoroacetaldehyde	cf3cho
1041	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1042	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1043	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1044	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1045	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1046	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1047	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1048	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1049	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1050	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1051	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1052	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1053	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1054	C₆H₅CH₂	benzyl radical	benzyl
1055	C₆H₅CH₃	toluene	toluene
1056	C₇H₈	cycloheptatriene	cht
1057	C₇H₈	Norbornadiene	norbor
1058	C₇H₈	Quadricyclane	qucy
1059	C₇H₁₂	Norbornane	nor
1060	C₇H₁₄	cycloheptane	c7h14
1061	C₇H₁₆	2-methylhexane	2mhex
1062	C₇H₁₆	3-methylhexane	hex3m
1063	C₇H₁₆	heptane	heptane
1064	C₆H₇N	2-Methylpyridine	mp
1065	C₆H₅NH₂	aniline	aniline
1066	C₆H₁₃N	2-Methylpiperidine	pip2m
1067	C₆H₁₃N	cyclohexanamine	cham
1068	C₆H₁₅N	triethylamine	tea
1069	N₂O₅	Dinitrogen pentoxide	n2o5
1070	C₄H₂O₃	Maleic Anhydride	malan
1071	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1072	C₆H₅O	phenoxy radical	phenoxy
1073	C₅H₅NO	2(1H)-Pyridinone	c72762006
1074	C₅H₅NO	2(3H)-Pyridinone	c9000048
1075	C₅H₅NO	2(5H)-Pyridinone	c9000037
1076	C₅H₅NO	2-Pyridinol	c109104
1077	C₅H₅NO	3(2H)-Pyridinone	c9000004
1078	C₅H₅NO	3(4H)-Pyridinone	c9000026
1079	C₅H₅NO	3(6H)-Pyridinone	c9000015
1080	C₅H₅NO	3-Pyridinol	c109002
1081	C₅H₅NO	4(1H)-Pryidinone	c9000060
1082	C₅H₅NO	4(3H)-Pryidinone	c9000059
1083	C₅H₅NO	4-Pyridinol	c626642
1084	C₆H₅OH	phenol	phenol
1085	C₆H₆O	2,4-Cyclohexadienone	c24599573
1086	C₆H₅SH	Benzenethiol	phsh
1087	C₄H₈O₂S	Sulfolane	sulfolane
1088	CH(C₂H₃)₃	trivinyl methane	tvm
1089	C₆H₁₀O	cyclohexanone	chexo
1090	C₆H₁₂O	hexanal	c6h12o
1091	C₃H₇OC₃H₇	di-n-propyl ether	propr
1092	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1093	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1094	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1095	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1096	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1097	C₆H₅F	Fluorobenzene	bzf
1098	C₆H₅Cl	chlorobenzene	bzcl
1099	C₆H₅Br	bromobenzene	bzbr
1100	C₆H₅CCH	phenylacetylene	phac
1101	C₈H₆	benzocyclobutadiene	bcbd
1102	C₈H₆	Pentalene	pentalene
1103	C₆H₅CHCH₂	Styrene	styrene
1104	C₈H₈	cyclooctatetraene	cot
1105	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1106	CH₃C₆H₄CH₃	meta-xylene	mxylene
1107	CH₃C₆H₄CH₃	paraxylene	pxylene
1108	C₈H₁₈	Octane	c8h18
1109	C₆H₅CN	phenyl cyanide	phcn
1110	C₄O₄^--	squarate dianion	c4o4--
1111	S₈	Octasulfur	s8
1112	C₆H₄O₂	parabenzoquinone	pbq
1113	C₄H₄N₂O₂	Uracil	uracil
1114	C₆H₅OCH₃	Anisole	anisole
1115	C₆H₁₂O₂	Methyl pivalate	c598981
1116	C₆H₁₂O₂	Hexanoic acid	hexa
1117	C₄F₄	tetrafluorcyclobutadiene	c4f4
1118	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1119	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1120	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1121	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1122	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1123	C₂F₆	hexafluoroethane	c2f6
1124	IF₇	Iodine heptafluoride	if7
1125	C₆H₄F₂	metadifluorobenzene	mdfb
1126	C₆H₄F₂	orthodifluorobenzene	odfb
1127	C₉H₈	Indene	indene
1128	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1129	C₉H₁₂	n-propyl benzene	prbz
1130	C₅H₄N₄	purine	purine
1131	C₈H₇N	Indole	indole
1132	C₆H₅NO₂	Nitrobenzene	c6h5no2
1133	C₆H₅COOH	benzoic acid	benzo
1134	CH₃COC₆H₅	acetophenone	acph
1135	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1136	C₁₀H₁₆	adamantane	adamantane
1137	C₆N₄	Tetracyanoethylene	tcne
1138	C₆N₄^-	tetracyanoethylene anion	tcne-
1139	C₄F₆	perfluorobutadiene	c4f6
1140	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1141	C₃F₈	perfluoropropane	c3f8
1142	Fe(CO)₅	Iron pentacarbonyl	ipc
1143	Fe(C₅H₅)₂	ferrocene	fecp2
1144	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1145	C₁₂H₈	Acenaphthylene	acenaph
1146	C₁₂H₁₀	biphenyl	biphenyl
1147	C₁₂H₁₀	Heptalene	heptalene
1148	C₆F₆	hexafluorobenzene	c6f6
1149	C₁₄H₁₀	Anthracene	anth
1150	C₁₄H₁₀	Phenanthrene	phenanthrene
1151	C₁₆H₁₀	Pyrene	pyrene
1152	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