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

List of which calculations are completed at B3LYPultrafine /3-21G

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	K	Potassium atom	²S	K_h
18	Cu	Copper atom	²S	K_h
19	LiH	Lithium Hydride	¹Σ	C_∞v
20	LiH⁺	lithium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg⁺	Magnesium atom cation	²S	K_h
26	Ca	Calcium atom	¹S	K_h
27	Zn	Zinc atom	¹S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	MgH	magnesium monohydride	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂⁺	Beryllium dihydride cation
33	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Sc	Scandium atom	²D	K_h
41	Sc⁺	Scandium cation	³D	K_h
42	Ga	Gallium atom	²P
43	Ga^-	Gallium atom anion	³P	O_h
44	Ga⁺	Gallium atom cation	¹S
45	BH	Boron monohydride	¹Σ	C_∞v
46	BH	Boron monohydride	³Π	C_∞v
47	ScH	Scandium monohydride	¹Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH	Gallium monohydride	¹Σ	C_∞v
50	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
51	BH₃⁺	boron trihydride cation	²B₂	C_2v
52	BH₃⁺	boron trihydride cation		C_2v
53	AlH₃	aluminum trihydride	¹A₁^'	D_3h
54	AlH₃^-	aluminum trihydride anion		C_3v
55	ScH₃	Scandium trihydride	¹A₁^'	D_3h
56	ScH₃	Scandium trihydride	¹A₁	C_3v
57	BH₄	borohydride	²B₂	C_2v
58	BH₄^-	borohydride anion	¹A₁	T_d
59	C	Carbon atom	³P₀	K_h
60	C	Carbon atom	³P₁	K_h
61	C^-	Carbon atom anion	²D	K_h
62	C⁺	Carbon atom cation	²P	K_h
63	Si	Silicon atom	³P	K_h
64	Si	Silicon atom	¹S	K_h
65	Si^-	Silicon atom anion	⁴S	K_h
66	Si⁺	Silicon atom cation	²P	K_h
67	Ti	Titanium atom	³F	K_h
68	Ge	Germanium atom	³P	K_h
69	Ge^-	Germanium anion	⁴S	K_h
70	Ge⁺	Germanium cation	²P	K_h
71	Sn	Tin atom
72	Sn⁺	Tin cation
73	CH	Methylidyne	²Π_1/2	C_∞v
74	SiH	Silylidyne	²Π	C_∞v
75	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
76	GeH	germylidene	²Π	C_∞v
77	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
78	CH₂	Methylene	³B₁	C_2v
79	CH₂	Methylene	³Σ_G	D_∞h
80	CH₂	Methylene	¹A₁	C_2v
81	CH₂^-	methylene anion	²B₁	C_2v
82	CH₂⁺	methylene cation	²A₁	C_2v
83	CH₂⁺	methylene cation	²Π	D_∞h
84	GeH₂	germylene	¹A₁	C_2v
85	CH₃	Methyl radical	²A₁	D_3h
86	CH₃^-	methyl anion	¹A₁	C_3v
87	CH₃⁺	methyl cation	¹A₁^'	D_3h
88	SiH₃	Silyl radical	²A₁	C_3v
89	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
90	GeH₃	Germyl radical	²A₁	C_3v
91	GeH₃⁺	germyl cation	¹A₁^'	D_3h
92	CH₄	Methane	¹A₁	T_d
93	CH₄^-	Methane anion	²A₁	T_d
94	SiH₂D₂	silane-d2
95	SiH₄	Silane	¹A₁	T_d
96	GeH₄	Germane	¹A₁	T_d
97	SnH₄	Stannane
98	SiH₅⁺	Silane, protonated
99	N	Nitrogen atom	⁴S	K_h
100	N⁺	Nitrogen atom cation	³P	K_h
101	P	Phosphorus atom	⁴S	K_h
102	V	Vanadium atom	⁴F	K_h
103	V⁺	Vanadium atom cation	⁵D	K_h
104	As	Arsenic atomic	⁴S	K_h
105	As^-	Arsenic anion	³P	K_h
106	As⁺	Arsenic cation	³P	K_h
107	Sb	Antimony atom
108	PH	phosphorus monohydride	³Σ^-	C_∞v
109	AsH	Arsenic monohydride	³Σ	C_∞v
110	SbH	Antimony monohydride
111	NH₂	Amino radical	²B₁	C_2v
112	NH₂⁺	Amino cation	³B₁	C_2v
113	NH₂⁺	Amino cation	¹A₁	C_2v
114	NH₃	Ammonia	¹A₁	C_3v
115	NH₃^-	Ammonia anion	²A₁	C_3v
116	NH₃⁺	ammonia cation	²A₂^"	D_3h
117	PH₃	Phosphine	¹A₁	C_3v
118	PH₃⁺	Phosphine cation	²A₁	C_3v
119	AsH₃	Arsine	¹A₁	C_3v
120	AsH₃⁺	Arsine cation	²A₁	C_3v
121	SbH₃	Stibine
122	AsH₄⁺	Arsonium
123	NH₄	Ammonium radical
124	NH₄⁺	ammonium cation	¹A₁	T_d
125	PH₄	Phosphoranyl radical
126	PH₄⁺	phosphonium cation
127	O	Oxygen atom	³S	K_h
128	O⁺	Oxygen atom cation	⁴S	K_h
129	S	Sulfur atom	³P	K_h
130	S	Sulfur atom
131	S^-	Sulfur atom anion	²P	K_h
132	S⁺	Sulfur atom cation	⁴S	K_h
133	Se	Selenium atom	³P	K_h
134	Se^-	Selenium atom anion	²P	K_h
135	Se⁺	Selenium atom cation	⁴S	K_h
136	Te	Tellurium atom
137	Te⁺	Tellurium atom cation
138	OH	Hydroxyl radical	²Π	C_∞v
139	OH^-	hydroxide anion	¹Σ	C_∞v
140	OH⁺	hydoxyl cation	³Σ	C_∞v
141	HS	Mercapto radical	²Π	C_∞v
142	HS^-	mercapto anion	¹Σ	C_∞v
143	HS⁺	sulfur monohydride cation	³Σ	C_∞v
144	CrH	Chromium hydride	⁶Σ	C_∞v
145	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
146	HSe	Selenium monohydride	²Π	C_∞v
147	HSe^-	selenium monohydride anion	¹Σ	C_∞v
148	HSe⁺	selenium monohydride cation	³Σ	C_∞v
149	TeH	Telluryl radical
150	H₂O	Water	¹A₁	C_2v
151	H₂O^-	water anion	²A₁	C_2v
152	H₂O^-	water anion	²A^'	C_s
153	H₂O⁺	water cation	²B₁	C_2v
154	HDO	Water-d1	¹A₁	C_2v
155	H₂S	Hydrogen sulfide	¹A₁	C_2v
156	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
157	H₂Se	Hydrogen selenide	¹A₁	C_2v
158	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
159	H₂Te	Hydrogen Telluride
160	H₃O⁺	hydronium cation	¹A₁	C_3v
161	H₃S⁺	Sulfonium cation	¹A₁	C_3v
162	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
163	F	Fluorine atom	²P	K_h
164	F^-	Fluorine atom anion	¹S	K_h
165	F⁺	Fluorine atom cation	³S	K_h
166	F⁺	Fluorine atom cation	¹D	K_h
167	Cl	Chlorine atom	²P	K_h
168	Cl^-	Chlorine atom anion	¹S	K_h
169	Cl⁺	Chlorine atom cation	³P	K_h
170	Cl⁺	Chlorine atom cation	¹D	K_h
171	Br	Bromine atom	²P	K_h
172	Br^-	Bromine atom anion	¹S	K_h
173	Br⁺	Bromine atom cation	³P	K_h
174	I^-	Iodine atom anion	¹S	K_h
175	I⁺	Iodine atom cation	³P	K_h
176	HF	Hydrogen fluoride	¹Σ	C_∞v
177	HF^-	hydrogen fluoride anion	²Σ	C_∞v
178	HF⁺	hydrogen fluoride cation	²Π	C_∞v
179	HCl	Hydrogen chloride	¹Σ	C_∞v
180	HCl^-	hydrogen chloride anion	²Σ	C_∞v
181	HCl⁺	hydrogen chloride cation	²Π	C_∞v
182	HBr	hydrogen bromide	¹Σ	C_∞v
183	HBr^-	hydrogen bromide anion	²Σ	C_∞v
184	HBr⁺	hydrogen bromide cation	²Π	C_∞v
185	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
186	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
187	Ne	Neon atom	¹S	K_h
188	Ne	Neon atom
189	Ne⁺	Neon atom cation	²P	K_h
190	Ar	Argon atom	¹S	K_h
191	Kr	Krypton atom	¹S	K_h
192	Kr⁺	Krypton cation	²P	K_h
193	Xe	Xenon atom	¹S	K_h
194	HeLi⁺	Helium Lithium cation
195	NeH	neon hydrogen	²Σ	C_∞v
196	ArH⁺	Argon hydride cation	¹Σ	C_∞v
197	KrH⁺	Protonated Krypton	¹Σ	C_∞v
198	XeH⁺	Xenon, protonated	¹Σ	C_∞v
199	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
200	NaLi	lithium sodium	¹Σ	C_∞v
201	Na₂	Sodium diatomic	¹Σ_g	D_∞h
202	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
203	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
204	NaK⁺	Sodium Potassium diatomic cation		1
205	BeMg	Beryllium Magnesium	¹Σ	C_∞v
206	LiB	Lithium boride	³Π	C_∞v
207	LiAl	Lithium Aluminum
208	NaAl	Sodium aluminum	¹Σ	C_∞v
209	BeB	Beryllium monoboride	²Π	C_∞v
210	B₂	Boron diatomic	³Σ_g	D_∞h
211	B₂	Boron diatomic	¹Σ_g	D_∞h
212	B₂	Boron diatomic	⁵Σ_u	D_∞h
213	B₂⁺	Boron diatomic cation	²Π	D_∞h
214	BAl	Boron Aluminum	³Σ	C_∞v
215	BGa	Boron Gallium	³Σ	C_∞v
216	AlGa	Aluminum Gallium	³Σ	C_∞v
217	AlGa	Aluminum Gallium	¹Σ	C_∞v
218	Ga₂	Gallium diatomic	³P_iu
219	HBBH	Diborane(2)	³Σ_G	D_∞h
220	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
221	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
222	B₂H₆	Diborane	¹A_g	D_2h
223	B₂H₆⁺	Diborane cation
224	Ga₂H₆	digallane	¹A_G	D_2h
225	BeC	Beryllium Carbide	³Σ^-	C_∞v
226	BeC	Beryllium Carbide
227	CaC	Calcium monocarbide
228	AlC	Aluminum carbide	⁴Σ	C_∞v
229	BSi	Boron silicide	⁴Σ	C_∞v
230	BSi	Boron silicide	²Σ	C_∞v
231	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
232	C₂	Carbon diatomic	³Σ_g^-
233	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
234	GeC	Germanium monocarbide	¹Σ	C_∞v
235	SiGe	Silicon Germanium
236	C₂H	Ethynyl radical	²Σ	C_∞v
237	C₂H^-	Ethynyl anion	¹Σ	C_∞v
238	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
239	C₂H₂	Acetylene	¹Σ_g	D_∞h
240	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
241	C₂H₂⁺	acetylene cation
242	H₂CC^-	vinylidene anion
243	HCCH^-	acetylene anion
244	HCCH^-	acetylene anion
245	Si₂H₂	disilyne
246	Si₂H₂	disilyne
247	Si₂H₂	disilyne
248	Si₂H₂	disilyne
249	CH₃Li	methyl lithium	¹A₁	C_3v
250	CH₂BH	methyleneborane	¹A₁	C_2v
251	C₂H₃	vinyl	²A^'	C_s
252	C₂H₃^-	vinyl anion	¹A^'	C_s
253	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
254	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
255	C₂H₄	Ethylene	¹A_g	D_2h
256	C₂H₄^-	Ethylene anion	²A_g	C_2h
257	C₂H₄⁺	Ethylene cation	²B₃	D₂
258	Si₂H₄	Disilene
259	Si₂H₄	Disilene
260	Si₂H₄	Disilene
261	CH₃BH₂	methylborane	¹A^'	C_s
262	C₂H₅	Ethyl radical	²A^'	C_s
263	C₂H₆	Ethane	¹A_1g	D_3d
264	Si₂H₆	disilane	¹E_u	D_3d
265	LiN	Lithium Nitride	³Σ	C_∞v
266	LiP	Lithium monophosphide
267	LiP	Lithium monophosphide
268	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
269	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
270	MgN	Magnesium Nitride
271	MgN	Magnesium Nitride
272	BP	Boron monophosphide	³Π	C_∞v
273	BP	Boron monophosphide	¹Σ	C_∞v
274	AlP	Aluminum monophosphide	³Σ	C_∞v
275	AlP	Aluminum monophosphide	³Π	C_∞v
276	AlP	Aluminum monophosphide	¹Σ	C_∞v
277	GaP	Gallium monophosphide	³Σ	C_∞v
278	GaP	Gallium monophosphide	¹Σ	C_∞v
279	GaAs	Gallium arsenide	³Π
280	GaAs	Gallium arsenide	¹Σ
281	BN	boron nitride	³Π	C_∞v
282	BN	boron nitride	¹Σ	C_∞v
283	CN	Cyano radical	²Σ	C_∞v
284	CN^-	cyanide anion	¹Σ	C_∞v
285	SiP	Silicon monophosphide	²Π	C_∞v
286	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
287	N₂	Nitrogen diatomic
288	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
289	PN	Phosphorus mononitride	¹Σ	C_∞v
290	HCN	Hydrogen cyanide	¹Σ	C_∞v
291	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
292	HNC⁺	hydrogen isocyanide cation
293	HCP⁺	Phosphaethyne cation
294	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
295	LiNH₂	lithium amide
296	HBNH	Boranimine	¹Σ	C_∞v
297	H₂NN	Isodiazene
298	N₂H₂	(E)-diazene	¹A_g	C_2h
299	N₂H₂	(Z)-Diazene	¹A₁	C_2v
300	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
301	CH₂NH	Methanimine	¹A^'	C_s
302	CH₂NH⁺	Methanimine cation
303	CHNH₂	aminomethylene
304	CHNH₂⁺	Aminocarbene cation
305	BH₂NH₂	Boranamine
306	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
307	N₂H₄	Hydrazine	¹A	C₂
308	N₂H₄⁺	hydrazine cation	²A_G	C_2h
309	CH₃NH₂	methyl amine	¹A^'	C_s
310	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
311	SiH₃NH₂	Silane, amino
312	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
313	BH₃PH₃	borane phosphine
314	BH₃NH₃	borane ammonia	¹A₁	C_3v
315	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
316	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
317	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
318	N₂H₇⁺	ammonia ammonium dimer
319	LiO	lithium oxide	²Σ	C_∞v
320	LiS	Lithium monosulfide	²Π	C_∞v
321	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
322	NaO	sodium monoxide	²Σ	C_∞v
323	KO	Potassium monoxide	²Σ	C_∞v
324	KO⁺	Potassium monoxide cation	³Σ	C_∞v
325	NaS	Sodium sulfide	²Π	C_∞v
326	LiSe	Lithium monoselenide
327	CaO	Calcium monoxide	¹Σ	C_∞v
328	CaS	Calcium sulfide	¹Σ	C_∞v
329	BO	boron monoxide	²Σ	C_∞v
330	ScO	Scandium monoxide	²Σ	C_∞v
331	GaO	Gallium monoxide	²Σ	C_∞v
332	GaS	Gallium monosulfide
333	CO	Carbon monoxide	¹Σ	C_∞v
334	CO^-	carbon monoxide anion	²Π	C_∞v
335	CO⁺	carbon monoxide cation	²Σ	C_∞v
336	SiO	Silicon monoxide	¹Σ	C_∞v
337	SiS	silicon monosulfide	¹Σ	C_∞v
338	TiO	Titanium monoxide	³Δ	C_∞v
339	CSe	Carbon monoselenide	¹Σ	C_∞v
340	GeO	Germanium monoxide	¹Σ	C_∞v
341	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
342	GeS	Germanium monosulfide	¹Σ	C_∞v
343	SiSe	Silicon Monoselenide
344	SiSe⁺	Silicon Monoselenide cation
345	GeSe	Germanium monoselenide
346	NO	Nitric oxide	²Π	C_∞v
347	NO^-	nitric oxide anion	³Σ	C_∞v
348	NO⁺	nitric oxide cation	¹Σ	C_∞v
349	NS	Mononitrogen monosulfide	²Π	C_∞v
350	PO	Phosphorus monoxide	²Π	C_∞v
351	PS	phosphorus sulfide	²Σ	C_∞v
352	VO	Vanadium monoxide	⁴Σ^-
353	NSe	Nitrogen monoselenide	²Π	C_∞v
354	AsS	Arsenic monosulfide	²Π	C_∞v
355	PSe	Phosphorus monoselenide	²Π	C_∞v
356	AsSe	Arsenic monoselenide	²Π	C_∞v
357	O₂	Oxygen diatomic	³Σ_g	D_∞h
358	O₂^-	oxygen diatomic anion	²Π	D_∞h
359	O₂^--	dioxygen dianion
360	SO	Sulfur monoxide	³Σ	C_∞v
361	SO	Sulfur monoxide	¹Σ	C_∞v
362	SO⁺	sulfur monoxide cation	²Π	C_∞v
363	S₂	Sulfur diatomic	³Σ_g	D_∞h
364	SeO	Selenium monoxide	³Σ	C_∞v
365	TeO	Tellurium monoxide
366	Se₂	Selenium diatomic	³Σ_g	D_∞h
367	Te₂	Tellurium diatomic
368	LiOH	lithium hydroxide	¹Σ	C_∞v
369	KOH	Potassium hydroxide	¹Σ	C_∞v
370	BeOH	beryllium monohydroxide	²A^'	C_s
371	BeOH	beryllium monohydroxide	²Σ	C_∞v
372	HBO	Boron hydride oxide	¹Σ	C_∞v
373	HBS	hydrogen boron sulfide	¹Σ	C_∞v
374	COH	Hydroxymethylidyne
375	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
376	HCO	Formyl radical	²A^'	C_s
377	HCO^-	formyl anion	¹A^'	C_s
378	HCO⁺	Formyl cation	¹Σ	C_∞v
379	HNO	Nitrosyl hydride	¹A^'	C_s
380	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
381	NOH	Hydroxyimidogen	³A^"	C_s
382	NOH⁺	O-protonated nitric oxide	²A^'	C_s
383	HO₂	Hydroperoxy radical	²A^"	C_s
384	HO₂⁺	Hydroperoxy cation	³A^"	C_s
385	HSO⁺	Sulfur Monoxide, S-protonated
386	SOH	Sulfur Hydroxide
387	SOH⁺	Sulfur Monoxide, protonated
388	H₂CO	Formaldehyde	¹A₁	C_2v
389	H₂CO^-	formaldehyde anion	²A^'	C_s
390	H₂CO^-	formaldehyde anion
391	H₂CO⁺	formaldehyde cation	²B₂	C_2v
392	H₂CS	Thioformaldehyde	¹A₁	C_2v
393	H₂CS^-	thioformaldehyde anion
394	H₂CS^-	thioformaldehyde anion
395	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
396	H₂CSe	Selenoformaldehyde
397	H₂NO	nitroxide	²B₁	C_2v
398	H₂NO	nitroxide	²A^'	C_s
399	H₂O₂	Hydrogen peroxide	¹A	C₂
400	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
401	H₂OO	water oxide
402	HOSH	hydrogen thioperoxide
403	H₂S₂	Disulfane	¹A	C₂
404	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
405	H₂Se₂	hydrogen diselenide
406	CH₂OH	Hydroxymethyl radical	²A	C₁
407	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
408	CH₃O^-	methoxy anion	¹A₁	C_3v
409	CH₃O⁺	Methoxy cation	³A₁	C_3v
410	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
411	NH₂OH	hydroxylamine	¹A^'	C_s
412	NH₂OH⁺	Hydroxylamine cation
413	NH₂SH	Thiohydroxylamine
414	NH₂SH	Thiohydroxylamine
415	NH₃S	sulfidoazane
416	CH₃OH	Methyl alcohol	¹A^'	C_s
417	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
418	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
419	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
420	CH₃SH	Methanethiol	¹A^'	C_s
421	CH₃SH⁺	Methanethiol cation	²A^"	C_s
422	SiH₃OH	silanol
423	NH₂OH₂⁺	protonated hydroxylamine
424	NH₃OH⁺	N-protonated hydroxylamine
425	H₂OH₂O	water dimer	¹A^'	C_s
426	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
427	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
428	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
429	LiF	lithium fluoride	¹Σ	C_∞v
430	LiCl	lithium chloride	¹Σ	C_∞v
431	NaF	sodium fluoride	¹Σ	C_∞v
432	NaF⁺	sodium fluoride cation	²Σ	C_∞v
433	NaCl	Sodium Chloride	¹Σ	C_∞v
434	LiBr	Lithium Bromide	¹Σ	C_∞v
435	LiI	Lithium Iodide
436	NaI	Sodium Iodide
437	LiF⁺	lithium fluoride cation	²Π	C_∞v
438	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
439	TiCl	Titanium Monochloride	⁴Σ	C_∞v
440	ZnF	Zinc monofluoride	²Σ	C_∞v
441	CaBr	Calcium monobromide
442	BF	Boron monofluoride	¹Σ	C_∞v
443	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
444	ScF	Scandium monofluoride	¹Σ	C_∞v
445	GaF	Gallium monofluoride	¹Σ	C_∞v
446	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
447	AlBr	Aluminum monobromide
448	GaCl	Gallium monochloride	¹Σ_G	C_∞v
449	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
450	AlI	Aluminum monoiodide
451	GaBr	Gallium monobromide
452	CF	Fluoromethylidyne	²Π	C_∞v
453	SiF	silicon monofluoride	²Π	C_∞v
454	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
455	SiCl	Clorosilylidyne	²Π	C_∞v
456	CBr	Carbon monobromide	²Π	C_∞v
457	GeF	Germanium monofluoride	²Π	C_∞v
458	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
459	GeCl	Germanium monochloride	²Π	C_∞v
460	GeCl⁺	Germanium monochloride cation
461	SiBr	Silicon monobromide	²Π	C_∞v
462	SiBr⁺	Silicon monobromide cation
463	NCl	nitrogen monochloride	³Σ	C_∞v
464	AsF	Arsenic monofluoride	³Σ	C_∞v
465	AsCl	Arsenic monochloride	³Σ	C_∞v
466	PBr	Phosphorus monobromide
467	FO	Oxygen monofluoride	²Π	C_∞v
468	ClO	Monochlorine monoxide	²Π	C_∞v
469	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
470	SF	Monosulfur monofluoride	²Π	C_∞v
471	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
472	SCl	sulfur monochloride	²Π	C_∞v
473	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
474	BrO	Bromine monoxide	²Π	C_∞v
475	BrO⁺	Bromine monoxide cation
476	SeF	Selenium monofluoride	²Π	C_∞v
477	SBr	Sulfur monobromide radical
478	SBr⁺	Sulfur monobromide cation
479	SeCl	Selenium monochloride	²Π	C_∞v
480	IO	Iodine monoxide
481	SeBr	Selenium monobromide
482	BrCl	Bromine monochloride	¹Σ	C_∞v
483	F₂	Fluorine diatomic	¹Σ_g	D_∞h
484	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
485	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
486	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
487	ClF⁺	clorine monofluoride cation	²Π	C_∞v
488	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
489	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
490	BrF	Bromine monofluoride	¹Σ	C_∞v
491	IF	Iodine monofluoride	¹Σ	C_∞v
492	Br₂	Bromine diatomic	¹Σ_g	D_∞h
493	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
494	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
495	ICl	Iodine monochloride	¹Σ	C_∞v
496	IBr	Iodine monobromide	¹Σ	C_∞v
497	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
498	HCF	Fluoromethylene	¹A^'	C_s
499	HCF	Fluoromethylene	³A^"	C_s
500	HSiF	fluorosilylene
501	HSiCl	Chlorosilylene
502	HSiBr	monobromosilylene
503	HOF	Hypofluorous acid	¹A^'	C_s
504	HOCl	hypochlorous acid	¹A^'	C_s
505	HOCl⁺	hypochlorous acid cation
506	HOI	Hypoiodous acid
507	F₂H⁺	Fluorine, protonated	¹A^'	C_s
508	ClFH⁺	Chlorine fluoride, F-protonated
509	FClH⁺	Chlorine fluoride, Cl-protonated
510	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
511	CH₂Br	bromomethyl radical
512	CH₂F	fluoromethyl radical	²A	C_s
513	CH₂F⁺	fluoromethyl cation
514	CH₂Cl⁺	chloromethyl cation
515	CH₂Cl	chloromethyl radical	²A^'	C_s
516	CH₂Cl	chloromethyl radical	²B₁	C_2v
517	NH₂Cl	chloramine	¹A^'	C_s
518	CH₃F⁺	methyl fluoride cation
519	CH₃F	Methyl fluoride	¹A₁	C_3v
520	CH₃Cl	Methyl chloride	¹A₁	C_3v
521	CH₃Cl⁺	Methyl chloride cation
522	SiH₃F	monofluorosilane	¹A₁	C_3v
523	SiH₃Cl	chlorosilane	¹A₁	C₁
524	CH₃Br	methyl bromide	¹A₁	C_3v
525	GeH₃F	monofluorogermane
526	GeH₃Cl	monochlorogermane
527	SiH₃Br	bromosilane	¹A₁	C_3v
528	SiH₃I	Silyl Iodide
529	NH₃Cl⁺	protonated monochloroammonia
530	CH₃ClH⁺	methyl chloride, protonated
531	NH₄Cl	Ammonium chloride
532	LiNe⁺	Lithium Neon cation
533	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
534	Ar₂	Argon diatomic	¹S_g	D_∞h
535	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
536	Li₃	Lithium trimer	²B₂	C_2v
537	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
538	C₃	carbon trimer	¹Σ_g	D_∞h
539	C₃	carbon trimer	¹A₁	C_2v
540	SiC₂	Silicon dicarbide
541	C₃H₃	cyclopropenyl radical	²A^'	C_s
542	C₃H₄	cyclopropene	¹A₁	C_2v
543	CH₂CCH₂	allene	¹A₁	D_2d
544	CH₃CCH	propyne	¹A^'	C_3v
545	C₃H₅	Allyl radical	²A₂	C_2v
546	C₃H₅	Allyl radical	²A^"	C_s
547	C₃H₆	Cyclopropane	¹A₁^'	D_3h
548	CH₂CHCH₃	Propene	¹A^'	C_s
549	C₃H₇	n-Propyl radical	²A^"	C₁
550	C₃H₇⁺	cyclopropane, protonated
551	CH₃CHCH₃	Isopropyl radical	²A	C₂
552	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
553	C₃H₈	Propane	¹A₁	C_2v
554	Si₃H₈	trisilane
555	LiCN	lithium cyanide	¹Σ	C*V LiCN
556	LiCN	lithium cyanide	¹A^'	C_s
557	LiCN	lithium cyanide	¹Σ	C*V LiNC
558	NaCN	Sodium Cyanide	¹Σ	C_∞v
559	NaCN	Sodium Cyanide	¹A	C_s
560	NaCN	Sodium Cyanide	¹Σ	C_∞v
561	KCN	Potassium cyanide	¹Σ	C_∞v
562	KCN	Potassium cyanide	¹Σ	C_∞v
563	KCN	Potassium cyanide	¹A^'	C_s
564	ZnCN	Zinc monocyanide	²Σ	C_∞v
565	ZnNC	Zinc isocyanide	²Σ	C_∞v
566	AlCN	Aluminum monocyanide
567	AlNC	Aluminum isocyanide
568	CNN	Diazocarbene
569	N₃	azide radical	²Π_g	D_∞h
570	N₃⁺	azide cation	³Σ_g	D_∞h
571	N₃⁺	azide cation	³Σ	C_∞v
572	HCCN	cyanomethylene	³A^"	C_s
573	HCCN	cyanomethylene	³Σ	C_∞v
574	HCCN	cyanomethylene
575	HN₃	hydrogen azide	¹A^'	C_s
576	HN₃⁺	Hydrazoic acid cation
577	HNCNH	diiminomethane	¹A	C₂
578	NH₂CN	cyanamide	¹A₁	C_2v
579	HNNNH⁺	1,2-Triazadienium
580	NH₂NN⁺	hydrazoic acid, protonated
581	CH₃CN	Acetonitrile	¹A₁	C_3v
582	CH₃CN^-	acetonitrile anion	²E	C_3v
583	CH₃CN^-	acetonitrile anion	²A^'	C_s
584	CHNCH₂	2H-Azirine
585	CHNHCH	1H-Azirine
586	H₂CCNH	Ethenimine
587	H₂CNCH	methyleneaminomethylene
588	HCCNH₂	Ethynamine
589	HCNCH₂⁺	2H-Azirine cation
590	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
591	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
592	NH₂CNH⁺	cyanamide, cn protonated
593	NH₃CN⁺	cyanamide, amine protonated
594	CH₂CHNH	vinylazine	²A^"	CS cis
595	CH₂CHNH	vinylazine	²A^"	CS trans
596	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
597	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
598	CH₃CH₂NH₂	Ethylamine
599	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
600	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
601	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
602	Li₂O	dilithium oxide	¹Σ_g	D_∞h
603	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
604	Li₂S	dilithium sulfide	¹A₁	C_2v
605	Na₂O	disodium monoxide	¹Σ_g	Linear
606	Na₂O	disodium monoxide	¹A₁	C_2v
607	Na₂S	Sodium sulfide
608	Na₂S	Sodium sulfide
609	LiO₂	Lithium dioxide
610	NaO₂	Sodium superoxide
611	CCO	Dicarbon monoxide	³Σ	C_∞v
612	CCO	Dicarbon monoxide	¹Π	C_∞v
613	NCO	isocyanato radical	²Π	C_∞v
614	N₂O	Nitrous oxide	¹Σ	C_∞v
615	N₂O^-	Nitrous oxide anion	²A^'	C_s
616	CO₂	Carbon dioxide	¹Σ_g	D_∞h
617	OCS	Carbonyl sulfide	¹Σ	C_∞v
618	CS₂	Carbon disulfide	¹Σ_g	D_∞h
619	TiO₂	Titanium dioxide	¹A₁	C_2v
620	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
621	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
622	OCSe	Carbonyl selenide	¹Σ	C_∞v
623	SCSe	Carbon sulfide selenide
624	CSe₂	Carbon diselenide	¹A₁	D_∞h
625	SCTe	Carbon sulfide Telluride
626	NO₂	Nitrogen dioxide	²A₁	C_2v
627	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
628	NSO	sulfinyl amidogen
629	SNO	Nitrogen oxide sulfide
630	O₃	Ozone	¹A₁	C_s
631	SO₂	Sulfur dioxide	¹A₁	C_2v
632	SSO	Disulfur monoxide	¹A^'	C_s
633	S₃	Sulfur trimer	¹A₁	C_2v
634	S₃	Sulfur trimer
635	S₃⁺	Sulfur trimer cation	²B₂	C_2v
636	SeO₂	Selenium dioxide	¹A₁	C_2v
637	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
638	TeO₂	Tellurium Dioxide
639	HCCO	ketenyl radical	²Π	C_∞v
640	HCCO	ketenyl radical	²A^"	C_s
641	HCNO	fulminic acid	¹Σ	C_∞v
642	HCNO	fulminic acid	¹A^'	C_s
643	HNCS	Isothiocyanic acid
644	HNCS	Isothiocyanic acid
645	HSCN	thiocyanic acid	¹A^'	C_s
646	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
647	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
648	HOCO	Hydrocarboxyl radical	¹A^'	cis
649	HOCO	Hydrocarboxyl radical	¹A^'	trans
650	O₃H⁺	protonated ozone	¹A^'	C_s
651	O₃H⁺	protonated ozone
652	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
653	C₂H₂O	Oxirene	¹A₁	C_2v
654	CH₂CO	Ketene	¹A₁	C_2v
655	CH₂CS	Thioketene
656	Be(OH)₂	Beryllium hydroxide
657	Be(OH)₂	Beryllium hydroxide
658	Be(OH)₂	Beryllium hydroxide
659	NH₂NO	Nitrosamide	¹A	C₁
660	H₂COO	Dioxymethyl radical	²A^'	C_s
661	H₂COO⁺	dioxymethyl cation	²A^'	C_s
662	HCOOH	Formic acid	¹A^'	C_s
663	HCOOH	Formic acid
664	HSSSH	trisulfane	¹A^'	C_s
665	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
666	BH₃CO	Borane carbonyl	¹A₁	C_3v
667	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
668	CH₂COH⁺	ketene, protonated
669	CH₂NOH	formaldoxime	¹A^'	C_s
670	CH₃NO	nitrosomethane	¹A^'	C_s
671	CNOH₃	1,2-oxaziridine	¹A	C₁
672	HOCHNH	hydroxymethylimine	¹A^'	CS H all 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	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
687	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
688	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
689	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
690	NH₂CH₂OH	aminomethanol
691	CH₃CH₂OH	Ethanol	¹A^'	C_s
692	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
693	CH₃CH₂SH	ethanethiol	¹A^'	C_s
694	CH₃CH₂SH	ethanethiol	¹A	C₁
695	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
696	CH₃SCH₃⁺	dimethyl sulfide cation
697	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
698	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
699	H₂OCH₃OH	water methanol dimer	¹A	C₁
700	CuF₂	Copper difluoride	²Π_g	D_∞h
701	CNF	iso cyanogen fluoride	¹Σ	C_∞v
702	BrCN	Cyanogen bromide	¹Σ	C_∞v
703	ICN	Cyanogen iodide	¹Σ	C_∞v
704	FBO	Boron monofluoride monoxide
705	BeBr₂	Beryllium bromide
706	CaBr₂	Calcium dibromide
707	FCO	Carbonyl fluoride	²A^'	C_s
708	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
709	ClCO	carbonyl monochloride	²A^'	C_s
710	BF₂	Boron difluoride radical	²A₁	C_2v
711	FNO	Nitrosyl fluoride	¹A^'	C_s
712	ClNO	Nitrosyl chloride	¹A^'	C_s
713	FNS	Thionitrosyl fluoride	¹A^'	C_s
714	FSN	Thiazyl fluoride	¹A^'	C_s
715	OPCl	Phosphorus oxychloride
716	INO	Nitrosyl iodide	¹A^'	C_s
717	CF₂	Difluoromethylene	¹A₁	D_∞h
718	CFCl	chlorofluoromethylene	¹A^'	C_s
719	SiF₂	Silicon difluoride	¹A₁	C_2v
720	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
721	GeCl₂	Germanium dichloride	¹A₁	C_2v
722	CBr₂	dibromomethylene	¹A₁	C_2v
723	CBr₂	dibromomethylene	³B₁	C_2v
724	FOO⁺	Fluorine dioxide cation
725	OClO	Chlorine dioxide	²B₁	D_∞h
726	OClO^-	Chlorine dioxide anion	¹A^'	C_s
727	ClSO	Sulfur chloride oxide	²A^"	C_s
728	BrOO	Bromine dioxide
729	OBrO	Bromine dioxide radical	²B₁	C_2v
730	PF₂	Phosphorus difluoride
731	PF₂⁺	Phosphorus difluoride cation
732	FClO	chlorosyl fluoride	¹A^'	C_s
733	ClOF	Chlorine hypofluorite	¹A^'	C_s
734	SF₂	sulfur difluoride	¹A₁	C_2v
735	SeF₂	Selenium difluoride
736	SeCl₂	Selenium Dichloride
737	SBr₂	Sulfur dibromide
738	SeBr₂	Selenium dibromide
739	Br₃^-	tribromide anion
740	I₃^-	triiodide
741	SFCl	Sulfur chloride fluoride
742	HCCF	Fluoroacetylene	¹Σ	C_∞v
743	HCCCl	Chloroacetylene	¹Σ	C_∞v
744	HCCBr	bromoacetylene	¹Σ	C_∞v
745	HFCO⁺	formyl fluoride cation	²A^'	C_s
746	CHCl₂	dichloromethyl radical	²B₁	C_2v
747	CHCl₂	dichloromethyl radical	²A^'	C_s
748	CHF₂	difluoromethyl radical	²A	C_s
749	CHF₂⁺	difluoromethyl cation
750	CHFCl	Chlorofluoromethyl radical
751	CHFCl⁺	Chlorofluoromethyl cation
752	CHCl₂⁺	dichloromethyl cation
753	CHBr₂	dibromomethyl radical
754	NHF₂	difluoramine
755	NHCl₂	dichloroamine
756	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
757	SiH₂F₂	difluorosilane
758	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
759	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
760	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
761	CH₂FI	fluoroiodomethane
762	CH₂Br₂	dibromomethane	¹A₁	C_2v
763	CH₂ClI	chloroiodomethane
764	CH₂I₂	Diiodomethane
765	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
766	CH₃MgBr	Methyl Magnesium Bromide
767	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
768	C₂H₃I	Vinyl iodide
769	CH₂FOH	fluoromethanol
770	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
771	CHClCH₃	1-chloroethyl radical	²A	C₁
772	C₂H₅Br	Ethyl bromide	¹A^'	C_s
773	C₂H₅I	Ethyl iodide
774	XeF₂	Xenon difluoride
775	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
776	C₄	Carbon tetramer	³Σ_g	D_∞h
777	C₄	Carbon tetramer
778	C₄H₂	Diacetylene	¹Σ_g	D_∞h
779	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
780	C₄H₄	Tetrahedrane
781	C₄H₆	1-Methylcyclopropene	¹A	C₁
782	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
783	C₄H₈	methylcyclopropane	¹A^'	C_s
784	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
785	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
786	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
787	Li₃N	trilithium nitride	¹A^'	D_3h
788	Li₃N	trilithium nitride	¹A₁	C_3v
789	C₂N₂	Cyanogen	¹Σ_g	D_∞h
790	As₄	Arsenic tetramer	¹A₁	T_d
791	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
792	H₂CNCN	cyanamide, methylene
793	HNCCNH	Ethenediimine
794	CH₃N₃	methyl azide	¹A^'	C_s
795	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
796	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
797	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
798	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
799	C₂H₅CN	ethyl cyanide	¹A^'	C_s
800	C₄H₆	Bicyclo[1.1.0]butane	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	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
841	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
842	HCOOHH₂O	Formic acid water dimer	¹A	C₁
843	CH₃COCH₂	Acetonyl radical	²A^"	C_s
844	CH₂C(OH)NH₂	1-amino vinyl alchohol
845	CH₃C(OH)=NH	Ethaninidic acid
846	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
847	HCONHCH₃	N-methylformamide	¹A^'	CS cis
848	HCONHCH₃	N-methylformamide	¹A^'	CS trans
849	CH₃CSNH₂	Ethanethioamide
850	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
851	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
852	C₃H₅OH	Cyclopropanol	¹A	C₁
853	C₃H₆O	2-Propen-1-ol	¹A	C₁
854	C₃H₆O	Acetone enol	¹A^'	C_s
855	C₃H₆O	Oxetane	¹A₁	C_2v
856	C₃H₆O	Oxetane	¹A^'	C_s
857	CH₃CH₂CHO	Propanal	¹A^'	C_s
858	CH₃COCH₃	Acetone	¹A₁	C_2v
859	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
860	C₃H₇OH	1-Propanol
861	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
862	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
863	Li₂F₂	Lithium fluoride dimer
864	FNO₂	Nitryl fluoride	¹A₁	C_2v
865	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
866	ClONO	chlorine nitrite	¹A^'	CS cis
867	CF₂O	Carbonic difluoride	¹A₁	C_2v
868	CF₂O⁺	Carbonic difluoride cation
869	BF₃	Borane, trifluoro-	¹A^'	D_3h
870	BF₃⁺	boron trifluoride cation
871	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
872	BClF₂	Chlorodifluoroborane
873	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
874	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
875	BCl₃⁺	Boron Trichloride cation
876	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
877	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
878	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
879	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
880	CF₂Cl	difluorochloromethyl radical
881	SiF₃	Silicon trifluoride radical	²A₁	C_3v
882	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
883	CFCl₂	dichlorofluoromethyl radical
884	CBr₃	tribromomethyl radical
885	ClO₂F	Chloryl fluoride	¹A^'	C_s
886	ClOOCl	Dichlorine dioxide	¹A	C₂
887	SSCl₂	Thiothionyl chloride
888	NF₃	Nitrogen trifluoride	¹A₁	C_3v
889	NCl₃	nitrogen trichloride	¹A₁	C_3v
890	SbF₃	Antimony Trifluoride
891	AsCl₃	Arsenous trichloride	¹A₁	C_3v
892	SbCl₃	Antimony Trichloride
893	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
894	NI₃	Nitrogen triiodide
895	PI₃	Phosphorus triiodide
896	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
897	ClF₃	Chlorine trifluoride	¹A₁	C_2v
898	IF₃	iodone trifluoride
899	HClO₃	Chloric Acid	¹A^'	C_s
900	HClO₃	Chloric Acid	¹A	C₁
901	CHF₃	Methane, trifluoro-	¹A₁	C_3v
902	SiHF₃	trifluorosilane
903	CHCl₃	Chloroform	¹A₁	C_3v
904	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
905	CHFClBr	fluorochlorobromomethane	¹A	C₁
906	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
907	CHF₂I	difluoroiodomethane
908	CHBr₂F	dibromofluoromethane
909	CHFClI	fluorochloroiodomethane
910	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
911	AsF₃H⁺	Arsenic trifluoride, protonated
912	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
913	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
914	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
915	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
916	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
917	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
918	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
919	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
920	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
921	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
922	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
923	CH₂BrCH₂Cl	1-bromo-2-chloroethane
924	CH₂BrCH₂Cl	1-bromo-2-chloroethane
925	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
926	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
927	CH₂CHCH₂F	Allyl Fluoride
928	CH₂CHCH₂F	Allyl Fluoride
929	CH₃CHCHF	trans-1-Fluoro-1-propene
930	CH₂FCH₂OH	2-fluoroethanol
931	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
932	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
933	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
934	CH₂FCH₂CH₃	1-Fluoropropane
935	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
936	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
937	B₅H₉	pentaborane9
938	C₅H₄	pentatetraene
939	C₅H₆	Propellane	¹A₁	D_3h
940	C₅H₈	Bicyclo[1.1.1]pentane
941	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
942	CH₂N₄	1H-Tetrazole	¹A^'	C_s
943	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
944	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
945	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
946	C₄H₅N	Pyrrole	¹A₁	C_2v
947	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
948	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
949	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
950	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
951	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
952	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
953	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
954	B₂O₃	diboron trioxide
955	B₂O₃	diboron trioxide
956	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
957	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
958	CaCO₃	Calcium Carbonate	¹A₁	C_2v
959	CaCO₃	Calcium Carbonate	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	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
972	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
973	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
974	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
975	C₄H₁₀O	Methyl propyl ether	¹A	C₁
976	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
977	C₄H₉SH	1-Butanethiol
978	BrONO₂	Bromine nitrate	¹A^'	C_s
979	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
980	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
981	TiF₄	Titanium tetrafluoride	¹A₁	T_d
982	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
983	GeF₄	Germanium tetrafluoride	¹A₁	T_d
984	CCl₄	Carbon tetrachloride	¹A₁	T_d
985	CBrCl₂F	bromodichlorofluoromethane
986	CBr₂ClF	dibromochlorofluoromethane
987	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
988	CCl₃I	trichloroiodomethane
989	CFBr₃	fluorotribromomethane	¹A₁	C_3v
990	CFClBrI	fluorochlorobromoiodomethane
991	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
992	CF₂I₂	difluorodiiodomethane
993	CBr₄	Carbon tetrabromide	¹A₁	T_d
994	CCl₂I₂	dichlorodiiodomethane
995	SiBr₄	Silicon tetrabromide	¹A₁	T_d
996	GeBr₄	Germanium tetrabromide
997	CI₄	tetraiodomethane
998	SiI₄	silicon tetraiodide
999	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1000	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1001	SeF₄	Selenium tetrafluoride
1002	SCl₄	Sulfur tetrachloride
1003	CH₂ClCCCl	1,3-dichloropropyne
1004	CHCl₂CCH	3,3-dichloropropyne
1005	CHCl₂CHO	dichloroacetaldehyde
1006	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1007	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1008	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1009	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1010	CH₂FCH₂CH₂F	1,3-difluoropropane
1011	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1012	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1013	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1014	XeF₄	Xenon tetrafluoride
1015	C₂H₂N₂O	Furazan
1016	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1017	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1018	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1019	C₆H₆	Prismane
1020	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1021	C₆H₆	Benzene	¹A_1g	D_6h
1022	C₆H₆	Benzvalene	¹A₁	C_2v
1023	C₆H₆	Dewar Benzene
1024	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1025	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1026	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1027	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1028	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1029	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1030	C₆H₁₂	hex-1-ene	¹A^'	C_s
1031	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1032	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1033	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1034	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1035	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1036	C₃H₂O₃	vinylene carbonate
1037	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1038	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1039	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1040	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1041	C₅H₆O	2H-Pyran
1042	C₅H₆O	Pentadienal
1043	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1044	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1045	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1046	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1047	C₅H₈O	Cyclopentanone	¹A	C₂
1048	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1049	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1050	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1051	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1052	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1053	C₄F₂	difluorobutadiyne
1054	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1055	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1056	C₂ClF₃	Ethene, chlorotrifluoro-
1057	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1058	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1059	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1060	C₂Br₄	tetrabromoethene
1061	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1062	SiF₅^-	silicon pentafluoride anion
1063	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1064	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1065	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1066	IF₅	pentafluoroiodine
1067	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1068	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1069	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1070	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1071	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1072	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1073	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1074	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1075	C₄H₈O₂	Butanoic acid	¹A	C₁
1076	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1077	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1078	CH(CN)₃	tricyanomethane
1079	HN=C=C(CN)₂	Dicyanoketenimine
1080	C₅H₄O₂	furfural	¹A^'	OCCO cis
1081	C₅H₄O₂	furfural	¹A^'	OCCO trans
1082	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1083	C₅H₈O₂	Acetylacetone	¹A	C₂
1084	C₇H₁₀	Norbornene
1085	C₆H₁₂O	Oxepane
1086	F₂CCCF₂	tetrafluoroallene
1087	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1088	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1089	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1090	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1091	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1092	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1093	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1094	C₈H₈	cubane	¹A_1G	O_h
1095	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1096	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1097	S₄N₄	Tetrasulfur tetranitride
1098	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1099	C₅H₉NO₂	Proline	¹A	C₁
1100	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1101	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1102	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1103	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1104	C₆H₄Cl₂	1,4-dichlorobenzene
1105	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1106	C₉H₂₀	Nonane	¹A₁	C_2v
1107	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1108	C₃F₆	hexafluoropropene
1109	C₈H₁₈O	1-Octanol
1110	C₁₀H₈	Azulene	¹A₁	C_2v
1111	C₁₀H₈	naphthalene	¹A_g	D_2h
1112	C₁₀H₁₀	bullvalene
1113	C₁₀H₂₂	Decane	¹A_G	C_2h
1114	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1115	C₁₂H₈	biphenylene	¹A_g	D_2h
1116	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1117	S₂F₁₀	disulphur decafluoride
1118	C₁₃H₁₀	Fluorene
1119	C₁₄H₁₄	Bibenzyl	¹A	C₂
1120	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1121	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1122	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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Na^-	Sodium atom anion	na-
10	K^-	Potassium atom anion	k-
11	K⁺	Potassium atom cation	k+
12	Cu^-	Copper atom anion	cu-
13	Cu⁺	Copper atom cation	cu+
14	LiH^-	lithium hydride anion	lih-
15	NaH	sodium hydride	nah
16	NaH^-	sodium hydride anion	nah-
17	NaH⁺	sodium hydride cation	nah+
18	KH⁺	Potassium hydrogen cation	kh+
19	CuH	Copper monohydride	cuh
20	Be^-	Beryllium atom anion	be-
21	Mg^-	Magnesium atom anion	mg-
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn^-	Zinc atom anion	zn-
25	Zn⁺	Zinc atom cation	zn+
26	BeH^-	berylium monohydride anion	beh-
27	BeH⁺	beryllium monohydride cation	beh+
28	MgH^-	magnesium monohydride anion	mgh-
29	MgH⁺	magnesium monohydride cation	mgh+
30	CaH	Calcium monohydride	cah
31	CaH⁺	Calcium monohydride cation	cah+
32	ZnH	Zinc monohydride	znh
33	BeH₂	beryllium dihydride	beh2
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂	boron dihydride	bh2
43	BH₂^-	boron dihydride anion	bh2-
44	BH₂⁺	Boron dihydride cation	bh2+
45	AlH₂	aluminum dihydride	alh2
46	AlH₂^-	aluminum dihydride anion	alh2-
47	AlH₂⁺	aluminum dihydride cation	alh2+
48	BH₃	boron trihydride	bh3
49	BH₃^-	boron trihydride anion	bh3-
50	AlH₃⁺	aluminum trihydride cation	alh3+
51	GaH₃	Gallium trihydride	gah3
52	AlH₄^-	Aluminum tetrahydride anion	alh4-
53	C^-	Carbon atom anion	c-
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	CH^-	methylidyne anion	ch-
57	CH⁺	Methylidyne cation	ch+
58	SiH^-	silicon monohydride anion	sih-
59	SiH₂	silicon dihydride	sih2
60	SiH₂^-	silicon dihydride anion	sih2-
61	SiH₂⁺	silicon dihydride cation	sih2+
62	GeH₂^-	germylene anion	geh2-
63	SiH₃^-	Silyl anion	sih3-
64	CD₄	methane-d4	cd4
65	CH₂D₂	methane-d2	ch2d2
66	CH₃D	methane-d	ch3d
67	CH₄⁺	Methane cation	ch4+
68	CHD₃	methane-d3	chd3
69	SiH₄⁺	Silane cation	sih4+
70	N^-	Nitrogen atom anion	n-
71	P^-	Phosphorus atom anion	p-
72	P⁺	Phosphorus atom cation	p+
73	NH	Imidogen	nh
74	NH^-	Imidogen anion	nh-
75	NH⁺	imidogen cation	nh+
76	PH^-	phosphorus monohydride anion	ph-
77	PH⁺	phosphorus monohydride cation	ph+
78	AsH⁺	Arsenic monohydride cation	ash+
79	ND₂	Amidogen-d2	nd2
80	NH₂^-	amino anion	nh2-
81	PH₂	Phosphino radical	ph2
82	PH₂^-	Phosphino anion	ph2-
83	PH₂⁺	Phosphino cation	ph2+
84	AsH₂	Arsenic dihydride	ash2
85	AsH₂⁺	Arsenic dihydride cation	ash2+
86	ND₃	Ammonia-d3	nd3
87	O^-	Oxygen atom anion	o-
88	Cr	Chromium atom	cr
89	DO	Hydroxyl-d	od
90	DS	Mercapto-d	ds
91	D₂O	Deuterium oxide	d2o
92	D₂S	Hydrogen sulfide-d2	d2s
93	H₂S^-	Hydrogen sulfide anion	h2s-
94	Mn	Manganese atom	mn
95	I	Iodine atom	iodine
96	DF	Hydrofluoric acid-d	df
97	DCl	Hydrochloric acid-d	dcl
98	HI	Hydrogen iodide	hi
99	HI⁺	Hydrogen iodide cation	hi+
100	H₂F⁺	dihydrogen fluoride cation	h2f+
101	H₂I⁺	Iodonium	h2i+
102	Ne^-	Neon atom anion	ne-
103	Ar^-	Argon atom anion	ar-
104	Ar⁺	Argon atom cation	ar+
105	Fe	Iron atom	fe
106	NeH⁺	neon hydrogen cation	neh+
107	Co	Cobalt atom	cobalt
108	Ni	Nickel atom	ni
109	Li₂	Lithium diatomic	li2
110	Li₂^-	lithium diatomic anion	li2-
111	Li₂⁺	lithium diatomic cation	li2+
112	NaLi^-	lithium sodium anion	lina-
113	NaLi⁺	lithium sodium cation	lina+
114	LiK	Lithium Potassium	lik
115	NaK	Sodium Potassium	nak
116	K₂	Potassium diatomic	k2
117	Cu₂	Copper diatomic	cu2
118	LiBe	Lithium Beryllium	libe
119	LiMg	Lithium magnesium	limg
120	NaBe	Sodium Beryllium	nabe
121	NaMg	Sodium Magnesium	namg
122	Be₂	Beryllium diatomic	be2
123	Be₂^-	Beryllium diatomic anion	be2-
124	Be₂⁺	Beryllium diatomic cation	be2+
125	Mg₂	Magnesium diatomic	mg2
126	Mg₂^-	magnesium diatomic anion	mg2-
127	Mg₂⁺	magnesium diatomic cation	mg2+
128	Ca₂	Calcium diatomic	ca2
129	B₂^-	Boron diatomic anion	b2-
130	Al₂	Aluminum diatomic	al2
131	Al₂^-	aluminum diatomic anion	al2-
132	Al₂⁺	aluminum diatomic cation	al2+
133	LiBH₄	Lithium borohydride	libh4
134	Al₂H₆	dialane	al2h6
135	LiC	Lithium Carbide	lic
136	BC	boron monocarbide	bc
137	BC^-	boron monocarbide anion	bc-
138	BC⁺	boron monocarbide cation	bc+
139	C₂^-	carbon diatomic anion	c2-
140	SiC	silicon monocarbide	sic
141	SiC^-	silicon monocarbide anion	sic-
142	SiC⁺	silicon monocarbide cation	sic+
143	Si₂	Silicon diatomic	si2
144	Si₂^-	silcon diatomic anion	si2-
145	Si₂⁺	silcon diatomic cation	si2+
146	Ge₂	Germanium diatomic	ge2
147	C₂H⁺	Ethynyl cation	c2h+
148	ZnCH₂	Zinc methylene	znch2
149	CCH₂	vinylidene	vinylidene
150	CuCH₃	monomethyl copper	cuch3
151	ZnCH₃	Zinc monomethyl	znch3
152	CH₃CH	methylmethylene	ch3ch
153	CH₂SiH₂	silaethylene	ch2sih2
154	C₂H₅^-	Ethyl anion	c2h5-
155	C₂H₅⁺	Ethyl cation	c2h5+
156	C₂H₆⁺	ethane cation	c2h6+
157	CH₃SiH₃	methyl silane	ch3sih3
158	GeH₃CH₃	methyl germane	geh3ch3
159	C₂H₇⁺	Ethane, protonated	c2h7+
160	LiN⁺	Lithium Nitride cation	lin+
161	BeN	Beryllium mononitride	ben
162	BeN^-	Beryllium mononitride anion	ben-
163	BN^-	boron nitride anion	bn-
164	AlN^-	aluminum mononitride anion	aln-
165	AlN⁺	aluminum mononitride cation	aln+
166	GaN	Gallium mononitride	gan
167	BN⁺	boron nitride cation	bn+
168	AlN	Aluminum nitride	aln
169	CN⁺	Cyano cation	cn+
170	CP	Carbon monophosphide	cp
171	CP^-	carbon monophosphide anion	cp-
172	CP⁺	carbon monophosphide cation	cp+
173	SiN	Silicon nitride	sin
174	SiN^-	silicon mononitride anion	sin-
175	SiN⁺	silicon mononitride cation	sin+
176	SiP^-	Silicon monophosphide anion	sip-
177	SiP⁺	Silicon monophosphide cation	sip+
178	TiN	Titanium mononitride	tin
179	N₂⁺	diatomic nitrogen cation	n2+
180	PN^-	phosphorus nitride anion	pn-
181	PN⁺	phosphorus nitride cation	pn+
182	P₂	Phosphorus diatomic	p2
183	P₂^-	phosphorus diatomic anion	p2-
184	P₂⁺	phosphorus diatomic cation	p2+
185	AsN	Arsenic mononitride	asn
186	AsP	Arsenic monophosphide	asp
187	SbN	Antimony nitride	sbn
188	As₂	Arsenic diatomic	as2
189	HNB	hydrogen nitrogen boron	hnb
190	HNC	hydrogen isocyanide	hnc
191	HCN^-	Hydrogen cyanide anion	hcn-
192	HCP	Phosphaethyne	hcp
193	NNH	Dinitrogen monohydride	nnh
194	HPO	Hydrogen phosphorus oxide	hpo
195	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
196	CNH₂	Aminomethylidyne radical	cnh2
197	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
198	H₂CN	Dihydrogen cyanide radical	h2cn
199	H₂CN⁺	hydrocyanonium cation	h2cn+
200	HCNH	methyleneazane	hcnh
201	HCNH⁺	N-protonated HCN	hcnh+
202	CH₂PH	Phosphaethene	ch3p
203	P₂H₄	Diphosphine	p2h4
204	CH₃PH₂	Methyl phosphine	ch3ph2
205	CH₃NH₃⁺	protonated methylamine	ch3nh3+
206	LiO^-	lithium oxide anion	lio-
207	LiO⁺	lithium oxide cation	lio+
208	NaO^-	sodium oxide anion	nao-
209	NaO⁺	sodium oxide cation	nao+
210	CuO	Copper Monoxide	cuo
211	BeO	beryllium oxide	beo
212	BeO^-	Beryllium monoxide anion	beo-
213	BeO⁺	Beryllium monoxide cation	beo+
214	BeS	beryllium sulfide	bes
215	MgO	magnesium oxide	mgo
216	MgO^-	magnesium oxide anion	mgo-
217	MgO⁺	magnesium oxide cation	mgo+
218	MgS	magnesium sulfide	mgs
219	MgS^-	magnesium sulfide anion	mgs-
220	MgS⁺	magnesium sulfide cation	mgs+
221	ZnO	zinc monoxide	zno
222	ZnS	Zinc sulfide	zns
223	BeS^-	Beryllium monosulfide anion	bes-
224	BeS⁺	Beryllium monosulfide cation	bes+
225	BO^-	boron monoxide anion	bo-
226	AlO	Aluminum monoxide	alo
227	AlO^-	Aluminum monoxide anion	alo-
228	AlO⁺	aluminum monoxide cation	alo+
229	BS	boron sulfide	bs
230	BS^-	boron monosulfide anion	bs-
231	BS⁺	boron monosulfide cation	bs+
232	AlS	Aluminum sulfide	als
233	AlS^-	aluminum monosulfide anion	als-
234	AlS⁺	aluminum monosulfide cation	als+
235	BO⁺	boron monoxide cation	bo+
236	CS	carbon monosulfide	cs
237	CS^-	carbon monosulfide anion	cs-
238	CS⁺	carbon monosulfide cation	cs+
239	SiO^-	silicon monoxide anion	sio-
240	SiO⁺	silicon monoxide cation	sio+
241	SiS^-	silicon monosulfide anion	sis-
242	SiS⁺	silicon monosulfide cation	sis+
243	CSe^-	Carbon monoselenide anion	cse-
244	CSe⁺	Carbon monoselenide cation	cse+
245	NS^-	nitrogen sulfide anion	ns-
246	NS⁺	nitrogen sulfide cation	ns+
247	PO^-	phosphorus monoxide anion	po-
248	PO⁺	phosphorus monoxide cation	po+
249	PS^-	phosphorus monosulfide anion	ps-
250	PS⁺	phosphorus monosulfide cation	ps+
251	AsO	Arsenic monoxide	aso
252	O₂⁺	diatomic oxygen cation	o2+
253	SO^-	sulfur monoxide anion	so-
254	S₂^-	sulfur diatomic anion	s2-
255	S₂⁺	sulfur diatomic cation	s2+
256	SeO^-	selenium monoxide anion	seo-
257	SeO⁺	selenium monoxide cation	seo+
258	SeS	Selenium monosulfide	ses
259	SeS^-	selenium monosulfide anion	ses-
260	SeS⁺	selenium monosulfide cation	ses+
261	Se₂^-	selenium diatomic anion	se2-
262	Se₂⁺	selenium diatomic cation	se2+
263	NaOH	sodium hydroxide	naoh
264	MgOH	magnesium hydroxide	mgoh
265	CaOH	Calcium monohydroxide	caoh
266	HCS	Thioformyl radical	hcs
267	HCS^-	Thioformyl anion	hcs-
268	HCS⁺	Thioformyl cation	hcs+
269	HNO^-	Nitrosyl hydride anion	hno-
270	HNS	Sulfur imide	hns
271	HNS^-	Sulfur imide anion	hns-
272	HO₂^-	Hydroperoxy anion	ho2-
273	HS₂	Thiosulfeno radical	hs2
274	HOCH	hydroxycarbene	hoch
275	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
276	CH₃O	Methoxy radical	ch3o
277	CH₃S	thiomethoxy	ch3s
278	NH₃O	Ammonia Oxide	nh3o
279	H₂POH	Phosphinous acid	h2poh
280	H₃PO	Phosphine oxide	h3po
281	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
282	CH₃SeH	Methane selenol	ch3seh
283	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
284	LiCl^-	lithium chloride anion	licl-
285	LiCl⁺	lithium chloride cation	licl+
286	NaF^-	sodium fluoride anion	naf-
287	KF	Potassium Fluoride	kf
288	NaCl^-	sodium chloride anion	nacl-
289	NaCl⁺	sodium chloride cation	nacl+
290	KCl	Potassium Chloride	kcl
291	CuF	Copper monofluoride	cuf
292	LiBr^-	lithium bromide anion	libr-
293	LiBr⁺	lithium bromide cation	libr+
294	CuCl	Copper monochloride	cucl
295	NaBr	Sodium Bromide	nabr
296	NaBr^-	sodium bromide anion	nabr-
297	NaBr⁺	sodium bromide cation	nabr+
298	KBr	Potassium Bromide	kbr
299	KI	Potassium Iodide	ki
300	LiF^-	lithium fluoride anion	lif-
301	BeF	Beryllium monofluoride	bef
302	BeF^-	Beryllium monofluoride anion	bef-
303	BeF⁺	Beryllium monofluoride cation	bef+
304	BeCl	beryllium monochloride	becl
305	MgF	Magnesium monofluoride	mgf
306	MgF^-	magnesium fluoride anion	mgf-
307	CaF	Calcium monofluoride	caf
308	MgCl	magnesium monochloride	mgcl
309	MgCl^-	magnesium monochloride anion	mgcl-
310	MgCl⁺	magnesium monochloride cation	mgcl+
311	CaCl	calcium monochloride	cacl
312	ZnF^-	Zinc monofluoride anion	znf-
313	ZnF⁺	Zinc monofluoride cation	znf+
314	ZnCl	Zinc monochloride	zncl
315	BeCl^-	beryllium monochloride anion	becl-
316	BeCl⁺	beryllium monochloride cation	becl+
317	BF^-	Boron monofluoride anion	bf-
318	BF⁺	Boron monofluoride cation	bf+
319	AlF^-	Aluminum monofluoride anion	alf-
320	AlF⁺	Aluminum monofluoride cation	alf+
321	BCl	boron monochloride	bcl
322	BCl^-	boron monochloride anion	bcl-
323	BCl⁺	boron monochloride cation	bcl+
324	AlCl	Aluminum monochloride	alcl
325	AlCl^-	aluminum monochloride anion	alcl-
326	AlCl⁺	aluminum monochloride cation	alcl+
327	BBr	Boron monobromide	bbr
328	CF^-	carbon monofluoride anion	cf-
329	CF⁺	carbon monofluoride cation	cf+
330	CCl	carbon monochloride	ccl
331	CCl^-	carbon monochloride anion	ccl-
332	CCl⁺	carbon monochloride cation	ccl+
333	SiF^-	silicon monofluoride anion	sif-
334	SiCl^-	silicon monochloride anion	sicl-
335	SiCl⁺	silicon monochloride cation	sicl+
336	NF	nitrogen fluoride	nf
337	NF^-	nitrogen monofluorine anion	nf-
338	NF⁺	nitrogen monofluoirde cation	nf+
339	NCl^-	nitrogen monochloride anion	ncl-
340	NCl⁺	nitrogen monochloride cation	ncl+
341	PF	phosphorus monofluoride	pf
342	PF^-	phosphorus monofluoride anion	pf-
343	PF⁺	phosphorus monofluoride cation	pf+
344	PCl	phosphorus chloride	pcl
345	PCl^-	phosphorus monochloride anion	pcl-
346	PCl⁺	phosphorus monochloride cation	pcl+
347	NBr	nitrogen monobromide	nbr
348	SbF	Antimony monofluoride	sbf
349	SbCl	Antimony monochloride	sbcl
350	FO^-	flourine oxide anion	fo-
351	FO⁺	fluorine monoxide cation	fo+
352	ClO^-	chlorine monoxide anion	clo-
353	SF^-	sulfur monofluoride anion	sf-
354	SCl^-	sulfur monochloride anion	scl-
355	BrO^-	Bromine monoxide anion	bro-
356	ClF^-	clorine monofluoride anion	clf-
357	Cl₂^-	chlorine diatomic anion	cl2-
358	BrF^-	bromine fluoride anion	brf-
359	BrF⁺	bromine fluoride cation	brf+
360	BrCl^-	bromine chloride anion	brcl-
361	BrCl⁺	bromine chloride cation	brcl+
362	I₂	Iodine diatomic	i2
363	HCCl	Chloromethylene	hccl
364	CHBr	bromomethylene	chbr
365	DOCl	Hypochlorous acid-d	docl
366	HOBr	Hypobromous acid	hobr
367	HOBr⁺	Hypobromous acid cation	hobr+
368	FHF	Hydrogen difluoride	fhf
369	FHF^-	Hydrogen difluoride anion	fhf-
370	NH₂F	monofluoroamine	nh2f
371	H₂F₂	Hydrogen fluoride dimer	h2f2
372	CD₃F	methylfluoride-d3	cd3f
373	CD₃Cl	methyl chloride d3	cd3cl
374	CH₃I	methyl iodide	ch3i
375	Ne₂	Neon diatomic	ne2
376	C₃⁺	carbon trimer cation	c3+
377	C₃H₃	Propargyl radical	propargyl
378	C₃H₃^-	Propargyl anion	c3h3-
379	C₃H₃⁺	cyclopropenyl cation	cpr+
380	C₃H₃⁺	Propargyl cation	c3h3+
381	C₃H₅⁺	Allyl cation	allyl+
382	CH₃CHCH	1-propenyl radical	ch3chch
383	Zn(CH₃)₂	dimethyl zinc	dmz
384	SiH₂(CH₃)₂	dimethylsilane	dms
385	CuCN	Copper cyanide	cucn
386	CN₂	3H-Diazirin-3-ylidene	cn2
387	NCN	Cyanoimidogen	ncn
388	N₃^-	azide anion	n3-
389	HCNN	diazomethyl radical	hcnn
390	CH₂N₂	diazirine	ch2n2
391	CH₂NN	diazomethane	ch2nn
392	CH₃CN⁺	Acetonitrile cation	ch3cn+
393	CH₃NC	methyl isocyanide	ch3nc
394	CH₃CHN	methylmethaniminyl radical	ch3chn
395	NHCHNH₂	aminomethanimine	cn2h4
396	C₂H₅N	Aziridine	c2h5n
397	CH₂CHNH₂	aminoethene	aminoethene
398	CH₂NCH₃	N-methylmethanimine	nmm
399	CH₃CHNH	ethanimine	ethanimine
400	NH₂BHNH₂	diaminoborane	nh2bhnh2
401	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
402	CH₃NHCH₃	Dimethylamine	ch3nhch3
403	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
404	Li₂O⁺	dilithium oxide cation	li2o+
405	CNO^-	fulminate	cno-
406	NCO^-	cyanate	nco-
407	SCN	thiocyanato radical	scn
408	SCN^-	thiocyanide anion	scn-
409	BO₂	Boron dioxide	bo2
410	BO₂^-	Boron dioxide anion	bo2-
411	BO₂⁺	Boron dioxide cation	bo2+
412	N₂O⁺	Nitrous oxide cation	n2o+
413	NNS	Nitrogen sulfide	nns
414	PPO	Phosphorus oxide phosphide	ppo
415	CO₂^-	Carbon dioxide anion	co2-
416	CO₂⁺	Carbon dioxide cation	co2+
417	OCS⁺	Carbonyl sulfide cation	cos+
418	SiO₂	silicon dioxide	sio2
419	CS₂^-	Carbon disulfide anion	cs2-
420	CS₂⁺	Carbon disulfide cation	cs2+
421	GeS₂	Germanium disulfide	ges2
422	NO₂^-	Nitrogen dioxide anion	no2-
423	PO₂	Phosphorus dioxide	po2
424	PO₂^-	Phosphorus dioxide anion	po2-
425	PO₂⁺	Phosphorus dioxide cation	po2+
426	AsO₂	Aresenic dioxide	aso2
427	O₃^-	Ozone anion	o3-
428	O₃⁺	Ozone cation	o3+
429	SO₂^-	Sulfur dioxide anion	so2-
430	SO₂⁺	Sulfur dioxide cation	so2+
431	S₃^-	Sulfur trimer anion	s3-
432	CS₂H⁺	Carbon disulfide, protonated	cs2h+
433	HNCO	Isocyanic acid	hnco
434	HOCN	cyanic acid	hocn
435	HCO₂^-	formate anion	hco2-
436	HNNO	nitrosoazane	hnno
437	HCOO	formate neutral radical	hcoo
438	HOCO⁺	Hydrocarboxyl cation	hoco+
439	HNO₂	Nitrous acid	hno2
440	HNO₂⁺	nitrous acid cation	hno2+
441	CH₂CO⁺	Ketene cation	ch2co+
442	HCCOH	ethynol	hccoh
443	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
444	CH₂O₂	Dioxirane	diox
445	H₂O₃	Hydrogen trioxide	h2o3
446	NaOCH₃	Sodium methoxide	naoch3
447	CH₂CHO	Vinyloxy radical	ch2cho
448	CH₃CO	Acetyl radical	ch3co
449	CH₃CO^-	Acetyl anion	ch3co-
450	CH₃CO⁺	acetyl cation	ch3co+
451	CHONH₂	formamide	formamide
452	CH₂OOH	CH2OOH radical	ch2ooh
453	CH₃OO	methylperoxy radical	ch3oo
454	CH₃OO^-	methylperoxy anion	ch3oo-
455	CH₃OO⁺	methylperoxy cation	ch3oo+
456	CH₂CHOH	ethenol	ch2choh
457	H₂CONH₂⁺	protonated formamide	h2conh2+
458	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
459	CH₂(OH)₂	methanediol	ch2o2h2
460	CH₃OOH	Methyl peroxide	ch3ooh
461	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
462	CH₃CH₂O	Ethoxy radical	ethoxy
463	CH₃OCH₂	methoxymethyl radical	ch3och2
464	ZnF₂	Zinc difluoride	znf2
465	FCN	Cyanogen fluoride	fcn
466	ClCN	chlorocyanogen	clcn
467	BeF₂	Beryllium fluoride	bef2
468	MgF₂	Magnesium fluoride	mgf2
469	BeCl₂	Beryllium chloride	becl2
470	MgCl₂	Magnesium dichloride	mgcl2
471	CaCl₂	Calcium Chloride	cacl2
472	ZnCl₂	Zinc dichloride	zncl2
473	CaF₂	Calcium difluoride	caf2
474	BrNO	Nitrosyl bromide	brno
475	CF₂^-	Difluoromethylene anion	cf2-
476	CF₂⁺	Difluoromethylene cation	cf2+
477	CCl₂	dichloromethylene	ccl2
478	CCl₂^-	dichloromethylene anion	ccl2-
479	CCl₂⁺	dichloromethylene cation	ccl2+
480	SiCl₂	Dichlorosilylene	sicl2
481	GeF₂	Germanium difluoride	gef2
482	FOO	Dioxygen monofluoride radical	foo
483	ClOO	chloroperoxy radical	cloo
484	ClOO⁺	chloroperoxy cation	cloo+
485	OClO⁺	Chlorine dioxide cation	oclo+
486	ClS₂	Sulfur chloride	cls2
487	NF₂	Difluoroamino radical	nf2
488	NF₂⁺	Difluoroamino cation	nf2+
489	F₂O	Difluorine monoxide	f2o
490	SF₂^-	sulfur difluoride anion	sf2-
491	SF₂⁺	sulfur difluoride cation	sf2+
492	Cl₂O	Dichlorine monoxide	cl2o
493	SCl₂	Sulfur dichloride	scl2
494	BrOCl	Bromine hypochlorite	brocl
495	BrOBr	Bromine oxide	brobr
496	F₃^-	trifluoride anion	f3-
497	Cl₃^-	trichloride anion	cl3-
498	HCCF⁺	fluoroacetylene cation	hccf+
499	HFCO	formyl fluoride	hfco
500	COHCl	Formyl chloride	cohcl
501	COHBr	Formyl bromide	cohbr
502	BHF₂	Difluoroborane	bhf2
503	BHCl₂	Borane, dichloro-	bhcl2
504	HOClO	Chlorous acid	hoclo
505	CH₂FCl	fluorochloromethane	ch2fcl
506	CH₂BrI	bromoiodomethane	ch2bri
507	CH₂CHF⁺	fluoroethene cation	ch2chf+
508	C₂H₃Cl	Ethene, chloro-	ch2chcl
509	C₂H₃Br	vinyl bromide	c2h3br
510	CH₃OCl	methyl hypochlorite	ch3ocl
511	C₂H₅F	fluoroethane	c2h5f
512	CH₃CH₂Cl	Ethyl chloride	c2h5cl
513	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
514	KrF₂	Krypton difluoride	krf2
515	C₄⁺	Carbon tetramer cation	c4+
516	C₂H₃CCH	1-Buten-3-yne	c2h3cch
517	C₄H₄	cyclobutadiene	cbd
518	H₂CCCCH₂	Butatriene	h2cccch2
519	C₄H₆	Cyclobutene	c822355
520	C₄H₆	Methylenecyclopropane	c6142730
521	CH₂CCHCH₃	1,2-Butadiene	butad12
522	CH₂CHCHCH₂	1,3-Butadiene	c106990
523	CH₃CCCH₃	2-Butyne	c503173
524	CH₃CHCHCH₂	methylallyl radical	c4h7
525	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
526	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
527	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
528	B(CH₃)₃	trimethylborane	bme3
529	Al(CH₃)₃	trimethyl aluminum	tma
530	C(CH₃)₃	Tert-butyl radical	tbutyl
531	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
532	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
533	CH₃CH(CH₃)CH₃	Isobutane	isobutane
534	SiH(CH₃)₃	trimethylsilane	trimsi
535	C₂N₂⁺	Cyanogen cation	c2n2+
536	P₄	Phosphorus tetramer	p4
537	HCCCN	Cyanoacetylene	hcccn
538	C₃H₃N	acrylonitrile	ch2chcn
539	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
540	CH₅N₃	Guanidine	guanidine
541	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
542	CH₆N₃⁺	guanidinium	ch6n3+
543	C₃H₇N	Cyclopropylamine	cpram
544	C₃H₇N	Azetidine	azet
545	C₂H₈N₂	Ethylenediamine	ethdiam
546	CH₃NHNHCH₃	dimethyl hydrazine	dmh
547	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
548	N(CH₃)₃	Trimethylamine	trimeam
549	As(CH₃)₃	trimethyl arsine	tmas
550	Li₂O₂	dilithium dioxide	li2o2
551	Na₂O₂	disodium dioxide	na2o2
552	B₂O₂	Diboron dioxide	b2o2
553	CO₃	Carbon trioxide	co3
554	CO₃^--	carbonate	co3--
555	NO₃	Nitrogen trioxide	no3
556	NO₃⁺	nitrogen trioxide cation	no3+
557	SO₃^-	Sulfur trioxide anion	so3-
558	SO₃⁺	Sulfur trioxide cation	so3+
559	SeO₃	selenium trioxide	seo3
560	HCO₃^-	bicarbonate anion	hco3-
561	HSO₃	Hydroxysulfonyl radical	hso3
562	C₂H₂CO	cyclopropenone	c2h2co
563	HCCCHO	2-propynal	hcccho
564	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
565	H₂CO₃	Carbonic acid	h2co3
566	H₂CS₃	thiocarbonic acid	h2cs3
567	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
568	CH₃COO^-	acetate anion	ch3coo-
569	CH₃ONO	Methyl nitrite	ch3ono
570	H₃BO₃	Boric acid	h3bo3
571	H₃CO₃⁺	carbonic acid, protonated	h3co3+
572	C₃H₄O	2-Propyn-1-ol	c107197
573	C₃H₄O	allenol	c9000071
574	C₃H₄O	Cyclopropanone	cpone
575	C₃H₄O	Methylketene	c6004440
576	NH₂CONH₂⁺	Urea cation	urea+
577	NH₂CSNH₂	Thiourea	thiourea
578	C₂H₄O₂	1,3-dioxetane	c2h4o2
579	CH₃COOH	Acetic acid	ch3cooh
580	CH₃OCHO	methyl formate	ch3ocho
581	CHOCH₂OH	hydroxy acetaldehyde	haa
582	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
583	CH₃CONH₂	Acetamide	acetamide
584	C₂H₅OO	ethylperoxy radical	c2h5oo
585	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
586	C₃H₆O	Propylene oxide	prox
587	CH₃COCH₃^-	acetone anion	ch3coch3-
588	C₃H₆S	Thietane	thietane
589	C₃H₆S	Thiirane, methyl-	methiirane
590	CH₃CSCH₃	Thioacetone	ch3csch3
591	C₂H₆O₂	1,2-Ethanediol	ethdiol
592	CH₃OOCH₃	dimethylperoxide	dmp
593	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
594	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
595	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
596	HOCH₂CH₂NH₂	monoethanolamine	mea
597	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
598	C₃H₇SH	1-Propanethiol	prsh
599	CH₃CHSHCH₃	2-Propanethiol	isoprsh
600	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
601	Na₂F₂	Sodium Fluoride Dimer	na2f2
602	Na₂Cl₂	Disodium dichloride	na2cl2
603	C₂F₂	difluoroacetylene	c2f2
604	C₂Cl₂	dichloroacetylene	c2cl2
605	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
606	ClNO₂	Nitryl chloride	clno2
607	BrONO	Bromine nitrite	brono
608	N₂F₂	(Z)-Difluorodiazene	n2f2_z
609	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
610	COFCl	Carbonic chloride fluoride	cofcl
611	CCl₂O	Phosgene	cl2co
612	Cl₂CS	Thiophosgene	cl2cs
613	COBr₂	Carbonic dibromide	cobr2
614	BF₃^-	Borane, trifluoro- anion	bf3-
615	AlF₂Cl	Aluminum chloride difluoride	alclf2
616	AlFCl₂	Aluminum dichloride fluoride	alcl2f
617	AlCl₃	Aluminum trichloride	alcl3
618	BBr₃	Boron tribromide	bbr3
619	AlBr₃	Aluminum Bromide	albr3
620	ClO₃	Chlorine trioxide	clo3
621	ClO₃^-	chlorate anion	clo3-
622	BrO₃^-	Bromate anion	bro3-
623	CF₃	Trifluoromethyl radical	cf3
624	CCl₃	Trichloromethyl radical	ccl3
625	CCl₃^-	Trichloromethyl anion	ccl3-
626	CCl₃⁺	Trichloromethyl cation	ccl3+
627	SiCl₃	trichlorosilyl radical	sicl3
628	SiCl₃⁺	trichlorosilyl cation	sicl3+
629	FOOF	Perfluoroperoxide	foof
630	F₂SO	Thionyl Fluoride	f2so
631	FSSF	Difluorodisulfane	fssf
632	S₂F₂	Thio-thionyl fluoride	s2f2
633	SOCl₂	thionyl chloride	socl2
634	SeOCl₂	selenium oxychloride	seocl2
635	NF₃^-	Nitrogen trifluoride anion	nf3-
636	NF₃⁺	Nitrogen trifluoride cation	nf3+
637	PF₃	Phosphorus trifluoride	pf3
638	AsF₃	Arsenic trifluoride	asf3
639	PCl₃	Phosphorus trichloride	pcl3
640	PBr₃	Phosphorus tribromide	pbr3
641	AsBr₃	Arsenic tribromide	asbr3
642	ClSSCl	Disulfur dichloride	s2cl2
643	SF₃	Sulfur trifluoride	sf3
644	BrF₃	Bromine trifluoride	brf3
645	CHF₂Cl	difluorochloromethane	chf2cl
646	CHFCl₂	fluorodichloromethane	chfcl2
647	CDCl₃	trichloromethane-d	cdcl3
648	SiHCl₃	Trichlorosilane	sihcl3
649	CHCl₂I	dichloroiodomethane	chcl2i
650	CHClBr₂	Methane, dibromochloro-	chclbr2
651	CHBr₃	bromoform	chbr3
652	CHI₃	Iodoform	chi3
653	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
654	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
655	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
656	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
657	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
658	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
659	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
660	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
661	CH₃COF	Acetyl fluoride	ch3cof
662	CH₂ClCHO	chloroacetaldehyde	ch2clcho
663	CH₃COCl	Acetyl Chloride	ch3cocl
664	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
665	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
666	CH₂CFCH₃	2-fluoropropene	2fpro
667	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
668	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
669	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
670	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
671	CH₃CH₂CH₂Br	n-propyl bromide	prbr
672	CH₃CHBrCH₃	i-propyl bromide	iprbr
673	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
674	C₅H₅	cyclopentadienyl radical	c5h5
675	C₅H₅^-	cylopentadienyl anion	c5h5-
676	C₅H₆	1,3-Cyclopentadiene	c542927
677	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
678	C₅H₆	3-Penten-1-yne, (E)-	c2004695
679	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
680	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
681	C₅H₆	Cyclopropylacetylene	c6746947
682	C₅H₇	1,3-pentadienyl radical	pdyl
683	C₅H₇	cyclopentenyl radical	cpyl
684	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
685	C₅H₈	1,2-Pentadiene	c591957
686	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
687	C₅H₈	1,3-Pentadiene, (E)-	c2004708
688	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
689	C₅H₈	1,4-Pentadiene	c591935
690	C₅H₈	1-pentyne	a1pentyne
691	C₅H₈	2,3-Pentadiene	c591968
692	C₅H₈	Cyclobutane, methylene-	c1120565
693	C₅H₈	Cyclopentene	c142290
694	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
695	C₅H₁₀	1-Butene, 2-methyl-	c563462
696	C₅H₁₀	2-Butene, 2-methyl-	c513359
697	C₅H₁₀	2-Pentene, (E)-	c646048
698	C₅H₁₀	2-Pentene, (Z)-	c627203
699	C₅H₁₀	Cyclopentane	c287923
700	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
701	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
702	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
703	C₅H₁₂	Butane, 2-methyl-	buta2
704	C₅H₁₂	Pentane	pentane
705	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
706	Si(CH₃)₄	tetramethylsilane	tms
707	N₂O₃	Dinitrogen trioxide	n2o3
708	C₃H₂N₂	Malononitrile	c3h2n2
709	C₃H₃N₂	imidazolyl radical	im
710	C₃H₃N₂^-	imidizolyl anion	im-
711	C₂H₃N₃	1H-1,2,4-Triazole	c288880
712	C₄H₄N	pyrrolide radical	c4h4n
713	C₄H₄N^-	pyrrolide anion	c4h4n-
714	C₃H₄N₂	1H-Pyrazole	1hpyraz
715	C₄H₅N	(E)-2-Butenenitrile	c627269
716	C₄H₅N	(Z)-2-Butenenitrile	c1190767
717	C₄H₅N	2H-pyrrole	pyrrole2
718	C₄H₅N	3H-pyrrole	pyrrole3
719	C₄H₅N	Cyclopropanecarbonitrile	c5500210
720	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
721	C₃H₆N₂	3-Aminopropionitrile	c151188
722	C₅H₈	Bicyclo[2.1.0]pentane	c185944
723	C₅H₈	Spiropentane	c157404
724	C₄H₉N	Cyclobutylamine	cbam
725	C₄H₉N	Pyrrolidine	pyrrolidine
726	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
727	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
728	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
729	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
730	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
731	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
732	C₃O₂⁺	Carbon suboxide cation	c3o2+
733	ONONO	Nitrosyl nitrite	onono
734	PO₄^---	phosphate	po4---
735	SO₄^--	sulfate	so4--
736	HOONO₂	peroxy nitric acid	hoono2
737	HSO₄^-	bisulfate anion	hso4-
738	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
739	C₃H₂O₂	Propiolic acid	c3h2o2
740	CHOCOOH	oxo acetic acid	oaa
741	H₂SO₄	Sulfuric acid	h2so4
742	H₂SeO₄	Selenic acid	h2seo4
743	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
744	CH₃NO₃	Methyl nitrate	ch3no3
745	H₃PO₄	Phosphoric Acid	h3po4
746	C₄H₄O⁺	Furan cation	furan+
747	C₄H₄S	Thiophene	furans
748	C₃H₄O₂	β–Propiolactone	beta
749	C₃H₄O₂	2-Propenoic acid	propenoic2
750	C₃H₄O₂	Methyl glyoxal	megly
751	C₃H₄O₂	propanedial	propanedial
752	C₃H₄O₂	propenalol	propenalol
753	HOCHCCHOH	allenediol	aldiol
754	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
755	C₂H₄O₃	trioxolane124	triox
756	HOCH₂COOH	Hydroxyacetic acid	hac
757	CH₂CHCONH₂	Acrylamide	c79061
758	CH₅N₃S	Hydrazinecarbothioamide	c79196
759	H₂NCH₂COOH	Glycine	glycine
760	C₄H₆O	cis-2-butenal	butenal2c
761	C₄H₆O	Cyclobutanone	cbutone
762	C₄H₆O	Furan, 2,3-dihydro-	furan23h
763	C₄H₆O	Furan, 2,5-dihydro-	furan25h
764	CH₂CHOCHCH₂	Vinyl ether	vinylether
765	CHOCHCHCH₃	2-Butenal	butenal2
766	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
767	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
768	C₂H₆N₂O	Urea, methyl-	c598505
769	C₃H₆O₂	1,3-Dioxolane	dioxolane
770	CH₃CH₂COOH	Propanoic Acid	propanoic
771	CH₃COOCH₃	methyl acetate	aame
772	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
773	C₃H₇NO	dimethylformamide	dmf
774	C₃H₇NO	Propanamide	propanam
775	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
776	C₄H₈O	Cyclobutanol	c2919235
777	C₄H₈O	Furan, tetrahydro-	thf
778	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
779	CH₃COCH₂CH₃	2-Butanone	buta2one
780	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
781	CHOCH₂CH₂CH₃	Butanal	butanal
782	C₃H₈O₂	1,3-Propanediol	c504632
783	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
784	C₃H₈O₂	Methane, dimethoxy-	c109875
785	C₃H₈O₂	Propylene glycol	c57556
786	C₃H₈S₂	1,3-Propanedithiol	c109808
787	C₄H₁₀O	1-Butanol	butanol1
788	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
789	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
790	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
791	C₄H₁₀O	Propane, 2-methoxy-	c598538
792	C₄H₁₀O⁺	1-Butanol cation	butanol1+
793	C₂H₅SC₂H₅	Diethyl sulfide	etset
794	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
795	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
796	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
797	FNO₃	Fluorine nitrate	fno3
798	ClONO₂	Chlorine nitrate	clono2
799	TiCl₄	Titanium tetrachloride	ticl4
800	ClO₄^-	perchlorate anion	clo4-
801	BF₄^-	tetrafluoroboron anion	bf4-
802	ClFO₃	Perchloryl fluoride	clfo3
803	SO₂F₂	Sulfuryl fluoride	so2f2
804	SO₂Cl₂	Sulfuryl chloride	so2cl2
805	F₃NO	Nitrogen trifluoride oxide	f3no
806	F₃PO	Phosphoryl fluoride	pf3o
807	Cl₃PO	Phosphoryl chloride	pcl3o
808	CF₄	Carbon tetrafluoride	cf4
809	SiF₄	Silicon tetrafluoride	sif4
810	CFCl₃	Trichloromonofluoromethane	cfcl3
811	CCl₄⁺	Carbon tetrachloride cation	ccl4+
812	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
813	SiCl₄	Silane, tetrachloro-	sicl4
814	CF₃I	trifluoroiodomethane	cf3i
815	CBrCl₃	Methane, bromotrichloro-	cbrcl3
816	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
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	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
836	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
837	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
838	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
839	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
840	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
841	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
842	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
843	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
844	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
845	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
846	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
847	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
848	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
849	C₄H₉F	1-fluorobutane	butaf1
850	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
851	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
852	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
853	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
854	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
855	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
856	C₆H₄	Benzyne	benzyne
857	C₆H₅	phenyl	phenyl
858	C₆H₅^-	phenyl anion	phenyl-
859	C₆H₆	2,4-Hexadiyne	hexadiyne
860	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
861	C₆H₆	Trimethylenecycopropane	tmcp
862	C₆H₆⁺	Benzene cation	c6h6+
863	C₆H₈	(E)-hexa-1,3,5-triene	c821078
864	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
865	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
866	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
867	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
868	C₆H₈	3-Methylenecyclopentene	c930267
869	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
870	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
871	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
872	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
873	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
874	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
875	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
876	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
877	C₆H₁₀	1-Hexyne	hexyne1
878	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
879	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
880	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
881	C₆H₁₀	2-Hexyne	c764352
882	C₆H₁₀	cyclohexene	cyclohexene
883	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
884	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
885	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
886	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
887	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
888	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
889	C₆H₁₂	(E)-2-Hexene	e2hexene
890	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
891	C₆H₁₂	(E)-hex-3-ene	e3hexene
892	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
893	C₆H₁₂	(Z)-hex-2-ene	z2hexene
894	C₆H₁₂	(Z)-hex-3-ene	z3hexene
895	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
896	C₆H₁₂	3-methylenepentane	c760214
897	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
898	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
899	C₆H₁₂	Cyclohexane	cyclohexane
900	C₆H₁₂	Cyclopentane, methyl-	c96377
901	C₆H₁₂	Ethylcyclobutane	c4806615
902	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
903	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
904	C₆H₁₄	Hexane	hexane
905	C₆H₁₄	Pentane, 2-methyl-	penta2
906	C₆H₁₄	Pentane, 3-methyl-	penta3
907	C₄N₂	2-Butynedinitrile	c4n2
908	C₂H₂N₄	sym-tetrazine	ttz
909	C₃H₃N₃	1,3,5-Triazine	triazine135
910	CH₃N₅	5-Aminotetrazole	c4418615
911	C₄H₄N₂	1,3-Diazine	diazine13
912	C₄H₄N₂	Pyrazine	pyrazine
913	C₄H₄N₂	Pyridazine	pyridazine
914	C₄H₄N₂	Succinonitrile	c110612
915	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
916	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
917	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
918	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
919	C₅H₅N	E-2,4-pentadienenitrile	bdcn
920	C₅H₅N	Pyridine	pyridine
921	B₃N₃H₆	borazine	borazine
922	C₆H₆	Fulvene	fulvene
923	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
924	C₅H₇N	(E)-2-Pentenenitrile	c26294984
925	C₅H₇N	(E)-3-Pentenenitrile	c16529661
926	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
927	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
928	C₅H₇N	Cyclobutanecarbonitrile	c4426113
929	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
930	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
931	C₅H₉N	Pentanenitrile	c110598
932	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
933	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
934	C₅H₁₁N	Cyclopentanamine	cypentam
935	C₅H₁₁N	Piperidine	piper
936	C₄H₁₂N₂	1,2-Butanediamine	c4426486
937	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
938	Li₂CO₃	Lithium Carbonate	li2co3
939	Na₂CO₃	Sodium Carbonate	na2co3
940	C₂O₄^--	oxalate anion	c2o4
941	C₂H₃NO₃	Oxamic acid	oxamic
942	C₄H₄O₂	2(5H)-Furanone	furanone
943	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
944	C₂H₄N₂O₂	Oxalamide	oxalamide
945	C₂H₄CO₃	Ethylene carbonate	etco3
946	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
947	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
948	C₄H₅NO	3-Methylisoxazole	isox3m
949	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
950	C₄H₅NS	4-Methylthiazole	c693958
951	C₅H₆O	2-methylfuran	furan2m
952	C₅H₆O	3-Methylfuran	furan3m
953	C₅H₆S	Thiophene, 2-methyl-	c554143
954	C₅H₆S	Thiophene, 3-methyl-	c616444
955	C₄H₆O₂	2,3-Butanedione	c431038
956	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
957	C₄H₆O₂	Crotonic Acid	crot
958	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
959	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
960	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
961	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
962	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
963	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
964	C₄H₆OS	Vinyl sulfoxide	c1115157
965	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
966	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
967	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
968	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
969	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
970	C₄H₇NO	2-Pyrrolidinone	c616455
971	C₄H₇NO	Ethoxyacetonitrile	etoaccn
972	C₄H₇NO	Methacrylamide	c79390
973	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
974	C₃H₇ONO	Propyl nitrite	prono
975	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
976	CH₃CH(NH₂)COOH	Alanine	alanine
977	CH₃NHCH₂COOH	Sarcosine	sarcosine
978	NH₂CH₂CH₂COOH	β–alanine	betaalanine
979	NH₂COOC₂H₅	Urethane	urethane
980	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
981	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
982	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
983	NH₂CONHC₂H₅	Urea, ethyl-	c625525
984	C₄H₈O₂	1,3-Dioxane	dioxan13
985	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
986	C₄H₈O₂	1,4-Dioxane	dioxan14
987	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
988	C₄H₈OS	s-Ethyl thioacetate	c625605
989	C₃H₈O₃	1,2,3-Propanetriol	glycerin
990	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
991	C₄H₉NO	Butanamide	c541355
992	C₄H₉NO	Propanamide, 2-methyl-	c563837
993	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
994	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
995	C₅H₁₀O	2-Pentanone	mpk
996	C₅H₁₀O	Cyclopentanol	c96413
997	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
998	C₅H₁₀O	Pentanal	pal
999	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1000	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1001	C₅H₁₀S	Cyclopentanethiol	c1679078
1002	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1003	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1004	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1005	C₄H₁₀O₂	1,3-Butanediol	budiol13
1006	C₄H₁₀O₂	1,4-Butanediol	budiol14
1007	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1008	C₄H₁₀OS	Diethyl sulfoxide	c70291
1009	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1010	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1011	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1012	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1013	C₅H₁₂O	1-Pentanol	pentanol1
1014	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1015	C₅H₁₂O	2-Pentanol	peol2
1016	C₅H₁₂O	3-Pentanol	pentan3ol
1017	C₅H₁₂O	Butane, 1-methoxy-	meobu
1018	C₅H₁₂O	Propane, 1-ethoxy-	proet
1019	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1020	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1021	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1022	C₅H₁₂S	1-Pentanethiol	c110667
1023	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1024	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1025	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1026	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1027	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1028	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1029	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1030	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1031	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1032	B₂F₄	Diboron tetrafluoride	b2f4
1033	C₂F₄	Tetrafluoroethylene	c2f4
1034	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1035	C₂FCl₃	fluorotrichloroethene	c2fcl3
1036	C₂Cl₄	Tetrachloroethylene	c2cl4
1037	AsF₅	Arsenic pentafluoride	asf5
1038	PCl₅	Phosphorus pentachloride	pcl5
1039	SF₅	Sulfur pentafluoride	sf5
1040	SbCl₅	Antimony pentachloride	sbcl5
1041	BrF₅	bromine pentafluoride	brf5
1042	ClF₅	chlorinepentafluoride	clf5
1043	CF₃CHO	trifluoroacetaldehyde	cf3cho
1044	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1045	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1046	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1047	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1048	CF₃COOH	trifluoroacetic acid	cf3cooh
1049	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1050	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1051	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1052	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1053	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1054	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1055	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1056	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1057	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1058	C₆H₅CH₂	benzyl radical	benzyl
1059	C₆H₅CH₃	toluene	toluene
1060	C₇H₈	cycloheptatriene	cht
1061	C₇H₈	Norbornadiene	norbor
1062	C₇H₈	Quadricyclane	qucy
1063	C₇H₁₂	Norbornane	nor
1064	C₇H₁₄	cycloheptane	c7h14
1065	C₇H₁₆	2-methylhexane	2mhex
1066	C₇H₁₆	3-methylhexane	hex3m
1067	C₇H₁₆	heptane	heptane
1068	C₆H₇N	2-Methylpyridine	mp
1069	C₆H₅NH₂	aniline	aniline
1070	C₆H₁₃N	2-Methylpiperidine	pip2m
1071	C₆H₁₃N	cyclohexanamine	cham
1072	C₆H₁₅N	triethylamine	tea
1073	N₂O₅	Dinitrogen pentoxide	n2o5
1074	C₄H₂O₃	Maleic Anhydride	malan
1075	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1076	C₆H₅O	phenoxy radical	phenoxy
1077	C₅H₅NO	2(1H)-Pyridinone	c72762006
1078	C₅H₅NO	2(3H)-Pyridinone	c9000048
1079	C₅H₅NO	2(5H)-Pyridinone	c9000037
1080	C₅H₅NO	2-Pyridinol	c109104
1081	C₅H₅NO	3(2H)-Pyridinone	c9000004
1082	C₅H₅NO	3(4H)-Pyridinone	c9000026
1083	C₅H₅NO	3(6H)-Pyridinone	c9000015
1084	C₅H₅NO	3-Pyridinol	c109002
1085	C₅H₅NO	4(1H)-Pryidinone	c9000060
1086	C₅H₅NO	4(3H)-Pryidinone	c9000059
1087	C₅H₅NO	4-Pyridinol	c626642
1088	C₆H₅OH	phenol	phenol
1089	C₆H₆O	2,4-Cyclohexadienone	c24599573
1090	C₆H₅SH	Benzenethiol	phsh
1091	HO₂CCHNH₂CH₂OH	Serine	serine
1092	C₄H₈O₂S	Sulfolane	sulfolane
1093	CH(C₂H₃)₃	trivinyl methane	tvm
1094	C₆H₁₀O	cyclohexanone	chexo
1095	C₆H₁₂O	hexanal	c6h12o
1096	C₃H₇OC₃H₇	di-n-propyl ether	propr
1097	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1098	SF₅Cl	sulfur chloropentafluoride	sf5cl
1099	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1100	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1101	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1102	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1103	C₆H₅F	Fluorobenzene	bzf
1104	C₆H₅Cl	chlorobenzene	bzcl
1105	C₆H₅Br	bromobenzene	bzbr
1106	C₈H₆	Calicene	calicene
1107	C₆H₅CCH	phenylacetylene	phac
1108	C₈H₆	benzocyclobutadiene	bcbd
1109	C₈H₆	Pentalene	pentalene
1110	C₆H₅CHCH₂	Styrene	styrene
1111	C₈H₈	cyclooctatetraene	cot
1112	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1113	CH₃C₆H₄CH₃	meta-xylene	mxylene
1114	CH₃C₆H₄CH₃	paraxylene	pxylene
1115	C₈H₁₆	cyclooctane	cyclooct
1116	C₈H₁₈	Octane	c8h18
1117	C₆H₅CN	phenyl cyanide	phcn
1118	C₆H₁₂N₂	Triethylenediamine	ted
1119	C₄O₄^--	squarate dianion	c4o4--
1120	S₈	Octasulfur	s8
1121	C₆H₄O₂	parabenzoquinone	pbq
1122	C₄H₄N₂O₂	Uracil	uracil
1123	C₆H₅OCH₃	Anisole	anisole
1124	C₆H₁₂O₂	Methyl pivalate	c598981
1125	C₆H₁₂O₂	Hexanoic acid	hexa
1126	C₄F₄	tetrafluorcyclobutadiene	c4f4
1127	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1128	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1129	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1130	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1131	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1132	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1133	C₂F₆	hexafluoroethane	c2f6
1134	IF₇	Iodine heptafluoride	if7
1135	C₆H₄F₂	metadifluorobenzene	mdfb
1136	C₆H₄F₂	orthodifluorobenzene	odfb
1137	C₉H₈	Indene	indene
1138	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1139	C₉H₁₂	n-propyl benzene	prbz
1140	C(CN)₄	tetracyanomethane	c5n4
1141	C₅H₄N₄	purine	purine
1142	C₈H₇N	Indole	indole
1143	C₆H₅NO₂	Nitrobenzene	c6h5no2
1144	C₆H₅COOH	benzoic acid	benzo
1145	CH₃COC₆H₅	acetophenone	acph
1146	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1147	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1148	C₁₀H₁₆	adamantane	adamantane
1149	C₆N₄	Tetracyanoethylene	tcne
1150	C₆N₄^-	tetracyanoethylene anion	tcne-
1151	C₄F₆	perfluorobutadiene	c4f6
1152	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1153	C₃F₈	perfluoropropane	c3f8
1154	Fe(CO)₅	Iron pentacarbonyl	ipc
1155	Fe(C₅H₅)₂	ferrocene	fecp2
1156	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1157	C₁₂H₈	Acenaphthylene	acenaph
1158	C₁₂H₁₀	biphenyl	biphenyl
1159	C₁₂H₁₀	Heptalene	heptalene
1160	C₆F₆	hexafluorobenzene	c6f6
1161	C₁₄H₁₀	Anthracene	anth
1162	C₁₄H₁₀	Phenanthrene	phenanthrene
1163	C₁₂H₁₀N₂	azobenzene	azobenzene
1164	C₁₆H₁₀	Pyrene	pyrene
1165	C₁₈H₁₂	Tetracene	tetracene
1166	C₂₄H₁₂	Coronene	coronene

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