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

List of which calculations are completed at PBE1PBE /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	Li⁺	Lithium atom cation	¹S	K_h
14	K	Potassium atom	²S	K_h
15	LiH	Lithium Hydride	¹Σ	C_∞v
16	LiH⁺	lithium hydride cation	²Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Be⁺	Beryllium atom cation	²S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	ZnH⁺	Zinc, protonated
22	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
23	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
24	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
25	BeH₂⁺	Beryllium dihydride cation
26	B	Boron atom	²P	K_h
27	B	Boron atom	⁴P	K_h
28	B⁺	Boron atom cation	¹S	K_h
29	Al^-	Aluminum atom anion	³P	K_h
30	Al⁺	Aluminum atom cation	¹S	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	BH^-	boron monohydride anion	⁴Σ	C_∞v
37	GaH	Gallium monohydride	¹Σ	C_∞v
38	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
39	BH₂^-	boron dihydride anion	³B₁	C_2v
40	BH₂^-	boron dihydride anion	¹A₁	C_2v
41	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
42	BH₃	boron trihydride	¹A₁^'	D_3h
43	BH₃⁺	boron trihydride cation	²B₂	C_2v
44	BH₃⁺	boron trihydride cation		C_2v
45	AlH₃^-	aluminum trihydride anion		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	³P₁	K_h
50	C^-	Carbon atom anion	²D	K_h
51	C⁺	Carbon atom cation	²P	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	GeH	germylidene	²Π	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	GeH₂	germylene	¹A₁	C_2v
68	CH₃	Methyl radical	²A₁	D_3h
69	CH₃^-	methyl anion	¹A₁	C_3v
70	CH₃⁺	methyl cation	¹A₁^'	D_3h
71	SiH₃	Silyl radical	²A₁	C_3v
72	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
73	GeH₃	Germyl radical	²A₁	C_3v
74	GeH₃⁺	germyl cation	¹A₁^'	D_3h
75	CD₄	methane-d4	¹A₁	T_d
76	CH₂D₂	methane-d2	¹A₁	C_2v
77	CH₃D	methane-d	¹A₁	C_3v
78	CH₄	Methane	¹A₁	T_d
79	CH₄^-	Methane anion	²A₁	T_d
80	CH₄^-	Methane anion	²A₁	C_3v
81	CHD₃	methane-d3	¹A₁	C_3v
82	SiH₂D₂	silane-d2
83	SiH₄	Silane	¹A₁	T_d
84	GeH₄	Germane	¹A₁	T_d
85	SnH₄	Stannane
86	SiH₅⁺	Silane, protonated
87	N	Nitrogen atom	⁴S	K_h
88	N	Nitrogen atom	²D	K_h
89	N⁺	Nitrogen atom cation	³P	K_h
90	P	Phosphorus atom	⁴S	K_h
91	As	Arsenic atomic	⁴S	K_h
92	As^-	Arsenic anion	³P	K_h
93	As⁺	Arsenic cation	³P	K_h
94	Sb	Antimony atom
95	PH	phosphorus monohydride	³Σ^-	C_∞v
96	AsH	Arsenic monohydride	³Σ	C_∞v
97	SbH	Antimony monohydride
98	NH₂	Amino radical	²B₁	C_2v
99	NH₂⁺	Amino cation	³B₁	C_2v
100	NH₂⁺	Amino cation	¹A₁	C_2v
101	NH₃	Ammonia	¹A₁	C_3v
102	NH₃^-	Ammonia anion	²A₁	C_3v
103	NH₃⁺	ammonia cation	²A₂^"	D_3h
104	PH₃	Phosphine	¹A₁	C_3v
105	PH₃⁺	Phosphine cation	²A₁	C_3v
106	AsH₃	Arsine	¹A₁	C_3v
107	AsH₃⁺	Arsine cation	²A₁	C_3v
108	SbH₃	Stibine
109	AsH₄⁺	Arsonium
110	NH₄	Ammonium radical
111	NH₄⁺	ammonium cation	¹A₁	T_d
112	PH₄	Phosphoranyl radical
113	O	Oxygen atom	³S	K_h
114	O⁺	Oxygen atom cation	⁴S	K_h
115	S	Sulfur atom
116	Se	Selenium atom	³P	K_h
117	Se^-	Selenium atom anion	²P	K_h
118	Se⁺	Selenium atom cation	⁴S	K_h
119	Te	Tellurium atom
120	Te⁺	Tellurium atom cation
121	OH	Hydroxyl radical	²Π	C_∞v
122	OH^-	hydroxide anion	¹Σ	C_∞v
123	OH⁺	hydoxyl cation	³Σ	C_∞v
124	HSe	Selenium monohydride	²Π	C_∞v
125	HSe^-	selenium monohydride anion	¹Σ	C_∞v
126	HSe⁺	selenium monohydride cation	³Σ	C_∞v
127	TeH	Telluryl radical
128	H₂O	Water	¹A₁	C_2v
129	H₂O^-	water anion	²A₁	C_2v
130	H₂O^-	water anion	²A^'	C_s
131	H₂O⁺	water cation	²B₁	C_2v
132	HDO	Water-d1	¹A₁	C_2v
133	H₂S	Hydrogen sulfide	¹A₁	C_2v
134	H₂Se	Hydrogen selenide	¹A₁	C_2v
135	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
136	H₂Te	Hydrogen Telluride
137	H₃O⁺	hydronium cation	¹A₁	C_3v
138	H₃S⁺	Sulfonium cation	¹A₁	C_3v
139	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
140	F	Fluorine atom	²P	K_h
141	F^-	Fluorine atom anion	¹S	K_h
142	F⁺	Fluorine atom cation	³S	K_h
143	F⁺	Fluorine atom cation	¹D	K_h
144	Cl	Chlorine atom	²P	K_h
145	Br	Bromine atom	²P	K_h
146	Br^-	Bromine atom anion	¹S	K_h
147	Br⁺	Bromine atom cation	³P	K_h
148	I^-	Iodine atom anion	¹S	K_h
149	I⁺	Iodine atom cation	³P	K_h
150	HF	Hydrogen fluoride	¹Σ	C_∞v
151	HF^-	hydrogen fluoride anion	²Σ	C_∞v
152	HF⁺	hydrogen fluoride cation	²Π	C_∞v
153	HCl	Hydrogen chloride	¹Σ	C_∞v
154	HCl^-	hydrogen chloride anion	²Σ	C_∞v
155	HCl⁺	hydrogen chloride cation	²Π	C_∞v
156	HBr	hydrogen bromide	¹Σ	C_∞v
157	HBr^-	hydrogen bromide anion	²Σ	C_∞v
158	HBr⁺	hydrogen bromide cation	²Π	C_∞v
159	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
160	Ne	Neon atom	¹S	K_h
161	Ne	Neon atom
162	Ne⁺	Neon atom cation	²P	K_h
163	Xe	Xenon atom	¹S	K_h
164	HeLi⁺	Helium Lithium cation
165	NeH	neon hydrogen	²Σ	C_∞v
166	ArH⁺	Argon hydride cation	¹Σ	C_∞v
167	XeH⁺	Xenon, protonated	¹Σ	C_∞v
168	Li₂	Lithium diatomic	¹Σ_g	D_∞v
169	NaLi	lithium sodium	¹Σ	C_∞v
170	Na₂	Sodium diatomic	¹Σ_g	D_∞h
171	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
172	LiBe	Lithium Beryllium	²Σ	C_∞v
173	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
174	Be₂	Beryllium diatomic	³Π_g	D_∞h
175	LiB	Lithium boride	³Π	C_∞v
176	LiAl	Lithium Aluminum
177	BeB	Beryllium monoboride	²Π	C_∞v
178	B₂	Boron diatomic	³Σ_g	D_∞h
179	B₂	Boron diatomic	¹Σ_g	D_∞h
180	B₂	Boron diatomic	⁵Σ_u	D_∞h
181	B₂⁺	Boron diatomic cation	²Π	D_∞h
182	AlGa	Aluminum Gallium	³Σ	C_∞v
183	HBBH	Diborane(2)	³Σ_G	D_∞h
184	LiBH₄	Lithium borohydride	¹A₁	C_3v
185	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
186	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
187	B₂H₆	Diborane	¹A_g	D_2h
188	B₂H₆⁺	Diborane cation
189	LiC	Lithium Carbide	⁴Σ	C_∞v
190	BeC	Beryllium Carbide	³Σ^-	C_∞v
191	BeC	Beryllium Carbide
192	CaC	Calcium monocarbide
193	BC	boron monocarbide	⁴Σ^-	C_∞v
194	BSi	Boron silicide	²Σ	C_∞v
195	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
196	C₂	Carbon diatomic	³Σ_g^-
197	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
198	GeC	Germanium monocarbide	¹Σ	C_∞v
199	SiGe	Silicon Germanium
200	C₂H	Ethynyl radical	²Σ	C_∞v
201	C₂H^-	Ethynyl anion	¹Σ	C_∞v
202	C₂H₂	Acetylene	¹Σ_g	D_∞h
203	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
204	C₂H₂⁺	acetylene cation
205	CCH₂	vinylidene	³B₂	C_2v
206	H₂CC^-	vinylidene anion
207	HCCH^-	acetylene anion
208	HCCH^-	acetylene anion
209	Si₂H₂	disilyne
210	Si₂H₂	disilyne
211	Si₂H₂	disilyne
212	Si₂H₂	disilyne
213	CH₃Li	methyl lithium	¹A₁	C_3v
214	CH₂BH	methyleneborane	¹A₁	C_2v
215	C₂H₃	vinyl	²A^'	C_s
216	C₂H₃^-	vinyl anion	¹A^'	C_s
217	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
218	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
219	C₂H₄	Ethylene	¹A_g	D_2h
220	C₂H₄^-	Ethylene anion	²A_g	C_2h
221	C₂H₄⁺	Ethylene cation	²B₃	D₂
222	Si₂H₄	Disilene
223	Si₂H₄	Disilene
224	Si₂H₄	Disilene
225	CH₃BH₂	methylborane	¹A^'	C_s
226	C₂H₅	Ethyl radical	²A^'	C_s
227	C₂H₅^-	Ethyl anion	¹A^'	C_s
228	C₂H₆	Ethane	¹A_1g	D_3d
229	C₂H₆	Ethane	¹A₁^'	D_3h
230	C₂H₆⁺	ethane cation	²B_g	C_2h
231	C₂H₆⁺	ethane cation	²A_g	C_i
232	Si₂H₆	disilane	¹E_u	D_3d
233	C₂H₇⁺	Ethane, protonated	¹A	C₂
234	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
235	LiN	Lithium Nitride	³Σ	C_∞v
236	LiP	Lithium monophosphide
237	LiP	Lithium monophosphide
238	BeN	Beryllium mononitride	⁴Σ	C_∞v
239	BeN	Beryllium mononitride	²Π	C_∞v
240	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
241	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
242	MgN	Magnesium Nitride
243	MgN	Magnesium Nitride
244	AlP	Aluminum monophosphide	³Σ	C_∞v
245	GaAs	Gallium arsenide	³Π
246	GaAs	Gallium arsenide	¹Σ
247	BN	boron nitride	³Π	C_∞v
248	BN	boron nitride	¹Σ	C_∞v
249	CN	Cyano radical	²Σ	C_∞v
250	CN^-	cyanide anion	¹Σ	C_∞v
251	SiP	Silicon monophosphide	²Π	C_∞v
252	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
253	N₂	Nitrogen diatomic
254	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
255	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
256	PN	Phosphorus mononitride	¹Σ	C_∞v
257	HCN	Hydrogen cyanide	¹Σ	C_∞v
258	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
259	HNC⁺	hydrogen isocyanide cation
260	HCP⁺	Phosphaethyne cation
261	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
262	LiNH₂	lithium amide
263	HBNH	Boranimine	¹Σ	C_∞v
264	CNH₂	Aminomethylidyne radical	²B₂	C_2v
265	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
266	HCNH	methyleneazane	²A^'	CS cis
267	HCNH	methyleneazane	²A^'	CS trans
268	H₂NN	Isodiazene
269	N₂H₂	(E)-diazene	¹A_g	C_2h
270	N₂H₂	(Z)-Diazene	¹A₁	C_2v
271	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
272	CH₂NH	Methanimine	¹A^'	C_s
273	CH₂NH⁺	Methanimine cation
274	CHNH₂	aminomethylene
275	CHNH₂⁺	Aminocarbene cation
276	BH₂NH₂	Boranamine
277	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
278	N₂H₄	Hydrazine	¹A	C₂
279	N₂H₄⁺	hydrazine cation	²A_G	C_2h
280	CH₃NH₂	methyl amine	¹A^'	C_s
281	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
282	SiH₃NH₂	Silane, amino
283	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
284	BH₃PH₃	borane phosphine
285	BH₃NH₃	borane ammonia	¹A₁	C_3v
286	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
287	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
288	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
289	N₂H₇⁺	ammonia ammonium dimer
290	LiO	lithium oxide	²Σ	C_∞v
291	LiSe	Lithium monoselenide
292	BeO	beryllium oxide	¹Σ	C_∞v
293	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
294	CaO	Calcium monoxide	¹Σ	C_∞v
295	BO	boron monoxide	²Σ	C_∞v
296	GaO	Gallium monoxide	²Σ	C_∞v
297	GaS	Gallium monosulfide
298	CO	Carbon monoxide	¹Σ	C_∞v
299	CO^-	carbon monoxide anion	²Π	C_∞v
300	CO⁺	carbon monoxide cation	²Σ	C_∞v
301	SiO	Silicon monoxide	¹Σ	C_∞v
302	SiS	silicon monosulfide	¹Σ	C_∞v
303	CSe	Carbon monoselenide	¹Σ	C_∞v
304	GeO	Germanium monoxide	¹Σ	C_∞v
305	SiSe	Silicon Monoselenide
306	SiSe⁺	Silicon Monoselenide cation
307	GeSe	Germanium monoselenide
308	NO	Nitric oxide	²Π	C_∞v
309	NO^-	nitric oxide anion	³Σ	C_∞v
310	NO⁺	nitric oxide cation	¹Σ	C_∞v
311	PS	phosphorus sulfide	²Σ	C_∞v
312	O₂	Oxygen diatomic	³Σ_g	D_∞h
313	O₂	Oxygen diatomic	¹Δ_g	D_∞h
314	O₂^-	oxygen diatomic anion	²Π	D_∞h
315	O₂^--	dioxygen dianion
316	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
317	SO	Sulfur monoxide	³Σ	C_∞v
318	SO	Sulfur monoxide	¹Σ	C_∞v
319	SO⁺	sulfur monoxide cation	²Π	C_∞v
320	S₂	Sulfur diatomic	³Σ_g	D_∞h
321	SeO	Selenium monoxide	³Σ	C_∞v
322	TeO	Tellurium monoxide
323	Se₂	Selenium diatomic	³Σ_g	D_∞h
324	Te₂	Tellurium diatomic
325	LiOH	lithium hydroxide	¹Σ	C_∞v
326	BeOH	beryllium monohydroxide	²A^'	C_s
327	BeOH	beryllium monohydroxide	²Σ	C_∞v
328	HBO	Boron hydride oxide	¹Σ	C_∞v
329	HBS	hydrogen boron sulfide	¹Σ	C_∞v
330	COH	Hydroxymethylidyne
331	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
332	HCO	Formyl radical	²A^'	C_s
333	HCO^-	formyl anion	¹A^'	C_s
334	HCO⁺	Formyl cation	¹Σ	C_∞v
335	HNO	Nitrosyl hydride	¹A^'	C_s
336	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
337	NOH	Hydroxyimidogen	³A^"	C_s
338	NOH⁺	O-protonated nitric oxide	²A^'	C_s
339	HO₂	Hydroperoxy radical	²A^"	C_s
340	HO₂⁺	Hydroperoxy cation	³A^"	C_s
341	HSO⁺	Sulfur Monoxide, S-protonated
342	SOH	Sulfur Hydroxide
343	SOH⁺	Sulfur Monoxide, protonated
344	H₂CO	Formaldehyde	¹A₁	C_2v
345	H₂CO^-	formaldehyde anion	²A^'	C_s
346	H₂CO^-	formaldehyde anion
347	H₂CO⁺	formaldehyde cation	²B₂	C_2v
348	HOCH	hydroxycarbene	¹A^'	CS trans
349	HOCH	hydroxycarbene	¹A^'	CS cis
350	H₂CS	Thioformaldehyde	¹A₁	C_2v
351	H₂CS^-	thioformaldehyde anion
352	H₂CS^-	thioformaldehyde anion
353	H₂CSe	Selenoformaldehyde
354	H₂NO	nitroxide	²B₁	C_2v
355	H₂NO	nitroxide	²A^'	C_s
356	H₂O₂	Hydrogen peroxide	¹A	C₂
357	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
358	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
359	H₂OO	water oxide
360	HOSH	hydrogen thioperoxide
361	H₂Se₂	hydrogen diselenide
362	CH₂OH	Hydroxymethyl radical	²A	C₁
363	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
364	CH₃O^-	methoxy anion	¹A₁	C_3v
365	CH₃O⁺	Methoxy cation	³A₁	C_3v
366	NH₂OH	hydroxylamine	¹A^'	C_s
367	NH₂OH⁺	Hydroxylamine cation
368	NH₃O	Ammonia Oxide	¹A₁	C_3v
369	NH₂SH	Thiohydroxylamine
370	NH₂SH	Thiohydroxylamine
371	NH₃S	sulfidoazane
372	CH₃OH	Methyl alcohol	¹A^'	C_s
373	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
374	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
375	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
376	CH₃OH⁺	Methyl alcohol cation	²A	C₁
377	CH₃SH	Methanethiol	¹A^'	C_s
378	SiH₃OH	silanol
379	NH₂OH₂⁺	protonated hydroxylamine
380	NH₃OH⁺	N-protonated hydroxylamine
381	H₂OH₂O	water dimer	¹A^'	C_s
382	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
383	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
384	LiF	lithium fluoride	¹Σ	C_∞v
385	LiCl	lithium chloride	¹Σ	C_∞v
386	NaF⁺	sodium fluoride cation	²Σ	C_∞v
387	LiBr	Lithium Bromide	¹Σ	C_∞v
388	LiI	Lithium Iodide
389	NaI	Sodium Iodide
390	LiF⁺	lithium fluoride cation	²Π	C_∞v
391	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
392	CaBr	Calcium monobromide
393	BF	Boron monofluoride	¹Σ	C_∞v
394	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
395	GaF	Gallium monofluoride	¹Σ	C_∞v
396	AlBr	Aluminum monobromide
397	GaCl	Gallium monochloride	¹Σ_G	C_∞v
398	AlI	Aluminum monoiodide
399	GaBr	Gallium monobromide
400	CF	Fluoromethylidyne	²Π	C_∞v
401	SiCl	Clorosilylidyne	²Π	C_∞v
402	CBr	Carbon monobromide	²Π	C_∞v
403	GeF	Germanium monofluoride	²Π	C_∞v
404	GeCl	Germanium monochloride	²Π	C_∞v
405	GeCl⁺	Germanium monochloride cation
406	SiBr	Silicon monobromide	²Π	C_∞v
407	SiBr⁺	Silicon monobromide cation
408	NCl	nitrogen monochloride	³Σ	C_∞v
409	PBr	Phosphorus monobromide
410	FO	Oxygen monofluoride	²Π	C_∞v
411	ClO	Monochlorine monoxide	²Π	C_∞v
412	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
413	SF	Monosulfur monofluoride	²Π	C_∞v
414	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
415	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
416	BrO	Bromine monoxide	²Π	C_∞v
417	BrO⁺	Bromine monoxide cation
418	SBr	Sulfur monobromide radical
419	SBr⁺	Sulfur monobromide cation
420	IO	Iodine monoxide
421	SeBr	Selenium monobromide
422	BrCl	Bromine monochloride	¹Σ	C_∞v
423	F₂	Fluorine diatomic	¹Σ_g	D_∞h
424	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
425	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
426	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
427	ClF⁺	clorine monofluoride cation	²Π	C_∞v
428	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
429	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
430	BrF	Bromine monofluoride	¹Σ	C_∞v
431	IF	Iodine monofluoride	¹Σ	C_∞v
432	Br₂	Bromine diatomic	¹Σ_g	D_∞h
433	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
434	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
435	ICl	Iodine monochloride	¹Σ	C_∞v
436	IBr	Iodine monobromide	¹Σ	C_∞v
437	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
438	HCF	Fluoromethylene	¹A^'	C_s
439	HCF	Fluoromethylene	³A^"	C_s
440	HSiF	fluorosilylene
441	HSiCl	Chlorosilylene
442	HSiBr	monobromosilylene
443	HOF	Hypofluorous acid	¹A^'	C_s
444	HOCl	hypochlorous acid	¹A^'	C_s
445	HOCl⁺	hypochlorous acid cation
446	HOI	Hypoiodous acid
447	F₂H⁺	Fluorine, protonated	¹A^'	C_s
448	ClFH⁺	Chlorine fluoride, F-protonated
449	FClH⁺	Chlorine fluoride, Cl-protonated
450	CH₂Br	bromomethyl radical
451	CH₂F	fluoromethyl radical	²A	C_s
452	CH₂F⁺	fluoromethyl cation
453	CH₂Cl⁺	chloromethyl cation
454	CH₂Cl	chloromethyl radical	²A^'	C_s
455	CH₂Cl	chloromethyl radical	²B₁	C_2v
456	NH₂Cl	chloramine	¹A^'	C_s
457	CH₃F⁺	methyl fluoride cation
458	CD₃F	methylfluoride-d3	¹A₁	C_3v
459	CH₃F	Methyl fluoride	¹A₁	C_3v
460	CH₃Cl	Methyl chloride	¹A₁	C_3v
461	CH₃Cl⁺	Methyl chloride cation
462	SiH₃F	monofluorosilane	¹A₁	C_3v
463	SiH₃Cl	chlorosilane	¹A₁	C₁
464	CH₃Br	methyl bromide	¹A₁	C_3v
465	GeH₃F	monofluorogermane
466	GeH₃Cl	monochlorogermane
467	SiH₃I	Silyl Iodide
468	NH₃Cl⁺	protonated monochloroammonia
469	CH₃ClH⁺	methyl chloride, protonated
470	NH₄Cl	Ammonium chloride
471	LiNe⁺	Lithium Neon cation
472	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
473	Ar₂	Argon diatomic	¹S_g	D_∞h
474	Li₃	Lithium trimer	²B₂	C_2v
475	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
476	C₃	carbon trimer	¹Σ_g	D_∞h
477	C₃	carbon trimer	¹A₁	C_2v
478	SiC₂	Silicon dicarbide
479	C₃H₃	cyclopropenyl radical	²A^'	C_s
480	C₃H₄	cyclopropene	¹A₁	C_2v
481	CH₂CCH₂	allene	¹A₁	D_2d
482	CH₃CCH	propyne	¹A^'	C_3v
483	C₃H₅	Allyl radical	²A₂	C_2v
484	C₃H₅	Allyl radical	²A^"	C_s
485	CH₃CHCH	1-propenyl radical	²A^'	C_s
486	C₃H₆	Cyclopropane	¹A₁^'	D_3h
487	CH₂CHCH₃	Propene	¹A^'	C_s
488	C₃H₇	n-Propyl radical	²A^"	C₁
489	C₃H₇⁺	cyclopropane, protonated
490	CH₃CHCH₃	Isopropyl radical	²A	C₂
491	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
492	C₃H₈	Propane	¹A₁	C_2v
493	Si₃H₈	trisilane
494	LiCN	lithium cyanide	¹Σ	C*V LiCN
495	LiCN	lithium cyanide	¹A^'	C_s
496	LiCN	lithium cyanide	¹Σ	C*V LiNC
497	KCN	Potassium cyanide	¹A^'	C_s
498	ZnCN	Zinc monocyanide	²Σ	C_∞v
499	ZnNC	Zinc isocyanide	²Σ	C_∞v
500	AlCN	Aluminum monocyanide
501	AlNC	Aluminum isocyanide
502	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
503	CNN	Diazocarbene
504	NCN	Cyanoimidogen	³Σ_g	D_∞h
505	NCN	Cyanoimidogen	¹Σ_g	D_∞h
506	N₃	azide radical	²Π_g	D_∞h
507	N₃⁺	azide cation	³Σ_g	D_∞h
508	N₃⁺	azide cation	³Σ	C_∞v
509	HCCN	cyanomethylene	³A^"	C_s
510	HCCN	cyanomethylene	³Σ	C_∞v
511	HCCN	cyanomethylene
512	HN₃	hydrogen azide	¹A^'	C_s
513	HN₃⁺	Hydrazoic acid cation
514	HNCNH	diiminomethane	¹A	C₂
515	NH₂CN	cyanamide	¹A₁	C_2v
516	HNNNH⁺	1,2-Triazadienium
517	NH₂NN⁺	hydrazoic acid, protonated
518	CH₃CN	Acetonitrile	¹A₁	C_3v
519	CH₃CN^-	acetonitrile anion	²E	C_3v
520	CH₃CN^-	acetonitrile anion	²A^'	C_s
521	CHNCH₂	2H-Azirine
522	CHNHCH	1H-Azirine
523	H₂CCNH	Ethenimine
524	H₂CNCH	methyleneaminomethylene
525	HCCNH₂	Ethynamine
526	HCNCH₂⁺	2H-Azirine cation
527	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
528	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
529	NH₂CNH⁺	cyanamide, cn protonated
530	NH₃CN⁺	cyanamide, amine protonated
531	CH₂CHNH	vinylazine	²A^"	CS cis
532	CH₂CHNH	vinylazine	²A^"	CS trans
533	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
534	CH₃CHNH	ethanimine	¹A^'	CS NH down
535	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
536	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
537	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
538	CH₃CH₂NH₂	Ethylamine
539	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
540	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
541	Li₂O	dilithium oxide	¹Σ_g	D_∞h
542	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
543	Na₂O	disodium monoxide	¹A₁	C_2v
544	Na₂S	Sodium sulfide
545	Na₂S	Sodium sulfide
546	LiO₂	Lithium dioxide
547	NaO₂	Sodium superoxide
548	CCO	Dicarbon monoxide	³Σ	C_∞v
549	CCO	Dicarbon monoxide	¹Π	C_∞v
550	NCO	isocyanato radical	²Π	C_∞v
551	N₂O	Nitrous oxide	¹Σ	C_∞v
552	N₂O^-	Nitrous oxide anion	²A^'	C_s
553	CO₂	Carbon dioxide	¹Σ_g	D_∞h
554	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
555	OCS	Carbonyl sulfide	¹Σ	C_∞v
556	CS₂	Carbon disulfide	¹Σ_g	D_∞h
557	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
558	OCSe	Carbonyl selenide	¹Σ	C_∞v
559	SCSe	Carbon sulfide selenide
560	SCTe	Carbon sulfide Telluride
561	NO₂	Nitrogen dioxide	²A₁	C_2v
562	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
563	NSO	sulfinyl amidogen
564	SNO	Nitrogen oxide sulfide
565	O₃	Ozone	¹A₁	C_s
566	SO₂	Sulfur dioxide	¹A₁	C_2v
567	SSO	Disulfur monoxide	¹A^'	C_s
568	S₃	Sulfur trimer	¹A₁	C_2v
569	S₃	Sulfur trimer
570	S₃⁺	Sulfur trimer cation	²B₂	C_2v
571	SeO₂	Selenium dioxide	¹A₁	C_2v
572	TeO₂	Tellurium Dioxide
573	HCCO	ketenyl radical	²Π	C_∞v
574	HCCO	ketenyl radical	²A^"	C_s
575	HCNO	fulminic acid	¹Σ	C_∞v
576	HCNO	fulminic acid	¹A^'	C_s
577	HNCS	Isothiocyanic acid
578	HNCS	Isothiocyanic acid
579	HSCN	thiocyanic acid	¹A^'	C_s
580	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
581	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
582	HCOO	formate neutral radical	²A^'	C_s
583	HOCO	Hydrocarboxyl radical	¹A^'	cis
584	HOCO	Hydrocarboxyl radical	¹A^'	trans
585	O₃H⁺	protonated ozone	¹A^'	C_s
586	O₃H⁺	protonated ozone
587	C₂H₂O	Oxirene	¹A₁	C_2v
588	CH₂CO	Ketene	¹A₁	C_2v
589	CH₂CS	Thioketene
590	Be(OH)₂	Beryllium hydroxide
591	Be(OH)₂	Beryllium hydroxide
592	Be(OH)₂	Beryllium hydroxide
593	NH₂NO	Nitrosamide	¹A	C₁
594	H₂COO	Dioxymethyl radical	²A^'	C_s
595	H₂COO⁺	dioxymethyl cation	²A^'	C_s
596	HCOOH	Formic acid	¹A^'	C_s
597	HCOOH	Formic acid
598	H₂O₃	Hydrogen trioxide	¹A	C₂
599	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
600	BH₃CO	Borane carbonyl	¹A₁	C_3v
601	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
602	CH₂COH⁺	ketene, protonated
603	CH₂NOH	formaldoxime	¹A^'	C_s
604	CH₃NO	nitrosomethane	¹A^'	C_s
605	CHONH₂	formamide	¹A^'	Planar
606	CHONH₂	formamide	¹A	Non-Planar
607	CNOH₃	1,2-oxaziridine	¹A	C₁
608	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
609	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
610	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
611	CHSNH₂	thioformamide
612	NHCHSH	Methanimidothioic acid
613	C₂H₄O	Ethylene oxide	¹A₁	C_2v
614	C₂H₄O⁺	ethylene oxide cation
615	CH₃CHO	Acetaldehyde	¹A^'	C_s
616	CH₃CHO⁺	acetaldehyde cation
617	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
618	C₂H₄S	Thiirane	¹A₁	C_2v
619	CH₂CHSH	Ethenethiol
620	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
621	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
622	NH₂CHOH⁺	Formamide, O-protonated
623	CH₂(OH)₂	methanediol	¹A	C₂
624	CH₃SSH	Hydrogen methyl disulfide
625	HSCH₂SH	Methanedithiol
626	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
627	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
628	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
629	NH₂CH₂OH	aminomethanol
630	CH₃CH₂OH	Ethanol	¹A^'	C_s
631	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
632	CH₃CH₂SH	ethanethiol	¹A^'	C_s
633	CH₃CH₂SH	ethanethiol	¹A	C₁
634	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
635	CH₃SCH₃⁺	dimethyl sulfide cation
636	CNF	iso cyanogen fluoride	¹Σ	C_∞v
637	BrCN	Cyanogen bromide	¹Σ	C_∞v
638	ICN	Cyanogen iodide	¹Σ	C_∞v
639	FBO	Boron monofluoride monoxide
640	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
641	BeBr₂	Beryllium bromide
642	CaBr₂	Calcium dibromide
643	FCO	Carbonyl fluoride	²A^'	C_s
644	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
645	BF₂	Boron difluoride radical	²A₁	C_2v
646	FNO	Nitrosyl fluoride	¹A^'	C_s
647	ClNO	Nitrosyl chloride	¹A^'	C_s
648	OPCl	Phosphorus oxychloride
649	CF₂	Difluoromethylene	¹A₁	D_∞h
650	SiF₂	Silicon difluoride	¹A₁	C_2v
651	GeCl₂	Germanium dichloride	¹A₁	C_2v
652	FOO⁺	Fluorine dioxide cation
653	OClO	Chlorine dioxide	²B₁	D_∞h
654	OClO^-	Chlorine dioxide anion	¹A^'	C_s
655	BrOO	Bromine dioxide
656	OBrO	Bromine dioxide radical	²B₁	C_2v
657	PF₂	Phosphorus difluoride
658	PF₂⁺	Phosphorus difluoride cation
659	SF₂	sulfur difluoride	¹A₁	C_2v
660	SeF₂	Selenium difluoride
661	SeCl₂	Selenium Dichloride
662	SBr₂	Sulfur dibromide
663	SeBr₂	Selenium dibromide
664	F₃^-	trifluoride anion	¹Σ_g	D_∞h
665	Br₃^-	tribromide anion
666	I₃^-	triiodide
667	SFCl	Sulfur chloride fluoride
668	HCCF	Fluoroacetylene	¹Σ	C_∞v
669	HFCO⁺	formyl fluoride cation	²A^'	C_s
670	CHF₂	difluoromethyl radical	²A	C_s
671	CHF₂⁺	difluoromethyl cation
672	CHFCl	Chlorofluoromethyl radical
673	CHFCl⁺	Chlorofluoromethyl cation
674	CHCl₂⁺	dichloromethyl cation
675	CHBr₂	dibromomethyl radical
676	NHF₂	difluoramine
677	NHCl₂	dichloroamine
678	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
679	SiH₂F₂	difluorosilane
680	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
681	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
682	CH₂FI	fluoroiodomethane
683	CH₂Br₂	dibromomethane	¹A₁	C_2v
684	CH₂ClI	chloroiodomethane
685	CH₂I₂	Diiodomethane
686	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
687	CH₃MgBr	Methyl Magnesium Bromide
688	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
689	C₂H₃I	Vinyl iodide
690	CH₂FOH	fluoromethanol
691	CHClCH₃	1-chloroethyl radical	²A	C₁
692	C₂H₅Br	Ethyl bromide	¹A^'	C_s
693	C₂H₅I	Ethyl iodide
694	XeF₂	Xenon difluoride
695	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
696	C₄	Carbon tetramer	³Σ_g	D_∞h
697	C₄	Carbon tetramer
698	C₄H₂	Diacetylene	¹Σ_g	D_∞h
699	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
700	C₄H₄	cyclobutadiene	¹A_g	D_2h
701	C₄H₄	Tetrahedrane
702	C₄H₆	1-Methylcyclopropene	¹A	C₁
703	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
704	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
705	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
706	C₄H₈	methylcyclopropane	¹A^'	C_s
707	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
708	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
709	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
710	Li₃N	trilithium nitride	¹A^'	D_3h
711	Li₃N	trilithium nitride	¹A₁	C_3v
712	C₂N₂	Cyanogen	¹Σ_g	D_∞h
713	As₄	Arsenic tetramer	¹A₁	T_d
714	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
715	H₂CNCN	cyanamide, methylene
716	HNCCNH	Ethenediimine
717	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
718	CH₃N₃	methyl azide	¹A^'	C_s
719	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
720	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
721	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
722	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
723	C₂H₅CN	ethyl cyanide	¹A^'	C_s
724	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
725	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
726	H₂NCHCHNH₂	diaminoethylene
727	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
728	CH₆N₃⁺	guanidinium	¹A₁	D₃
729	CH₇N₃	triaminomethane
730	C₄H₈	cyclobutane	¹A₁	D_2d
731	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
732	N(SiH₃)₃	trisilylamine
733	(CH₃)₃NH⁺	protonated trimethyl amine
734	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
735	K₂O₂	dipotassium dioxide
736	C₃O	Tricarbon monoxide	¹Σ	C_∞v
737	ONNO	NO dimer	¹A_g	trans C2H
738	ONNO	NO dimer	¹A₁	cis C2V
739	CS₃^--	Carbonotrithioate
740	NO₃^-	nitrate anion	¹A₁^'	D_3h
741	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
742	SO₃	Sulfur trioxide	¹A₁^'	D_3h
743	SO₃^--	Sulfate dianion
744	S₄	Sulfur tetramer
745	S₄	Sulfur tetramer
746	S₄	Sulfur tetramer
747	TeO₃	Tellurium trioxide
748	HNO₃	Nitric acid	¹A^'	C_s
749	NH₂NO₂	nitramide	¹A^'	C_s
750	C₃H₂O	Propadienal
751	C₃H₂O	Propadienal
752	C₂H₂O₂	Ethanedial	¹A_g	C_2h
753	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
754	C₂H₃NO	Nitrosoethylene
755	CH₃NCO	methylisocyante
756	HOCH₂CN	cyanomethanol
757	CH₃NO₂	Methane, nitro-	¹A^'	C_s
758	NH₂COOH	Carbamic acid	¹A^'	C_s
759	NH₂COOH	Carbamic acid	¹A	C₁
760	H₃AlO₃	Aluminum hydroxide
761	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
762	CH₂CHCHO	Acrolein	¹A^'	C_s
763	CH₂CHCHO	Acrolein
764	NH₂CONH₂	Urea	¹A	C₂
765	NH₂CONH₂	Urea	¹A^'	C_s
766	NH₂CONH₂	Urea	¹A₁	C_2v
767	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
768	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
769	CH₃COCH₂	Acetonyl radical	²A^"	C_s
770	CH₂C(OH)NH₂	1-amino vinyl alchohol
771	CH₃C(OH)=NH	Ethaninidic acid
772	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
773	HCONHCH₃	N-methylformamide	¹A^'	CS cis
774	HCONHCH₃	N-methylformamide	¹A^'	CS trans
775	CH₃CSNH₂	Ethanethioamide
776	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
777	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
778	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
779	C₃H₅OH	Cyclopropanol	¹A	C₁
780	C₃H₆O	2-Propen-1-ol	¹A	C₁
781	C₃H₆O	Acetone enol	¹A^'	C_s
782	C₃H₆O	Oxetane	¹A₁	C_2v
783	C₃H₆O	Oxetane	¹A^'	C_s
784	CH₃CH₂CHO	Propanal	¹A^'	C_s
785	CH₃COCH₃	Acetone	¹A₁	C_2v
786	CH₃COCH₃^-	acetone anion	²A^'	C_s
787	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
788	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
789	C₃H₇OH	1-Propanol
790	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
791	Li₂F₂	Lithium fluoride dimer
792	FNO₂	Nitryl fluoride	¹A₁	C_2v
793	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
794	CF₂O	Carbonic difluoride	¹A₁	C_2v
795	CF₂O⁺	Carbonic difluoride cation
796	BF₃	Borane, trifluoro-	¹A^'	D_3h
797	BF₃⁺	boron trifluoride cation	²B₂	C_2v
798	BF₃⁺	boron trifluoride cation
799	BClF₂	Chlorodifluoroborane
800	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
801	BCl₃⁺	Boron Trichloride cation
802	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
803	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
804	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
805	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
806	CF₂Cl	difluorochloromethyl radical
807	CFCl₂	dichlorofluoromethyl radical
808	CBr₃	tribromomethyl radical
809	SSCl₂	Thiothionyl chloride
810	NF₃	Nitrogen trifluoride	¹A₁	C_3v
811	NCl₃	nitrogen trichloride	¹A₁	C_3v
812	SbF₃	Antimony Trifluoride
813	SbCl₃	Antimony Trichloride
814	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
815	NI₃	Nitrogen triiodide
816	PI₃	Phosphorus triiodide
817	IF₃	iodone trifluoride
818	HClO₃	Chloric Acid	¹A^'	C_s
819	HClO₃	Chloric Acid	¹A	C₁
820	CHF₃	Methane, trifluoro-	¹A₁	C_3v
821	SiHF₃	trifluorosilane
822	CHCl₃	Chloroform	¹A₁	C_3v
823	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
824	CHFClBr	fluorochlorobromomethane	¹A	C₁
825	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
826	CHF₂I	difluoroiodomethane
827	CHBr₂F	dibromofluoromethane
828	CHFClI	fluorochloroiodomethane
829	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
830	AsF₃H⁺	Arsenic trifluoride, protonated
831	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
832	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
833	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
834	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
835	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
836	CH₂BrCH₂Cl	1-bromo-2-chloroethane
837	CH₂BrCH₂Cl	1-bromo-2-chloroethane
838	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
839	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
840	CH₂CHCH₂F	Allyl Fluoride
841	CH₂CHCH₂F	Allyl Fluoride
842	CH₃CHCHF	trans-1-Fluoro-1-propene
843	CH₂FCH₂OH	2-fluoroethanol
844	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
845	CH₂FCH₂CH₃	1-Fluoropropane
846	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
847	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
848	B₅H₉	pentaborane9
849	C₅H₄	pentatetraene
850	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
851	C₅H₆	Propellane	¹A₁	D_3h
852	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
853	C₅H₈	Bicyclo[1.1.1]pentane
854	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
855	CH₂N₄	1H-Tetrazole	¹A^'	C_s
856	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
857	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
858	C₄H₄N	pyrrolide radical	²A₂	C_2v
859	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
860	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
861	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
862	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
863	C₄H₅N	Pyrrole	¹A₁	C_2v
864	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
865	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
866	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
867	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
868	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
869	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
870	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
871	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
872	B₂O₃	diboron trioxide
873	B₂O₃	diboron trioxide
874	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
875	ONONO	Nitrosyl nitrite	¹A₁	C_2v
876	HOONO₂	peroxy nitric acid	¹A	C₁
877	C₃H₂O₂	Propiolic acid	¹A^'	C_s
878	CHOOCHO	diformyl ether
879	C₃H₃NO	Isoxazole	¹A^'	C_s
880	C₃H₃NO	Oxazole	¹A^'	C_s
881	C₃H₃NS	Thiazole
882	C₄H₄O	Furan	¹A₁	C₂
883	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
884	C₄H₄Se	selenophene
885	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
886	HOCHCCHOH	allenediol	¹A	C₂
887	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
888	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
889	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
890	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
891	CH₂CHSCHCH₂	Divinyl sulfide
892	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
893	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
894	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
895	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
896	C₄H₁₀O	1-Butanol	¹A^'	C_s
897	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
898	C₄H₁₀O	Methyl propyl ether	¹A	C₁
899	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
900	C₄H₉SH	1-Butanethiol
901	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
902	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
903	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
904	GeF₄	Germanium tetrafluoride	¹A₁	T_d
905	CCl₄	Carbon tetrachloride	¹A₁	T_d
906	CBrCl₂F	bromodichlorofluoromethane
907	CBr₂ClF	dibromochlorofluoromethane
908	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
909	CCl₃I	trichloroiodomethane
910	CFClBrI	fluorochlorobromoiodomethane
911	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
912	CF₂I₂	difluorodiiodomethane
913	CBr₄	Carbon tetrabromide	¹A₁	T_d
914	CCl₂I₂	dichlorodiiodomethane
915	GeBr₄	Germanium tetrabromide
916	CI₄	tetraiodomethane
917	SiI₄	silicon tetraiodide
918	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
919	SeF₄	Selenium tetrafluoride
920	SCl₄	Sulfur tetrachloride
921	CF₃OH	trifluoromethanol	¹A^'	C_s
922	CH₂ClCCCl	1,3-dichloropropyne
923	CHCl₂CCH	3,3-dichloropropyne
924	CHCl₂CHO	dichloroacetaldehyde
925	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
926	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
927	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
928	CH₂FCH₂CH₂F	1,3-difluoropropane
929	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
930	XeF₄	Xenon tetrafluoride
931	C₂H₂N₂O	Furazan
932	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
933	C₆H₂	hexatriyne	¹Σ_g	D_∞h
934	C₆H₅^-	phenyl anion	¹A₁	C_2v
935	C₆H₆	Prismane
936	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
937	C₆H₆	Benzene	¹A_1g	D_6h
938	C₆H₆	Benzvalene	¹A₁	C_2v
939	C₆H₆	Dewar Benzene
940	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
941	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
942	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
943	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
944	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
945	C₆H₁₀	3-Hexyne	¹A₁	C_2v
946	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
947	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
948	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
949	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
950	C₆H₁₂	hex-1-ene	¹A^'	C_s
951	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
952	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
953	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
954	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
955	C₃H₂O₃	vinylene carbonate
956	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
957	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
958	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
959	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
960	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
961	C₅H₆O	2H-Pyran
962	C₅H₆O	2-methylfuran	¹A^'	C_s
963	C₅H₆O	3-Methylfuran	¹A^'	C_s
964	C₅H₆O	Pentadienal
965	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
966	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
967	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
968	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
969	C₃H₇ONO	Propyl nitrite	¹A	C₁
970	C₅H₈O	Cyclopentanone	¹A	C₂
971	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
972	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
973	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
974	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
975	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
976	C₄F₂	difluorobutadiyne
977	C₂ClF₃	Ethene, chlorotrifluoro-
978	C₂Br₄	tetrabromoethene
979	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
980	SiF₅^-	silicon pentafluoride anion
981	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
982	IF₅	pentafluoroiodine
983	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
984	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
985	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
986	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
987	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
988	C₄H₈O₂	Butanoic acid	¹A	C₁
989	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
990	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
991	C₇H₁₄	cycloheptane	¹A	C₂
992	CH(CN)₃	tricyanomethane
993	HN=C=C(CN)₂	Dicyanoketenimine
994	C₆H₁₅N	triethylamine	¹A	C₃
995	C₅H₄O₂	furfural	¹A^'	OCCO cis
996	C₅H₄O₂	furfural	¹A^'	OCCO trans
997	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
998	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
999	C₅H₈O₂	Acetylacetone	¹A	C₂
1000	C₇H₁₀	Norbornene
1001	C₆H₁₂O	Oxepane
1002	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1003	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1004	F₂CCCF₂	tetrafluoroallene
1005	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1006	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1007	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1008	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1009	C₈H₆	Calicene	¹A₁	C_2v
1010	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1011	C₈H₆	Pentalene	¹A_g	C_2h
1012	C₈H₈	cubane	¹A_1G	O_h
1013	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1014	C₈H₁₆	cyclooctane	¹A₁	D_4d
1015	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1016	S₄N₄	Tetrasulfur tetranitride
1017	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1018	C₅H₉NO₂	Proline	¹A	C₁
1019	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1020	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1021	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1022	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1023	C₆H₄Cl₂	1,4-dichlorobenzene
1024	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1025	C₉H₈	Indene	¹A^'	C_s
1026	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1027	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1028	C₉H₂₀	Nonane	¹A₁	C_2v
1029	C(CN)₄	tetracyanomethane	¹A₁	T_d
1030	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1031	CH₃COC₆H₅	acetophenone	¹A	C₁
1032	C₃F₆	hexafluoropropene
1033	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1034	C₈H₁₈O	1-Octanol
1035	C₁₀H₈	Azulene	¹A₁	C_2v
1036	C₁₀H₈	naphthalene	¹A_g	D_2h
1037	C₁₀H₁₀	bullvalene
1038	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1039	C₁₀H₂₂	Decane	¹A_G	C_2h
1040	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1041	C₄F₆	perfluorobutadiene	¹A	C₂
1042	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1043	C₁₂H₈	biphenylene	¹A_g	D_2h
1044	C₁₂H₁₀	Heptalene	¹A	C₂
1045	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1046	S₂F₁₀	disulphur decafluoride
1047	C₁₃H₁₀	Fluorene
1048	C₁₄H₁₄	Bibenzyl	¹A	C₂
1049	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1050	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1051	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1052	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1053	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1054	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	Na	Sodium atom	na
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH	sodium hydride	nah
20	NaH^-	sodium hydride anion	nah-
21	NaH⁺	sodium hydride cation	nah+
22	KH	Potassium hydride	kh
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Mg	Magnesium atom	mg
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	TiH	Titanium monohydride	tih
42	ZnH	Zinc monohydride	znh
43	MgH₂	magnesium dihydride	mgh2
44	CaH₂	Calcium Hydride	cah2
45	ZnH₂	Zinc hydride	znh2
46	B^-	Boron atom anion	b-
47	Al	Aluminum atom	al
48	Sc	Scandium atom	sc
49	Sc⁺	Scandium cation	sc+
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	ScH	Scandium monohydride	sch
56	ScH⁺	Scandium monohydride cation	sch+
57	BH₂	boron dihydride	bh2
58	AlH₂	aluminum dihydride	alh2
59	AlH₂^-	aluminum dihydride anion	alh2-
60	AlH₂⁺	aluminum dihydride cation	alh2+
61	BH₃^-	boron trihydride anion	bh3-
62	AlH₃	aluminum trihydride	alh3
63	AlH₃⁺	aluminum trihydride cation	alh3+
64	ScH₃	Scandium trihydride	sch3
65	GaH₃	Gallium trihydride	gah3
66	AlH₄^-	Aluminum tetrahydride anion	alh4-
67	C^-	Carbon atom anion	c-
68	Si	Silicon atom	si
69	Si⁺	Silicon atom cation	si+
70	Ti	Titanium atom	ti
71	Ti^-	Titanium atom anion	ti-
72	Ti⁺	Titanium atom cation	ti+
73	CH^-	methylidyne anion	ch-
74	CH⁺	Methylidyne cation	ch+
75	SiH^-	silicon monohydride anion	sih-
76	SiH⁺	silicon monohydride cation	sih+
77	GeH⁺	Germaniun monohyrdide cation	geh+
78	SiH₂	silicon dihydride	sih2
79	SiH₂^-	silicon dihydride anion	sih2-
80	SiH₂⁺	silicon dihydride cation	sih2+
81	GeH₂^-	germylene anion	geh2-
82	SiH₃^-	Silyl anion	sih3-
83	CH₄⁺	Methane cation	ch4+
84	SiH₄⁺	Silane cation	sih4+
85	N^-	Nitrogen atom anion	n-
86	P^-	Phosphorus atom anion	p-
87	P⁺	Phosphorus atom cation	p+
88	V	Vanadium atom	v
89	V⁺	Vanadium atom cation	v+
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	PH₄⁺	phosphonium cation	ph4+
105	O^-	Oxygen atom anion	o-
106	S	Sulfur atom	s
107	S^-	Sulfur atom anion	s-
108	S⁺	Sulfur atom cation	s+
109	Cr	Chromium atom	cr
110	DO	Hydroxyl-d	od
111	DS	Mercapto-d	ds
112	HS	Mercapto radical	hs
113	HS^-	mercapto anion	sh-
114	HS⁺	sulfur monohydride cation	sh+
115	CrH	Chromium hydride	crh
116	CrH⁺	Chromium hydride cation	crh+
117	D₂O	Deuterium oxide	d2o
118	D₂S	Hydrogen sulfide-d2	d2s
119	H₂S^-	Hydrogen sulfide anion	h2s-
120	H₂S⁺	Hydrogen sulfide cation	h2s+
121	Cl^-	Chlorine atom anion	cl-
122	Cl⁺	Chlorine atom cation	cl+
123	Mn	Manganese atom	mn
124	I	Iodine atom	iodine
125	DF	Hydrofluoric acid-d	df
126	DCl	Hydrochloric acid-d	dcl
127	HI	Hydrogen iodide	hi
128	HI⁺	Hydrogen iodide cation	hi+
129	H₂F⁺	dihydrogen fluoride cation	h2f+
130	H₂Cl⁺	dihydrogen monochloride cation	h2cl+
131	H₂I⁺	Iodonium	h2i+
132	Ne^-	Neon atom anion	ne-
133	Ar	Argon atom	ar
134	Ar^-	Argon atom anion	ar-
135	Ar⁺	Argon atom cation	ar+
136	Fe	Iron atom	fe
137	Kr	Krypton atom	kr
138	Kr⁺	Krypton cation	kr+
139	NeH⁺	neon hydrogen cation	neh+
140	KrH⁺	Protonated Krypton	krh+
141	H₂Ar	H2 Ar dimer	h2ar
142	Co	Cobalt atom	cobalt
143	Ni	Nickel atom	ni
144	Li₂^-	lithium diatomic anion	li2-
145	Li₂⁺	lithium diatomic cation	li2+
146	NaLi^-	lithium sodium anion	lina-
147	NaLi⁺	lithium sodium cation	lina+
148	LiK	Lithium Potassium	lik
149	Na₂⁺	sodium diatomic cation	na2+
150	NaK	Sodium Potassium	nak
151	NaK⁺	Sodium Potassium diatomic cation	nak+
152	K₂	Potassium diatomic	k2
153	Cu₂	Copper diatomic	cu2
154	LiMg	Lithium magnesium	limg
155	NaBe	Sodium Beryllium	nabe
156	NaMg	Sodium Magnesium	namg
157	Be₂^-	Beryllium diatomic anion	be2-
158	Be₂⁺	Beryllium diatomic cation	be2+
159	BeMg	Beryllium Magnesium	bemg
160	Mg₂	Magnesium diatomic	mg2
161	Mg₂^-	magnesium diatomic anion	mg2-
162	Mg₂⁺	magnesium diatomic cation	mg2+
163	Ca₂	Calcium diatomic	ca2
164	NaAl	Sodium aluminum	naal
165	B₂^-	Boron diatomic anion	b2-
166	BAl	Boron Aluminum	bal
167	Al₂	Aluminum diatomic	al2
168	Al₂^-	aluminum diatomic anion	al2-
169	Al₂⁺	aluminum diatomic cation	al2+
170	BGa	Boron Gallium	bga
171	Ga₂	Gallium diatomic	ga2
172	Al₂H₆	dialane	al2h6
173	Ga₂H₆	digallane	ga2h6
174	BC^-	boron monocarbide anion	bc-
175	BC⁺	boron monocarbide cation	bc+
176	AlC	Aluminum carbide	alc
177	BSi	Boron silicide	bsi
178	C₂^-	carbon diatomic anion	c2-
179	SiC	silicon monocarbide	sic
180	SiC^-	silicon monocarbide anion	sic-
181	SiC⁺	silicon monocarbide cation	sic+
182	Si₂	Silicon diatomic	si2
183	Si₂^-	silcon diatomic anion	si2-
184	Si₂⁺	silcon diatomic cation	si2+
185	Ge₂	Germanium diatomic	ge2
186	C₂H⁺	Ethynyl cation	c2h+
187	ZnCH₂	Zinc methylene	znch2
188	CCH₂	vinylidene	vinylidene
189	CuCH₃	monomethyl copper	cuch3
190	ZnCH₃	Zinc monomethyl	znch3
191	CH₃CH	methylmethylene	ch3ch
192	CH₂SiH₂	silaethylene	ch2sih2
193	C₂H₅⁺	Ethyl cation	c2h5+
194	CH₃SiH₃	methyl silane	ch3sih3
195	GeH₃CH₃	methyl germane	geh3ch3
196	LiN⁺	Lithium Nitride cation	lin+
197	BeN^-	Beryllium mononitride anion	ben-
198	BN^-	boron nitride anion	bn-
199	AlN^-	aluminum mononitride anion	aln-
200	AlN⁺	aluminum mononitride cation	aln+
201	BP	Boron monophosphide	bp
202	GaN	Gallium mononitride	gan
203	GaP	Gallium monophosphide	gap
204	BN⁺	boron nitride cation	bn+
205	AlN	Aluminum nitride	aln
206	CN⁺	Cyano cation	cn+
207	CP	Carbon monophosphide	cp
208	CP^-	carbon monophosphide anion	cp-
209	CP⁺	carbon monophosphide cation	cp+
210	SiN	Silicon nitride	sin
211	SiN^-	silicon mononitride anion	sin-
212	SiN⁺	silicon mononitride cation	sin+
213	SiP^-	Silicon monophosphide anion	sip-
214	SiP⁺	Silicon monophosphide cation	sip+
215	TiN	Titanium mononitride	tin
216	PN^-	phosphorus nitride anion	pn-
217	PN⁺	phosphorus nitride cation	pn+
218	P₂	Phosphorus diatomic	p2
219	P₂^-	phosphorus diatomic anion	p2-
220	P₂⁺	phosphorus diatomic cation	p2+
221	AsN	Arsenic mononitride	asn
222	AsP	Arsenic monophosphide	asp
223	SbN	Antimony nitride	sbn
224	As₂	Arsenic diatomic	as2
225	HNB	hydrogen nitrogen boron	hnb
226	HNC	hydrogen isocyanide	hnc
227	HCN^-	Hydrogen cyanide anion	hcn-
228	HCP	Phosphaethyne	hcp
229	NNH	Dinitrogen monohydride	nnh
230	HPO	Hydrogen phosphorus oxide	hpo
231	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
232	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
233	H₂CN⁺	hydrocyanonium cation	h2cn+
234	HCNH⁺	N-protonated HCN	hcnh+
235	CH₂PH	Phosphaethene	ch3p
236	P₂H₄	Diphosphine	p2h4
237	CH₃PH₂	Methyl phosphine	ch3ph2
238	CH₃NH₃⁺	protonated methylamine	ch3nh3+
239	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
240	LiO^-	lithium oxide anion	lio-
241	LiO⁺	lithium oxide cation	lio+
242	LiS	Lithium monosulfide	lis
243	LiS⁺	Lithium sulfide cation	lis+
244	NaO	sodium monoxide	nao
245	NaO^-	sodium oxide anion	nao-
246	NaO⁺	sodium oxide cation	nao+
247	KO	Potassium monoxide	ko
248	KO⁺	Potassium monoxide cation	ko+
249	NaS	Sodium sulfide	nas
250	CuO	Copper Monoxide	cuo
251	BeO^-	Beryllium monoxide anion	beo-
252	BeS	beryllium sulfide	bes
253	MgO	magnesium oxide	mgo
254	MgO^-	magnesium oxide anion	mgo-
255	MgO⁺	magnesium oxide cation	mgo+
256	MgS	magnesium sulfide	mgs
257	MgS^-	magnesium sulfide anion	mgs-
258	MgS⁺	magnesium sulfide cation	mgs+
259	CaS	Calcium sulfide	cas
260	ZnO	zinc monoxide	zno
261	ZnS	Zinc sulfide	zns
262	BeS^-	Beryllium monosulfide anion	bes-
263	BeS⁺	Beryllium monosulfide cation	bes+
264	BO^-	boron monoxide anion	bo-
265	AlO	Aluminum monoxide	alo
266	AlO^-	Aluminum monoxide anion	alo-
267	AlO⁺	aluminum monoxide cation	alo+
268	BS	boron sulfide	bs
269	BS^-	boron monosulfide anion	bs-
270	BS⁺	boron monosulfide cation	bs+
271	AlS	Aluminum sulfide	als
272	AlS^-	aluminum monosulfide anion	als-
273	AlS⁺	aluminum monosulfide cation	als+
274	ScO	Scandium monoxide	sco
275	BO⁺	boron monoxide cation	bo+
276	CS	carbon monosulfide	cs
277	CS^-	carbon monosulfide anion	cs-
278	CS⁺	carbon monosulfide cation	cs+
279	SiO^-	silicon monoxide anion	sio-
280	SiO⁺	silicon monoxide cation	sio+
281	SiS^-	silicon monosulfide anion	sis-
282	SiS⁺	silicon monosulfide cation	sis+
283	TiO	Titanium monoxide	tio
284	CSe^-	Carbon monoselenide anion	cse-
285	CSe⁺	Carbon monoselenide cation	cse+
286	GeO⁺	Germanium monoxide cation	geo+
287	GeS	Germanium monosulfide	ges
288	NS	Mononitrogen monosulfide	ns
289	NS^-	nitrogen sulfide anion	ns-
290	NS⁺	nitrogen sulfide cation	ns+
291	PO	Phosphorus monoxide	po
292	PO^-	phosphorus monoxide anion	po-
293	PO⁺	phosphorus monoxide cation	po+
294	PS^-	phosphorus monosulfide anion	ps-
295	PS⁺	phosphorus monosulfide cation	ps+
296	VO	Vanadium monoxide	vo
297	AsO	Arsenic monoxide	aso
298	NSe	Nitrogen monoselenide	nse
299	AsS	Arsenic monosulfide	ass
300	PSe	Phosphorus monoselenide	pse
301	AsSe	Arsenic monoselenide	asse
302	SO^-	sulfur monoxide anion	so-
303	S₂^-	sulfur diatomic anion	s2-
304	S₂⁺	sulfur diatomic cation	s2+
305	SeO^-	selenium monoxide anion	seo-
306	SeO⁺	selenium monoxide cation	seo+
307	SeS	Selenium monosulfide	ses
308	SeS^-	selenium monosulfide anion	ses-
309	SeS⁺	selenium monosulfide cation	ses+
310	Se₂^-	selenium diatomic anion	se2-
311	Se₂⁺	selenium diatomic cation	se2+
312	NaOH	sodium hydroxide	naoh
313	KOH	Potassium hydroxide	koh
314	MgOH	magnesium hydroxide	mgoh
315	CaOH	Calcium monohydroxide	caoh
316	HCS	Thioformyl radical	hcs
317	HCS^-	Thioformyl anion	hcs-
318	HCS⁺	Thioformyl cation	hcs+
319	HNO^-	Nitrosyl hydride anion	hno-
320	HNS	Sulfur imide	hns
321	HNS^-	Sulfur imide anion	hns-
322	HO₂^-	Hydroperoxy anion	ho2-
323	HS₂	Thiosulfeno radical	hs2
324	H₂CS⁺	thioformaldehyde cation	h2cs+
325	H₂S₂	Disulfane	h2s2
326	H₂S₂⁺	hydrogen disulfide cation	h2s2+
327	CH₃O	Methoxy radical	ch3o
328	CH₃S	thiomethoxy	ch3s
329	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
330	H₂POH	Phosphinous acid	h2poh
331	H₃PO	Phosphine oxide	h3po
332	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
333	CH₃SH⁺	Methanethiol cation	ch3sh+
334	CH₃SeH	Methane selenol	ch3seh
335	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
336	H₂ONH₃	Water Ammonia Dimer	h2onh3
337	LiCl^-	lithium chloride anion	licl-
338	LiCl⁺	lithium chloride cation	licl+
339	NaF	sodium fluoride	naf
340	NaF^-	sodium fluoride anion	naf-
341	KF	Potassium Fluoride	kf
342	NaCl	Sodium Chloride	nacl
343	NaCl^-	sodium chloride anion	nacl-
344	NaCl⁺	sodium chloride cation	nacl+
345	KCl	Potassium Chloride	kcl
346	CuF	Copper monofluoride	cuf
347	LiBr^-	lithium bromide anion	libr-
348	LiBr⁺	lithium bromide cation	libr+
349	CuCl	Copper monochloride	cucl
350	NaBr	Sodium Bromide	nabr
351	NaBr^-	sodium bromide anion	nabr-
352	NaBr⁺	sodium bromide cation	nabr+
353	KBr	Potassium Bromide	kbr
354	KI	Potassium Iodide	ki
355	LiF^-	lithium fluoride anion	lif-
356	BeF	Beryllium monofluoride	bef
357	BeF⁺	Beryllium monofluoride cation	bef+
358	BeCl	beryllium monochloride	becl
359	MgF	Magnesium monofluoride	mgf
360	MgF^-	magnesium fluoride anion	mgf-
361	MgF⁺	magnesium fluoride cation	mgf+
362	CaF	Calcium monofluoride	caf
363	MgCl	magnesium monochloride	mgcl
364	MgCl^-	magnesium monochloride anion	mgcl-
365	MgCl⁺	magnesium monochloride cation	mgcl+
366	CaCl	calcium monochloride	cacl
367	TiCl	Titanium Monochloride	ticl
368	ZnF	Zinc monofluoride	znf
369	ZnF^-	Zinc monofluoride anion	znf-
370	ZnF⁺	Zinc monofluoride cation	znf+
371	ZnCl	Zinc monochloride	zncl
372	BeCl^-	beryllium monochloride anion	becl-
373	BeCl⁺	beryllium monochloride cation	becl+
374	BF^-	Boron monofluoride anion	bf-
375	BF⁺	Boron monofluoride cation	bf+
376	AlF^-	Aluminum monofluoride anion	alf-
377	AlF⁺	Aluminum monofluoride cation	alf+
378	BCl	boron monochloride	bcl
379	BCl^-	boron monochloride anion	bcl-
380	BCl⁺	boron monochloride cation	bcl+
381	AlCl	Aluminum monochloride	alcl
382	AlCl^-	aluminum monochloride anion	alcl-
383	AlCl⁺	aluminum monochloride cation	alcl+
384	ScF	Scandium monofluoride	scf
385	BBr	Boron monobromide	bbr
386	GaF⁺	Gallium monofluoride cation	gaf+
387	GaCl⁺	Gallium monochloride cation	gacl+
388	CF^-	carbon monofluoride anion	cf-
389	CF⁺	carbon monofluoride cation	cf+
390	CCl	carbon monochloride	ccl
391	CCl^-	carbon monochloride anion	ccl-
392	CCl⁺	carbon monochloride cation	ccl+
393	SiF	silicon monofluoride	sif
394	SiF^-	silicon monofluoride anion	sif-
395	SiF⁺	silicon monofluoride cation	sif+
396	SiCl^-	silicon monochloride anion	sicl-
397	SiCl⁺	silicon monochloride cation	sicl+
398	GeF⁺	Germanium monofluoride cation	gef+
399	NF	nitrogen fluoride	nf
400	NF^-	nitrogen monofluorine anion	nf-
401	NF⁺	nitrogen monofluoirde cation	nf+
402	NCl^-	nitrogen monochloride anion	ncl-
403	NCl⁺	nitrogen monochloride cation	ncl+
404	PF	phosphorus monofluoride	pf
405	PF^-	phosphorus monofluoride anion	pf-
406	PF⁺	phosphorus monofluoride cation	pf+
407	PCl	phosphorus chloride	pcl
408	PCl^-	phosphorus monochloride anion	pcl-
409	PCl⁺	phosphorus monochloride cation	pcl+
410	AsF	Arsenic monofluoride	asf
411	NBr	nitrogen monobromide	nbr
412	AsCl	Arsenic monochloride	ascl
413	SbF	Antimony monofluoride	sbf
414	SbCl	Antimony monochloride	sbcl
415	FO^-	flourine oxide anion	fo-
416	FO⁺	fluorine monoxide cation	fo+
417	ClO^-	chlorine monoxide anion	clo-
418	SF^-	sulfur monofluoride anion	sf-
419	SCl	sulfur monochloride	scl
420	SCl^-	sulfur monochloride anion	scl-
421	BrO^-	Bromine monoxide anion	bro-
422	SeF	Selenium monofluoride	sef
423	SeCl	Selenium monochloride	secl
424	ClF^-	clorine monofluoride anion	clf-
425	Cl₂^-	chlorine diatomic anion	cl2-
426	BrF^-	bromine fluoride anion	brf-
427	BrF⁺	bromine fluoride cation	brf+
428	BrCl^-	bromine chloride anion	brcl-
429	BrCl⁺	bromine chloride cation	brcl+
430	I₂	Iodine diatomic	i2
431	HCCl	Chloromethylene	hccl
432	CHBr	bromomethylene	chbr
433	DOCl	Hypochlorous acid-d	docl
434	HOBr	Hypobromous acid	hobr
435	HOBr⁺	Hypobromous acid cation	hobr+
436	FHF	Hydrogen difluoride	fhf
437	FHF^-	Hydrogen difluoride anion	fhf-
438	Cl₂H⁺	Chlorine, protonated	cl2h+
439	NH₂F	monofluoroamine	nh2f
440	H₂F₂	Hydrogen fluoride dimer	h2f2
441	CD₃Cl	methyl chloride d3	cd3cl
442	SiH₃Br	bromosilane	sih3br
443	CH₃I	methyl iodide	ch3i
444	Ne₂	Neon diatomic	ne2
445	Ar₂⁺	Argon diatomic cation	ar2+
446	C₃⁺	carbon trimer cation	c3+
447	C₃H₃	Propargyl radical	propargyl
448	C₃H₃^-	Propargyl anion	c3h3-
449	C₃H₃⁺	cyclopropenyl cation	cpr+
450	C₃H₃⁺	Propargyl cation	c3h3+
451	C₃H₅⁺	Allyl cation	allyl+
452	Zn(CH₃)₂	dimethyl zinc	dmz
453	SiH₂(CH₃)₂	dimethylsilane	dms
454	NaCN	Sodium Cyanide	nacn
455	CuCN	Copper cyanide	cucn
456	N₃^-	azide anion	n3-
457	HCNN	diazomethyl radical	hcnn
458	CH₂N₂	diazirine	ch2n2
459	CH₂NN	diazomethane	ch2nn
460	CH₃CN⁺	Acetonitrile cation	ch3cn+
461	CH₃NC	methyl isocyanide	ch3nc
462	NHCHNH₂	aminomethanimine	cn2h4
463	C₂H₅N	Aziridine	c2h5n
464	CH₂CHNH₂	aminoethene	aminoethene
465	CH₂NCH₃	N-methylmethanimine	nmm
466	NH₂BHNH₂	diaminoborane	nh2bhnh2
467	CH₃NHCH₃	Dimethylamine	ch3nhch3
468	CH₃PHCH₃	dimethylphosphine	ch3phch3
469	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
470	Li₂S	dilithium sulfide	li2s
471	CNO^-	fulminate	cno-
472	NCO^-	cyanate	nco-
473	SCN	thiocyanato radical	scn
474	SCN^-	thiocyanide anion	scn-
475	BO₂	Boron dioxide	bo2
476	BO₂^-	Boron dioxide anion	bo2-
477	BO₂⁺	Boron dioxide cation	bo2+
478	N₂O⁺	Nitrous oxide cation	n2o+
479	NNS	Nitrogen sulfide	nns
480	PPO	Phosphorus oxide phosphide	ppo
481	CO₂^-	Carbon dioxide anion	co2-
482	OCS⁺	Carbonyl sulfide cation	cos+
483	SiO₂	silicon dioxide	sio2
484	CS₂^-	Carbon disulfide anion	cs2-
485	CS₂⁺	Carbon disulfide cation	cs2+
486	TiO₂	Titanium dioxide	tio2
487	SiS₂	Silicon disulfide	sis2
488	GeS₂	Germanium disulfide	ges2
489	CSe₂	Carbon diselenide	cse2
490	NO₂^-	Nitrogen dioxide anion	no2-
491	PO₂	Phosphorus dioxide	po2
492	PO₂^-	Phosphorus dioxide anion	po2-
493	PO₂⁺	Phosphorus dioxide cation	po2+
494	AsO₂	Aresenic dioxide	aso2
495	O₃^-	Ozone anion	o3-
496	O₃⁺	Ozone cation	o3+
497	SO₂^-	Sulfur dioxide anion	so2-
498	SO₂⁺	Sulfur dioxide cation	so2+
499	S₃^-	Sulfur trimer anion	s3-
500	SeO₂⁺	Selenium dioxide cation	seo2+
501	CS₂H⁺	Carbon disulfide, protonated	cs2h+
502	HNCO	Isocyanic acid	hnco
503	HOCN	cyanic acid	hocn
504	HCO₂^-	formate anion	hco2-
505	HNNO	nitrosoazane	hnno
506	HOCO⁺	Hydrocarboxyl cation	hoco+
507	HNO₂	Nitrous acid	hno2
508	HNO₂⁺	nitrous acid cation	hno2+
509	SO₂H⁺	protonated sulfur dioxide	so2h+
510	CH₂CO⁺	Ketene cation	ch2co+
511	HCCOH	ethynol	hccoh
512	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
513	CH₂O₂	Dioxirane	diox
514	HSSSH	trisulfane	hsssh
515	NaOCH₃	Sodium methoxide	naoch3
516	CH₂CHO	Vinyloxy radical	ch2cho
517	CH₃CO	Acetyl radical	ch3co
518	CH₃CO^-	Acetyl anion	ch3co-
519	CH₃CO⁺	acetyl cation	ch3co+
520	CH₂OOH	CH2OOH radical	ch2ooh
521	CH₃OO	methylperoxy radical	ch3oo
522	CH₃OO^-	methylperoxy anion	ch3oo-
523	CH₃OO⁺	methylperoxy cation	ch3oo+
524	CH₂CHOH	ethenol	ch2choh
525	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
526	CH₃OOH	Methyl peroxide	ch3ooh
527	H₂OH₂CO	water formaldehyde dimer	h2oh2co
528	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
529	CH₃CH₂O	Ethoxy radical	ethoxy
530	CH₃OCH₂	methoxymethyl radical	ch3och2
531	CH₃SeCH₃	dimethylselenide	dmse
532	CH₃OHH₂O	methanol water dimer	ch3ohh2o
533	H₂OCH₃OH	water methanol dimer	h2och3oh
534	CuF₂	Copper difluoride	cuf2
535	ZnF₂	Zinc difluoride	znf2
536	FCN	Cyanogen fluoride	fcn
537	ClCN	chlorocyanogen	clcn
538	MgF₂	Magnesium fluoride	mgf2
539	BeCl₂	Beryllium chloride	becl2
540	MgCl₂	Magnesium dichloride	mgcl2
541	CaCl₂	Calcium Chloride	cacl2
542	ZnCl₂	Zinc dichloride	zncl2
543	CaF₂	Calcium difluoride	caf2
544	ClCO	carbonyl monochloride	clco
545	FNS	Thionitrosyl fluoride	fns
546	FSN	Thiazyl fluoride	fsn
547	BrNO	Nitrosyl bromide	brno
548	INO	Nitrosyl iodide	ino
549	CF₂^-	Difluoromethylene anion	cf2-
550	CF₂⁺	Difluoromethylene cation	cf2+
551	CFCl	chlorofluoromethylene	cfcl
552	SiF₂⁺	Silicon difluoride cation	sif2+
553	CCl₂	dichloromethylene	ccl2
554	CCl₂^-	dichloromethylene anion	ccl2-
555	CCl₂⁺	dichloromethylene cation	ccl2+
556	SiCl₂	Dichlorosilylene	sicl2
557	GeF₂	Germanium difluoride	gef2
558	CBr₂	dibromomethylene	cbr2
559	FOO	Dioxygen monofluoride radical	foo
560	ClOO	chloroperoxy radical	cloo
561	ClOO⁺	chloroperoxy cation	cloo+
562	OClO⁺	Chlorine dioxide cation	oclo+
563	ClSO	Sulfur chloride oxide	clso
564	ClS₂	Sulfur chloride	cls2
565	NF₂	Difluoroamino radical	nf2
566	NF₂⁺	Difluoroamino cation	nf2+
567	FClO	chlorosyl fluoride	fclo
568	F₂O	Difluorine monoxide	f2o
569	ClOF	Chlorine hypofluorite	clof
570	SF₂^-	sulfur difluoride anion	sf2-
571	SF₂⁺	sulfur difluoride cation	sf2+
572	Cl₂O	Dichlorine monoxide	cl2o
573	SCl₂	Sulfur dichloride	scl2
574	BrOCl	Bromine hypochlorite	brocl
575	BrOBr	Bromine oxide	brobr
576	Cl₃^-	trichloride anion	cl3-
577	HCCF⁺	fluoroacetylene cation	hccf+
578	HCCCl	Chloroacetylene	hcccl
579	HCCBr	bromoacetylene	hccbr
580	HFCO	formyl fluoride	hfco
581	COHCl	Formyl chloride	cohcl
582	COHBr	Formyl bromide	cohbr
583	BHF₂	Difluoroborane	bhf2
584	BHCl₂	Borane, dichloro-	bhcl2
585	CHCl₂	dichloromethyl radical	chcl2
586	HOClO	Chlorous acid	hoclo
587	CH₂FCl	fluorochloromethane	ch2fcl
588	CH₂BrF	Methane, bromofluoro-	ch2fbr
589	CH₂BrI	bromoiodomethane	ch2bri
590	CH₂CHF⁺	fluoroethene cation	ch2chf+
591	C₂H₃Cl	Ethene, chloro-	ch2chcl
592	C₂H₃Br	vinyl bromide	c2h3br
593	CH₃OCl	methyl hypochlorite	ch3ocl
594	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
595	C₂H₅F	fluoroethane	c2h5f
596	CH₃CH₂Cl	Ethyl chloride	c2h5cl
597	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
598	KrF₂	Krypton difluoride	krf2
599	C₄⁺	Carbon tetramer cation	c4+
600	C₂H₃CCH	1-Buten-3-yne	c2h3cch
601	H₂CCCCH₂	Butatriene	h2cccch2
602	C₄H₆	Cyclobutene	c822355
603	C₄H₆	Methylenecyclopropane	c6142730
604	CH₂CCHCH₃	1,2-Butadiene	butad12
605	CH₃CCCH₃	2-Butyne	c503173
606	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
607	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
608	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
609	B(CH₃)₃	trimethylborane	bme3
610	Al(CH₃)₃	trimethyl aluminum	tma
611	C(CH₃)₃	Tert-butyl radical	tbutyl
612	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
613	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
614	CH₃CH(CH₃)CH₃	Isobutane	isobutane
615	SiH(CH₃)₃	trimethylsilane	trimsi
616	C₂N₂⁺	Cyanogen cation	c2n2+
617	P₄	Phosphorus tetramer	p4
618	HCCCN	Cyanoacetylene	hcccn
619	C₃H₃N	acrylonitrile	ch2chcn
620	CH₅N₃	Guanidine	guanidine
621	C₃H₇N	Cyclopropylamine	cpram
622	C₃H₇N	Azetidine	azet
623	C₂H₈N₂	Ethylenediamine	ethdiam
624	CH₃NHNHCH₃	dimethyl hydrazine	dmh
625	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
626	N(CH₃)₃	Trimethylamine	trimeam
627	P(CH₃)₃	trimethylphosphine	tmp
628	As(CH₃)₃	trimethyl arsine	tmas
629	Li₂O₂	dilithium dioxide	li2o2
630	Na₂O₂	disodium dioxide	na2o2
631	B₂O₂	Diboron dioxide	b2o2
632	S₂N₂	Disulfur dinitride	s2n2
633	CO₃	Carbon trioxide	co3
634	CO₃^--	carbonate	co3--
635	NO₃	Nitrogen trioxide	no3
636	SO₃^-	Sulfur trioxide anion	so3-
637	SO₃⁺	Sulfur trioxide cation	so3+
638	SeO₃	selenium trioxide	seo3
639	HCO₃^-	bicarbonate anion	hco3-
640	HSO₃	Hydroxysulfonyl radical	hso3
641	C₂H₂CO	cyclopropenone	c2h2co
642	HCCCHO	2-propynal	hcccho
643	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
644	H₂CO₃	Carbonic acid	h2co3
645	H₂CS₃	thiocarbonic acid	h2cs3
646	H₂SO₃	Sulfurous acid	h2so3
647	CH₃COO^-	acetate anion	ch3coo-
648	CH₃ONO	Methyl nitrite	ch3ono
649	H₃BO₃	Boric acid	h3bo3
650	C₃H₄O	2-Propyn-1-ol	c107197
651	C₃H₄O	allenol	c9000071
652	C₃H₄O	Cyclopropanone	cpone
653	C₃H₄O	Methylketene	c6004440
654	NH₂CONH₂⁺	Urea cation	urea+
655	NH₂CSNH₂	Thiourea	thiourea
656	C₂H₄O₂	1,3-dioxetane	c2h4o2
657	CH₃COOH	Acetic acid	ch3cooh
658	CH₃OCHO	methyl formate	ch3ocho
659	CHOCH₂OH	hydroxy acetaldehyde	haa
660	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
661	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
662	HCOOHH₂O	Formic acid water dimer	hcoohh2o
663	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
664	CH₃CONH₂	Acetamide	acetamide
665	C₂H₅OO	ethylperoxy radical	c2h5oo
666	C₃H₆O	Propylene oxide	prox
667	C₃H₆S	Thietane	thietane
668	C₃H₆S	Thiirane, methyl-	methiirane
669	CH₃CSCH₃	Thioacetone	ch3csch3
670	C₂H₆O₂	1,2-Ethanediol	ethdiol
671	CH₃OOCH₃	dimethylperoxide	dmp
672	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
673	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
674	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
675	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
676	C₃H₇SH	1-Propanethiol	prsh
677	CH₃CHSHCH₃	2-Propanethiol	isoprsh
678	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
679	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
680	Na₂F₂	Sodium Fluoride Dimer	na2f2
681	Na₂Cl₂	Disodium dichloride	na2cl2
682	C₂F₂	difluoroacetylene	c2f2
683	C₂Cl₂	dichloroacetylene	c2cl2
684	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
685	ClNO₂	Nitryl chloride	clno2
686	ClONO	chlorine nitrite	clono
687	BrONO	Bromine nitrite	brono
688	N₂F₂	(Z)-Difluorodiazene	n2f2_z
689	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
690	COFCl	Carbonic chloride fluoride	cofcl
691	CCl₂O	Phosgene	cl2co
692	Cl₂CS	Thiophosgene	cl2cs
693	COBr₂	Carbonic dibromide	cobr2
694	BF₃^-	Borane, trifluoro- anion	bf3-
695	AlF₃	Aluminum trifluoride	alf3
696	AlF₂Cl	Aluminum chloride difluoride	alclf2
697	ScF₃	Scandium trifluoride	ScF3
698	AlFCl₂	Aluminum dichloride fluoride	alcl2f
699	AlCl₃	Aluminum trichloride	alcl3
700	BBr₃	Boron tribromide	bbr3
701	AlBr₃	Aluminum Bromide	albr3
702	ClO₃	Chlorine trioxide	clo3
703	ClO₃^-	chlorate anion	clo3-
704	BrO₃^-	Bromate anion	bro3-
705	CF₃	Trifluoromethyl radical	cf3
706	SiF₃	Silicon trifluoride radical	sif3
707	SiF₃⁺	Silicon trifluoride cation	sif3+
708	CCl₃	Trichloromethyl radical	ccl3
709	CCl₃^-	Trichloromethyl anion	ccl3-
710	CCl₃⁺	Trichloromethyl cation	ccl3+
711	SiCl₃	trichlorosilyl radical	sicl3
712	SiCl₃⁺	trichlorosilyl cation	sicl3+
713	FOOF	Perfluoroperoxide	foof
714	ClO₂F	Chloryl fluoride	clo2f
715	F₂SO	Thionyl Fluoride	f2so
716	ClOOCl	Dichlorine dioxide	cloocl
717	FSSF	Difluorodisulfane	fssf
718	S₂F₂	Thio-thionyl fluoride	s2f2
719	SOCl₂	thionyl chloride	socl2
720	SeOCl₂	selenium oxychloride	seocl2
721	NF₃^-	Nitrogen trifluoride anion	nf3-
722	NF₃⁺	Nitrogen trifluoride cation	nf3+
723	PF₃	Phosphorus trifluoride	pf3
724	AsF₃	Arsenic trifluoride	asf3
725	PCl₃	Phosphorus trichloride	pcl3
726	AsCl₃	Arsenous trichloride	ascl3
727	PBr₃	Phosphorus tribromide	pbr3
728	AsBr₃	Arsenic tribromide	asbr3
729	ClSSCl	Disulfur dichloride	s2cl2
730	SF₃	Sulfur trifluoride	sf3
731	ClF₃	Chlorine trifluoride	clf3
732	BrF₃	Bromine trifluoride	brf3
733	CHF₂Cl	difluorochloromethane	chf2cl
734	CHFCl₂	fluorodichloromethane	chfcl2
735	CDCl₃	trichloromethane-d	cdcl3
736	SiHCl₃	Trichlorosilane	sihcl3
737	CHCl₂I	dichloroiodomethane	chcl2i
738	CHClBr₂	Methane, dibromochloro-	chclbr2
739	CHBr₃	bromoform	chbr3
740	CHI₃	Iodoform	chi3
741	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
742	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
743	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
744	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
745	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
746	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
747	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
748	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
749	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
750	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
751	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
752	CH₃COF	Acetyl fluoride	ch3cof
753	CH₂ClCHO	chloroacetaldehyde	ch2clcho
754	CH₃COCl	Acetyl Chloride	ch3cocl
755	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
756	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
757	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
758	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
759	CH₂CFCH₃	2-fluoropropene	2fpro
760	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
761	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
762	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
763	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
764	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
765	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
766	CH₃CH₂CH₂Br	n-propyl bromide	prbr
767	CH₃CHBrCH₃	i-propyl bromide	iprbr
768	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
769	C₅H₅^-	cylopentadienyl anion	c5h5-
770	C₅H₆	1,3-Cyclopentadiene	c542927
771	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
772	C₅H₆	3-Penten-1-yne, (E)-	c2004695
773	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
774	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
775	C₅H₆	Cyclopropylacetylene	c6746947
776	C₅H₇	1,3-pentadienyl radical	pdyl
777	C₅H₇	cyclopentenyl radical	cpyl
778	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
779	C₅H₈	1,2-Pentadiene	c591957
780	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
781	C₅H₈	1,3-Pentadiene, (E)-	c2004708
782	C₅H₈	1,4-Pentadiene	c591935
783	C₅H₈	1-pentyne	a1pentyne
784	C₅H₈	2,3-Pentadiene	c591968
785	C₅H₈	Cyclobutane, methylene-	c1120565
786	C₅H₈	Cyclopentene	c142290
787	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
788	C₅H₁₀	1-Butene, 2-methyl-	c563462
789	C₅H₁₀	2-Butene, 2-methyl-	c513359
790	C₅H₁₀	2-Pentene, (E)-	c646048
791	C₅H₁₀	2-Pentene, (Z)-	c627203
792	C₅H₁₀	Cyclopentane	c287923
793	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
794	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
795	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
796	C₅H₁₂	Butane, 2-methyl-	buta2
797	C₅H₁₂	Pentane	pentane
798	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
799	Si(CH₃)₄	tetramethylsilane	tms
800	N₂O₃	Dinitrogen trioxide	n2o3
801	C₃H₂N₂	Malononitrile	c3h2n2
802	C₂H₃N₃	1H-1,2,4-Triazole	c288880
803	C₃H₄N₂	1H-Pyrazole	1hpyraz
804	C₄H₅N	(E)-2-Butenenitrile	c627269
805	C₄H₅N	(Z)-2-Butenenitrile	c1190767
806	C₄H₅N	2H-pyrrole	pyrrole2
807	C₄H₅N	3H-pyrrole	pyrrole3
808	C₄H₅N	Cyclopropanecarbonitrile	c5500210
809	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
810	C₃H₆N₂	3-Aminopropionitrile	c151188
811	C₅H₈	Bicyclo[2.1.0]pentane	c185944
812	C₅H₈	Spiropentane	c157404
813	C₄H₉N	Cyclobutylamine	cbam
814	C₄H₉N	Pyrrolidine	pyrrolidine
815	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
816	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
817	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
818	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
819	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
820	C₃O₂⁺	Carbon suboxide cation	c3o2+
821	MgCO₃	Magnesium Carbonate	mgco3
822	CaCO₃	Calcium Carbonate	caco3
823	PO₄^---	phosphate	po4---
824	SO₄^--	sulfate	so4--
825	HSO₄^-	bisulfate anion	hso4-
826	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
827	CHOCOOH	oxo acetic acid	oaa
828	H₂SO₄	Sulfuric acid	h2so4
829	H₂SeO₄	Selenic acid	h2seo4
830	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
831	CH₃NO₃	Methyl nitrate	ch3no3
832	H₃PO₄	Phosphoric Acid	h3po4
833	C₄H₄O⁺	Furan cation	furan+
834	C₄H₄S	Thiophene	furans
835	C₃H₄O₂	β–Propiolactone	beta
836	C₃H₄O₂	2-Propenoic acid	propenoic2
837	C₃H₄O₂	propanedial	propanedial
838	C₃H₄O₂	propenalol	propenalol
839	C₂H₄O₃	trioxolane124	triox
840	HOCH₂COOH	Hydroxyacetic acid	hac
841	CH₂CHCONH₂	Acrylamide	c79061
842	CH₅N₃S	Hydrazinecarbothioamide	c79196
843	H₂NCH₂COOH	Glycine	glycine
844	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
845	C₄H₆O	cis-2-butenal	butenal2c
846	C₄H₆O	Cyclobutanone	cbutone
847	C₄H₆O	Furan, 2,3-dihydro-	furan23h
848	C₄H₆O	Furan, 2,5-dihydro-	furan25h
849	CHOCHCHCH₃	2-Butenal	butenal2
850	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
851	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
852	C₂H₆N₂O	Urea, methyl-	c598505
853	C₃H₆O₂	1,3-Dioxolane	dioxolane
854	CH₃COOCH₃	methyl acetate	aame
855	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
856	C₃H₇NO	dimethylformamide	dmf
857	C₃H₇NO	Propanamide	propanam
858	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
859	C₄H₈O	Cyclobutanol	c2919235
860	C₄H₈O	Furan, tetrahydro-	thf
861	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
862	CH₃COCH₂CH₃	2-Butanone	buta2one
863	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
864	CHOCH₂CH₂CH₃	Butanal	butanal
865	C₃H₈O₂	1,3-Propanediol	c504632
866	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
867	C₃H₈O₂	Methane, dimethoxy-	c109875
868	C₃H₈O₂	Propylene glycol	c57556
869	C₃H₈S₂	1,3-Propanedithiol	c109808
870	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
871	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
872	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
873	C₄H₁₀O	Propane, 2-methoxy-	c598538
874	C₄H₁₀O⁺	1-Butanol cation	butanol1+
875	C₂H₅SC₂H₅	Diethyl sulfide	etset
876	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
877	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
878	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
879	FNO₃	Fluorine nitrate	fno3
880	ClONO₂	Chlorine nitrate	clono2
881	BrONO₂	Bromine nitrate	brono2
882	TiCl₄	Titanium tetrachloride	ticl4
883	ClO₄^-	perchlorate anion	clo4-
884	BF₄^-	tetrafluoroboron anion	bf4-
885	ClFO₃	Perchloryl fluoride	clfo3
886	SO₂F₂	Sulfuryl fluoride	so2f2
887	SO₂Cl₂	Sulfuryl chloride	so2cl2
888	F₃NO	Nitrogen trifluoride oxide	f3no
889	F₃PO	Phosphoryl fluoride	pf3o
890	Cl₃PO	Phosphoryl chloride	pcl3o
891	CF₄	Carbon tetrafluoride	cf4
892	SiF₄	Silicon tetrafluoride	sif4
893	TiF₄	Titanium tetrafluoride	tif4
894	CFCl₃	Trichloromonofluoromethane	cfcl3
895	CCl₄⁺	Carbon tetrachloride cation	ccl4+
896	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
897	SiCl₄	Silane, tetrachloro-	sicl4
898	CF₃I	trifluoroiodomethane	cf3i
899	CBrCl₃	Methane, bromotrichloro-	cbrcl3
900	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
901	GeCl₄	Germanium Tetrachloride	gecl4
902	CFBr₃	fluorotribromomethane	cfbr3
903	SiBr₄	Silicon tetrabromide	sibr4
904	CBr₃I	tribromoiododmethane	cbr3i
905	ClOF₃	Chlorine trifluoride oxide	clof3
906	C₂HF₃	Trifluoroethylene	c2hf3
907	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
908	CHClCCl₂	Trichloroethylene	chclccl2
909	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
910	HClO₄	perchloric acid	hclo4
911	HSO₃F	Fluorosulfonic acid	hso3f
912	CHClCCHCl	1,3-dichloroallene	chclcchcl
913	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
914	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
915	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
916	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
917	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
918	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
919	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
920	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
921	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
922	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
923	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
924	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
925	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
926	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
927	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
928	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
929	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
930	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
931	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
932	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
933	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
934	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
935	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
936	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
937	C₄H₉F	1-fluorobutane	butaf1
938	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
939	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
940	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
941	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
942	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
943	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
944	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
945	C₆H₄	Benzyne	benzyne
946	C₆H₅	phenyl	phenyl
947	C₆H₆	2,4-Hexadiyne	hexadiyne
948	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
949	C₆H₆⁺	Benzene cation	c6h6+
950	C₆H₈	(E)-hexa-1,3,5-triene	c821078
951	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
952	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
953	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
954	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
955	C₆H₈	3-Methylenecyclopentene	c930267
956	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
957	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
958	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
959	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
960	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
961	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
962	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
963	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
964	C₆H₁₀	1-Hexyne	hexyne1
965	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
966	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
967	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
968	C₆H₁₀	2-Hexyne	c764352
969	C₆H₁₀	cyclohexene	cyclohexene
970	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
971	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
972	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
973	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
974	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
975	C₆H₁₂	(E)-2-Hexene	e2hexene
976	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
977	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
978	C₆H₁₂	(Z)-hex-2-ene	z2hexene
979	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
980	C₆H₁₂	3-methylenepentane	c760214
981	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
982	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
983	C₆H₁₂	Cyclohexane	cyclohexane
984	C₆H₁₂	Cyclopentane, methyl-	c96377
985	C₆H₁₂	Ethylcyclobutane	c4806615
986	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
987	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
988	C₆H₁₄	Hexane	hexane
989	C₆H₁₄	Pentane, 2-methyl-	penta2
990	C₆H₁₄	Pentane, 3-methyl-	penta3
991	C₄N₂	2-Butynedinitrile	c4n2
992	C₂H₂N₄	sym-tetrazine	ttz
993	C₃H₃N₃	1,3,5-Triazine	triazine135
994	CH₃N₅	5-Aminotetrazole	c4418615
995	C₄H₄N₂	1,3-Diazine	diazine13
996	C₄H₄N₂	Pyrazine	pyrazine
997	C₄H₄N₂	Pyridazine	pyridazine
998	C₄H₄N₂	Succinonitrile	c110612
999	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1000	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1001	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1002	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1003	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1004	C₅H₅N	Pyridine	pyridine
1005	B₃N₃H₆	borazine	borazine
1006	C₆H₆	Fulvene	fulvene
1007	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1008	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1009	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1010	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1011	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1012	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1013	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1014	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1015	C₅H₉N	Pentanenitrile	c110598
1016	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1017	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1018	C₅H₁₁N	Cyclopentanamine	cypentam
1019	C₅H₁₁N	Piperidine	piper
1020	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1021	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1022	Li₂CO₃	Lithium Carbonate	li2co3
1023	Na₂CO₃	Sodium Carbonate	na2co3
1024	C₂O₄^--	oxalate anion	c2o4
1025	N₂O₄	Dinitrogen tetroxide	n2o4
1026	C₂H₃NO₃	Oxamic acid	oxamic
1027	C₄H₄O₂	2(5H)-Furanone	furanone
1028	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1029	C₂H₄N₂O₂	Oxalamide	oxalamide
1030	C₂H₄N₂S₂	Ethanedithioamide	c79403
1031	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1032	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1033	C₄H₅NO	3-Methylisoxazole	isox3m
1034	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1035	C₄H₅NS	4-Methylthiazole	c693958
1036	C₅H₆S	Thiophene, 2-methyl-	c554143
1037	C₅H₆S	Thiophene, 3-methyl-	c616444
1038	C₄H₆O₂	2,3-Butanedione	c431038
1039	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1040	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1041	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1042	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1043	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1044	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1045	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1046	C₄H₆OS	Vinyl sulfoxide	c1115157
1047	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1048	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1049	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1050	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
1051	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1052	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1053	C₄H₇NO	2-Pyrrolidinone	c616455
1054	C₄H₇NO	Methacrylamide	c79390
1055	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1056	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1057	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1058	CH₃CH(NH₂)COOH	Alanine	alanine
1059	CH₃NHCH₂COOH	Sarcosine	sarcosine
1060	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1061	NH₂COOC₂H₅	Urethane	urethane
1062	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1063	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1064	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1065	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1066	C₄H₈O₂	1,3-Dioxane	dioxan13
1067	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1068	C₄H₈O₂	1,4-Dioxane	dioxan14
1069	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1070	C₄H₈OS	s-Ethyl thioacetate	c625605
1071	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1072	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1073	C₄H₉NO	Butanamide	c541355
1074	C₄H₉NO	Propanamide, 2-methyl-	c563837
1075	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1076	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1077	C₅H₁₀O	2-Pentanone	mpk
1078	C₅H₁₀O	Cyclopentanol	c96413
1079	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1080	C₅H₁₀O	Pentanal	pal
1081	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1082	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1083	C₅H₁₀S	Cyclopentanethiol	c1679078
1084	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1085	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1086	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1087	C₄H₁₀O₂	1,3-Butanediol	budiol13
1088	C₄H₁₀O₂	1,4-Butanediol	budiol14
1089	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1090	C₄H₁₀OS	Diethyl sulfoxide	c70291
1091	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1092	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1093	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1094	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1095	C₅H₁₂O	1-Pentanol	pentanol1
1096	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1097	C₅H₁₂O	2-Pentanol	peol2
1098	C₅H₁₂O	3-Pentanol	pentan3ol
1099	C₅H₁₂O	Butane, 1-methoxy-	meobu
1100	C₅H₁₂O	Propane, 1-ethoxy-	proet
1101	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1102	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1103	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1104	C₅H₁₂S	1-Pentanethiol	c110667
1105	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1106	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1107	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1108	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1109	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1110	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1111	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1112	ClCOClCO	Oxalyl chloride	oxcl
1113	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1114	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1115	B₂F₄	Diboron tetrafluoride	b2f4
1116	B₂Cl₄	Diboron tetrachloride	b2cl4
1117	C₂F₄	Tetrafluoroethylene	c2f4
1118	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1119	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
1120	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
1121	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
1122	C₂FCl₃	fluorotrichloroethene	c2fcl3
1123	C₂Cl₄	Tetrachloroethylene	c2cl4
1124	SOF₄	Sulfur tetrafluoride oxide	sof4
1125	AsF₅	Arsenic pentafluoride	asf5
1126	PCl₅	Phosphorus pentachloride	pcl5
1127	SF₅	Sulfur pentafluoride	sf5
1128	SF₅⁺	pentafluoro sulfur cation	sf5+
1129	SbCl₅	Antimony pentachloride	sbcl5
1130	BrF₅	bromine pentafluoride	brf5
1131	ClF₅	chlorinepentafluoride	clf5
1132	CF₃CHO	trifluoroacetaldehyde	cf3cho
1133	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1134	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
1135	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1136	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1137	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
1138	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
1139	C₄H₃ClO	Furan, 2-chloro	fur2cl
1140	C₄H₃ClO	Furan,3-chloro	fur3cl
1141	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1142	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1143	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1144	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1145	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1146	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1147	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1148	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1149	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1150	C₆H₅CH₂	benzyl radical	benzyl
1151	C₆H₅CH₃	toluene	toluene
1152	C₇H₈	cycloheptatriene	cht
1153	C₇H₈	Norbornadiene	norbor
1154	C₇H₈	Quadricyclane	qucy
1155	C₇H₁₂	Norbornane	nor
1156	C₇H₁₆	2-methylhexane	2mhex
1157	C₇H₁₆	3-methylhexane	hex3m
1158	C₇H₁₆	heptane	heptane
1159	C₆H₇N	2-Methylpyridine	mp
1160	C₆H₅NH₂	aniline	aniline
1161	C₆H₁₃N	2-Methylpiperidine	pip2m
1162	C₆H₁₃N	cyclohexanamine	cham
1163	N₂O₅	Dinitrogen pentoxide	n2o5
1164	C₄H₂O₃	Maleic Anhydride	malan
1165	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1166	C₆H₅O	phenoxy radical	phenoxy
1167	C₅H₅NO	2(1H)-Pyridinone	c72762006
1168	C₅H₅NO	2(3H)-Pyridinone	c9000048
1169	C₅H₅NO	2(5H)-Pyridinone	c9000037
1170	C₅H₅NO	2-Pyridinol	c109104
1171	C₅H₅NO	3(2H)-Pyridinone	c9000004
1172	C₅H₅NO	3(4H)-Pyridinone	c9000026
1173	C₅H₅NO	3(6H)-Pyridinone	c9000015
1174	C₅H₅NO	3-Pyridinol	c109002
1175	C₅H₅NO	4(1H)-Pryidinone	c9000060
1176	C₅H₅NO	4(3H)-Pryidinone	c9000059
1177	C₅H₅NO	4-Pyridinol	c626642
1178	C₆H₅OH	phenol	phenol
1179	C₆H₆O	2,4-Cyclohexadienone	c24599573
1180	C₆H₅SH	Benzenethiol	phsh
1181	C₄H₈O₂S	Sulfolane	sulfolane
1182	CH(C₂H₃)₃	trivinyl methane	tvm
1183	C₆H₁₀O	cyclohexanone	chexo
1184	C₆H₁₂O	hexanal	c6h12o
1185	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1186	PF₆	Hexafluorophosphate neutral	pf6
1187	PF₆^-	Hexafluorophosphate ion	pf6-
1188	SeF₆	Selenium hexafluoride	sef6
1189	SF₅Cl	sulfur chloropentafluoride	sf5cl
1190	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1191	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1192	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1193	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1194	C₆H₅F	Fluorobenzene	bzf
1195	C₆H₅Cl	chlorobenzene	bzcl
1196	C₆H₅Br	bromobenzene	bzbr
1197	C₆H₅CCH	phenylacetylene	phac
1198	C₆H₅CHCH₂	Styrene	styrene
1199	C₈H₈	cyclooctatetraene	cot
1200	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1201	CH₃C₆H₄CH₃	meta-xylene	mxylene
1202	CH₃C₆H₄CH₃	paraxylene	pxylene
1203	C₈H₁₈	Octane	c8h18
1204	C₆H₅CN	phenyl cyanide	phcn
1205	C₆H₁₂N₂	Triethylenediamine	ted
1206	C₄O₄^--	squarate dianion	c4o4--
1207	S₈	Octasulfur	s8
1208	C₆H₄O₂	parabenzoquinone	pbq
1209	C₄H₄N₂O₂	Uracil	uracil
1210	C₆H₅OCH₃	Anisole	anisole
1211	C₆H₁₂O₂	Methyl pivalate	c598981
1212	C₆H₁₂O₂	Hexanoic acid	hexa
1213	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1214	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1215	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1216	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1217	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1218	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1219	C₂F₆	hexafluoroethane	c2f6
1220	IF₇	Iodine heptafluoride	if7
1221	C₆H₄F₂	metadifluorobenzene	mdfb
1222	C₆H₄F₂	orthodifluorobenzene	odfb
1223	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1224	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1225	C₅H₄N₄	purine	purine
1226	C₈H₇N	Indole	indole
1227	C₆H₅NO₂	Nitrobenzene	c6h5no2
1228	C₆H₅COOH	benzoic acid	benzo
1229	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1230	C₁₀H₁₆	adamantane	adamantane
1231	C₆N₄^-	tetracyanoethylene anion	tcne-
1232	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1233	C₃F₈	perfluoropropane	c3f8
1234	Fe(CO)₅	Iron pentacarbonyl	ipc
1235	Fe(C₅H₅)₂	ferrocene	fecp2
1236	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1237	C₁₂H₈	Acenaphthylene	acenaph
1238	C₁₂H₁₀	biphenyl	biphenyl
1239	C₆F₆	hexafluorobenzene	c6f6
1240	C₁₄H₁₀	Anthracene	anth
1241	C₁₄H₁₀	Phenanthrene	phenanthrene
1242	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