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

List of which calculations are completed at B2PLYP /6-31+G**

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	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li	Lithium atom	²S	K_h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH	Lithium Hydride	¹Σ	C_∞v
14	LiH⁺	lithium hydride cation	²Σ	C_∞v
15	KH	Potassium hydride	¹Σ	C_∞v
16	Be	Beryllium atom	¹S	K_h
17	Mg	Magnesium atom	¹S	K_h
18	Ca	Calcium atom	¹S	K_h
19	Zn	Zinc atom	¹S	K_h
20	BeH	beryllium monohydride	²Σ	C_∞v
21	MgH	magnesium monohydride	²Σ	C_∞v
22	TiH	Titanium monohydride	⁴Φ	C_∞v
23	ZnH⁺	Zinc, protonated
24	BeH₂⁺	Beryllium dihydride cation
25	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
26	B	Boron atom	²P	K_h
27	Al	Aluminum atom	²P	K_h
28	Al^-	Aluminum atom anion	³P	K_h
29	Al⁺	Aluminum atom cation	¹S	K_h
30	Sc	Scandium atom	²D	K_h
31	Sc⁺	Scandium cation	³D	K_h
32	Ga	Gallium atom	²P
33	Ga^-	Gallium atom anion	³P	O_h
34	Ga⁺	Gallium atom cation	¹S
35	BH	Boron monohydride	¹Σ	C_∞v
36	BH	Boron monohydride	³Π	C_∞v
37	ScH	Scandium monohydride	¹Σ	C_∞v
38	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
39	GaH	Gallium monohydride	¹Σ	C_∞v
40	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
41	BH₂	boron dihydride	²A₁	C_2v
42	AlH₂	aluminum dihydride	²A₁	C_2v
43	BH₃⁺	boron trihydride cation	²B₂	C_2v
44	BH₃⁺	boron trihydride cation		C_2v
45	AlH₃	aluminum trihydride	¹A₁^'	D_3h
46	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
47	AlH₃^-	aluminum trihydride anion		C_3v
48	ScH₃	Scandium trihydride	¹A₁^'	D_3h
49	ScH₃	Scandium trihydride	¹A₁	C_3v
50	BH₄	borohydride	²B₂	C_2v
51	BH₄^-	borohydride anion	¹A₁	T_d
52	C	Carbon atom	³P₀	K_h
53	C^-	Carbon atom anion	²D	K_h
54	Si	Silicon atom	³P	K_h
55	Si	Silicon atom	¹S	K_h
56	Si^-	Silicon atom anion	⁴S	K_h
57	Ge	Germanium atom	³P	K_h
58	Ge^-	Germanium anion	⁴S	K_h
59	Ge⁺	Germanium cation	²P	K_h
60	CH	Methylidyne	²Π_1/2	C_∞v
61	SiH	Silylidyne	²Π	C_∞v
62	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
63	GeH	germylidene	²Π	C_∞v
64	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
65	CH₂	Methylene	³B₁	C_2v
66	CH₂	Methylene	³Σ_G	D_∞h
67	CH₂	Methylene	¹A₁	C_2v
68	CH₂^-	methylene anion	²B₁	C_2v
69	CH₂⁺	methylene cation	²A₁	C_2v
70	CH₂⁺	methylene cation	²Π	D_∞h
71	GeH₂	germylene	¹A₁	C_2v
72	CH₃	Methyl radical	²A₁	D_3h
73	CH₃^-	methyl anion	¹A₁	C_3v
74	CH₃⁺	methyl cation	¹A₁^'	D_3h
75	SiH₃	Silyl radical	²A₁	C_3v
76	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
77	GeH₃	Germyl radical	²A₁	C_3v
78	GeH₃⁺	germyl cation	¹A₁^'	D_3h
79	CH₄	Methane	¹A₁	T_d
80	CH₄^-	Methane anion	²A₁	T_d
81	CH₄^-	Methane anion	²A₁	C_3v
82	SiH₂D₂	silane-d2
83	SiH₄	Silane	¹A₁	T_d
84	GeH₄	Germane	¹A₁	T_d
85	SiH₅⁺	Silane, protonated
86	N	Nitrogen atom	⁴S	K_h
87	P	Phosphorus atom	⁴S	K_h
88	V	Vanadium atom	⁴F	K_h
89	V⁺	Vanadium atom cation	⁵D	K_h
90	As	Arsenic atomic	⁴S	K_h
91	As^-	Arsenic anion	³P	K_h
92	As⁺	Arsenic cation	³P	K_h
93	NH	Imidogen	³Σ^-	C_∞v
94	PH	phosphorus monohydride	³Σ^-	C_∞v
95	AsH	Arsenic monohydride	³Σ	C_∞v
96	ND₂	Amidogen-d2	²B₁	C_2v
97	NH₂	Amino radical	²B₁	C_2v
98	NH₂⁺	Amino cation	³B₁	C_2v
99	NH₂⁺	Amino cation	¹A₁	C_2v
100	NH₃	Ammonia	¹A₁	C_3v
101	NH₃^-	Ammonia anion	²A₁	C_3v
102	NH₃⁺	ammonia cation	²A₂^"	D_3h
103	PH₃	Phosphine	¹A₁	C_3v
104	PH₃⁺	Phosphine cation	²A₁	C_3v
105	AsH₃	Arsine	¹A₁	C_3v
106	AsH₃⁺	Arsine cation	²A₁	C_3v
107	AsH₄⁺	Arsonium
108	NH₄	Ammonium radical
109	NH₄⁺	ammonium cation	¹A₁	T_d
110	PH₄	Phosphoranyl radical
111	PH₄⁺	phosphonium cation
112	O	Oxygen atom	³S	K_h
113	S	Sulfur atom	³P	K_h
114	S	Sulfur atom
115	S^-	Sulfur atom anion	²P	K_h
116	S⁺	Sulfur atom cation	⁴S	K_h
117	Se	Selenium atom	³P	K_h
118	Se^-	Selenium atom anion	²P	K_h
119	Se⁺	Selenium atom cation	⁴S	K_h
120	OH	Hydroxyl radical	²Π	C_∞v
121	OH^-	hydroxide anion	¹Σ	C_∞v
122	OH⁺	hydoxyl cation	³Σ	C_∞v
123	HS	Mercapto radical	²Π	C_∞v
124	HS^-	mercapto anion	¹Σ	C_∞v
125	HS⁺	sulfur monohydride cation	³Σ	C_∞v
126	CrH	Chromium hydride	⁶Σ	C_∞v
127	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
128	HSe	Selenium monohydride	²Π	C_∞v
129	HSe^-	selenium monohydride anion	¹Σ	C_∞v
130	HSe⁺	selenium monohydride cation	³Σ	C_∞v
131	H₂O	Water	¹A₁	C_2v
132	H₂O^-	water anion	²A₁	C_2v
133	H₂O^-	water anion	²A^'	C_s
134	H₂O⁺	water cation	²B₁	C_2v
135	HDO	Water-d1	¹A₁	C_2v
136	H₂S	Hydrogen sulfide	¹A₁	C_2v
137	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
138	H₂Se	Hydrogen selenide	¹A₁	C_2v
139	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
140	H₃O⁺	hydronium cation	¹A₁	C_3v
141	H₃S⁺	Sulfonium cation	¹A₁	C_3v
142	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
143	F	Fluorine atom	²P	K_h
144	F^-	Fluorine atom anion	¹S	K_h
145	F⁺	Fluorine atom cation	³S	K_h
146	F⁺	Fluorine atom cation	¹D	K_h
147	Cl	Chlorine atom	²P	K_h
148	Cl^-	Chlorine atom anion	¹S	K_h
149	Cl⁺	Chlorine atom cation	³P	K_h
150	Cl⁺	Chlorine atom cation	¹D	K_h
151	Br	Bromine atom	²P	K_h
152	Br^-	Bromine atom anion	¹S	K_h
153	Br⁺	Bromine atom cation	³P	K_h
154	HF	Hydrogen fluoride	¹Σ	C_∞v
155	HF^-	hydrogen fluoride anion	²Σ	C_∞v
156	HF⁺	hydrogen fluoride cation	²Π	C_∞v
157	HCl	Hydrogen chloride	¹Σ	C_∞v
158	HCl^-	hydrogen chloride anion	²Σ	C_∞v
159	HCl⁺	hydrogen chloride cation	²Π	C_∞v
160	HBr	hydrogen bromide	¹Σ	C_∞v
161	HBr^-	hydrogen bromide anion	²Σ	C_∞v
162	HBr⁺	hydrogen bromide cation	²Π	C_∞v
163	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
164	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
165	Ne	Neon atom	¹S	K_h
166	Ne	Neon atom
167	Kr	Krypton atom	¹S	K_h
168	Kr⁺	Krypton cation	²P	K_h
169	HeLi⁺	Helium Lithium cation
170	NeH	neon hydrogen	²Σ	C_∞v
171	ArH⁺	Argon hydride cation	¹Σ	C_∞v
172	KrH⁺	Protonated Krypton	¹Σ	C_∞v
173	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
174	NaLi	lithium sodium	¹Σ	C_∞v
175	Na₂	Sodium diatomic	¹Σ_g	D_∞h
176	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
177	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
178	NaK⁺	Sodium Potassium diatomic cation		1
179	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
180	BeMg	Beryllium Magnesium	¹Σ	C_∞v
181	LiB	Lithium boride	³Π	C_∞v
182	LiAl	Lithium Aluminum
183	NaAl	Sodium aluminum	¹Σ	C_∞v
184	BeB	Beryllium monoboride	²Π	C_∞v
185	B₂	Boron diatomic	³Σ_g	D_∞h
186	B₂	Boron diatomic	¹Σ_g	D_∞h
187	B₂	Boron diatomic	⁵Σ_u	D_∞h
188	B₂⁺	Boron diatomic cation	²Π	D_∞h
189	BAl	Boron Aluminum	³Σ	C_∞v
190	BGa	Boron Gallium	³Σ	C_∞v
191	AlGa	Aluminum Gallium	³Σ	C_∞v
192	AlGa	Aluminum Gallium	¹Σ	C_∞v
193	Ga₂	Gallium diatomic	³P_iu
194	HBBH	Diborane(2)	³Σ_G	D_∞h
195	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
196	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
197	B₂H₆	Diborane	¹A_g	D_2h
198	B₂H₆⁺	Diborane cation
199	Al₂H₆	dialane	¹A_G	D_2h
200	Ga₂H₆	digallane	¹A_G	D_2h
201	BeC	Beryllium Carbide	³Σ^-	C_∞v
202	BeC	Beryllium Carbide
203	CaC	Calcium monocarbide
204	AlC	Aluminum carbide	⁴Σ	C_∞v
205	BSi	Boron silicide	⁴Σ	C_∞v
206	BSi	Boron silicide	²Σ	C_∞v
207	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
208	C₂	Carbon diatomic	³Π_u	D_∞h
209	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
210	SiC	silicon monocarbide	³Σ	C_∞v
211	SiC	silicon monocarbide	¹Σ	C_∞v
212	GeC	Germanium monocarbide	¹Σ	C_∞v
213	SiGe	Silicon Germanium
214	C₂H	Ethynyl radical	²Σ	C_∞v
215	C₂H^-	Ethynyl anion	¹Σ	C_∞v
216	C₂H₂	Acetylene	¹Σ_g	D_∞h
217	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
218	C₂H₂⁺	acetylene cation
219	H₂CC^-	vinylidene anion
220	HCCH^-	acetylene anion
221	HCCH^-	acetylene anion
222	Si₂H₂	disilyne
223	Si₂H₂	disilyne
224	Si₂H₂	disilyne
225	Si₂H₂	disilyne
226	CH₃Li	methyl lithium	¹A₁	C_3v
227	CH₂BH	methyleneborane	¹A₁	C_2v
228	C₂H₃	vinyl	²A^'	C_s
229	C₂H₃^-	vinyl anion	¹A^'	C_s
230	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
231	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
232	C₂H₄	Ethylene	¹A_g	D_2h
233	C₂H₄^-	Ethylene anion	²A_g	C_2h
234	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
235	C₂H₄⁺	Ethylene cation	²B₃	D₂
236	Si₂H₄	Disilene
237	Si₂H₄	Disilene
238	Si₂H₄	Disilene
239	CH₃BH₂	methylborane	¹A^'	C_s
240	C₂H₅	Ethyl radical	²A^'	C_s
241	C₂H₅^-	Ethyl anion	¹A^'	C_s
242	C₂H₆	Ethane	¹A_1g	D_3d
243	C₂H₆⁺	ethane cation	²A_g	C_i
244	Si₂H₆	disilane	¹E_u	D_3d
245	LiN	Lithium Nitride	³Σ	C_∞v
246	LiP	Lithium monophosphide
247	LiP	Lithium monophosphide
248	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
249	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
250	MgN	Magnesium Nitride
251	MgN	Magnesium Nitride
252	BP	Boron monophosphide	³Π	C_∞v
253	BP	Boron monophosphide	¹Σ	C_∞v
254	AlP	Aluminum monophosphide	³Σ	C_∞v
255	AlP	Aluminum monophosphide	³Π	C_∞v
256	AlP	Aluminum monophosphide	¹Σ	C_∞v
257	GaP	Gallium monophosphide	³Σ	C_∞v
258	GaP	Gallium monophosphide	¹Σ	C_∞v
259	GaAs	Gallium arsenide	³Π
260	GaAs	Gallium arsenide	¹Σ
261	BN	boron nitride	³Π	C_∞v
262	BN	boron nitride	¹Σ	C_∞v
263	AlN	Aluminum nitride	³Π_i	C_∞v
264	CN	Cyano radical	²Σ	C_∞v
265	CN^-	cyanide anion	¹Σ	C_∞v
266	SiP	Silicon monophosphide	²Π	C_∞v
267	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
268	N₂	Nitrogen diatomic
269	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
270	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
271	PN	Phosphorus mononitride	¹Σ	C_∞v
272	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
273	HCN	Hydrogen cyanide	¹Σ	C_∞v
274	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
275	HNC⁺	hydrogen isocyanide cation
276	HCP⁺	Phosphaethyne cation
277	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
278	LiNH₂	lithium amide
279	HBNH	Boranimine	¹Σ	C_∞v
280	H₂NN	Isodiazene
281	N₂H₂	(E)-diazene	¹A_g	C_2h
282	N₂H₂	(Z)-Diazene	¹A₁	C_2v
283	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
284	CH₂NH	Methanimine	¹A^'	C_s
285	CH₂NH⁺	Methanimine cation
286	CHNH₂	aminomethylene
287	CHNH₂⁺	Aminocarbene cation
288	CH₂PH	Phosphaethene	¹A^'	C_s
289	BH₂NH₂	Boranamine
290	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
291	N₂H₄	Hydrazine	¹A	C₂
292	N₂H₄⁺	hydrazine cation	²A_G	C_2h
293	CH₃NH₂	methyl amine	¹A^'	C_s
294	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
295	SiH₃NH₂	Silane, amino
296	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
297	BH₃PH₃	borane phosphine
298	BH₃NH₃	borane ammonia	¹A₁	C_3v
299	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
300	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
301	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
302	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
303	N₂H₇⁺	ammonia ammonium dimer
304	LiO	lithium oxide	²Σ	C_∞v
305	LiS	Lithium monosulfide	²Π	C_∞v
306	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
307	NaO	sodium monoxide	²Σ	C_∞v
308	KO	Potassium monoxide	²Σ	C_∞v
309	KO⁺	Potassium monoxide cation	³Σ	C_∞v
310	NaS	Sodium sulfide	²Π	C_∞v
311	LiSe	Lithium monoselenide
312	CaO	Calcium monoxide	¹Σ	C_∞v
313	CaS	Calcium sulfide	¹Σ	C_∞v
314	BO	boron monoxide	²Σ	C_∞v
315	AlO	Aluminum monoxide	²Σ	C_∞v
316	BS	boron sulfide	²Σ	C_∞v
317	AlS	Aluminum sulfide	²Σ	C_∞v
318	ScO	Scandium monoxide	²Σ	C_∞v
319	GaO	Gallium monoxide	²Σ	C_∞v
320	GaS	Gallium monosulfide
321	CO	Carbon monoxide	¹Σ	C_∞v
322	CO^-	carbon monoxide anion	²Π	C_∞v
323	CO⁺	carbon monoxide cation	²Σ	C_∞v
324	SiO	Silicon monoxide	¹Σ	C_∞v
325	SiS	silicon monosulfide	¹Σ	C_∞v
326	TiO	Titanium monoxide	³Δ	C_∞v
327	CSe	Carbon monoselenide	¹Σ	C_∞v
328	GeO	Germanium monoxide	¹Σ	C_∞v
329	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
330	GeS	Germanium monosulfide	¹Σ	C_∞v
331	SiSe	Silicon Monoselenide
332	SiSe⁺	Silicon Monoselenide cation
333	GeSe	Germanium monoselenide
334	NO	Nitric oxide	²Π	C_∞v
335	NO^-	nitric oxide anion	³Σ	C_∞v
336	NO⁺	nitric oxide cation	¹Σ	C_∞v
337	NS	Mononitrogen monosulfide	²Π	C_∞v
338	PO	Phosphorus monoxide	²Π	C_∞v
339	PS	phosphorus sulfide	²Σ	C_∞v
340	VO	Vanadium monoxide	⁴Σ^-
341	NSe	Nitrogen monoselenide	²Π	C_∞v
342	AsS	Arsenic monosulfide	²Π	C_∞v
343	PSe	Phosphorus monoselenide	²Π	C_∞v
344	AsSe	Arsenic monoselenide	²Π	C_∞v
345	O₂	Oxygen diatomic	³Σ_g	D_∞h
346	O₂^-	oxygen diatomic anion	²Π	D_∞h
347	O₂^--	dioxygen dianion
348	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
349	SO	Sulfur monoxide	³Σ	C_∞v
350	SO	Sulfur monoxide	¹Σ	C_∞v
351	SO⁺	sulfur monoxide cation	²Π	C_∞v
352	S₂	Sulfur diatomic	³Σ_g	D_∞h
353	SeO	Selenium monoxide	³Σ	C_∞v
354	Se₂	Selenium diatomic	³Σ_g	D_∞h
355	LiOH	lithium hydroxide	¹Σ	C_∞v
356	KOH	Potassium hydroxide	¹Σ	C_∞v
357	BeOH	beryllium monohydroxide	²A^'	C_s
358	BeOH	beryllium monohydroxide	²Σ	C_∞v
359	MgOH	magnesium hydroxide	²A^'	C_s
360	HBO	Boron hydride oxide	¹Σ	C_∞v
361	HBS	hydrogen boron sulfide	¹Σ	C_∞v
362	COH	Hydroxymethylidyne
363	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
364	HCO	Formyl radical	²A^'	C_s
365	HCO^-	formyl anion	¹A^'	C_s
366	HCO⁺	Formyl cation	¹Σ	C_∞v
367	HNO	Nitrosyl hydride	¹A^'	C_s
368	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
369	NOH	Hydroxyimidogen	³A^"	C_s
370	NOH⁺	O-protonated nitric oxide	²A^'	C_s
371	HO₂	Hydroperoxy radical	²A^"	C_s
372	HO₂⁺	Hydroperoxy cation	³A^"	C_s
373	HSO⁺	Sulfur Monoxide, S-protonated
374	SOH	Sulfur Hydroxide
375	SOH⁺	Sulfur Monoxide, protonated
376	H₂CO	Formaldehyde	¹A₁	C_2v
377	H₂CO^-	formaldehyde anion	²A^'	C_s
378	H₂CO^-	formaldehyde anion
379	H₂CO⁺	formaldehyde cation	²B₂	C_2v
380	H₂CS	Thioformaldehyde	¹A₁	C_2v
381	H₂CS^-	thioformaldehyde anion
382	H₂CS^-	thioformaldehyde anion
383	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
384	H₂CSe	Selenoformaldehyde
385	H₂NO	nitroxide	²B₁	C_2v
386	H₂NO	nitroxide	²A^'	C_s
387	H₂O₂	Hydrogen peroxide	¹A	C₂
388	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
389	H₂OO	water oxide
390	HOSH	hydrogen thioperoxide
391	H₂S₂	Disulfane	¹A	C₂
392	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
393	H₂Se₂	hydrogen diselenide
394	CH₂OH	Hydroxymethyl radical	²A	C₁
395	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
396	CH₃O^-	methoxy anion	¹A₁	C_3v
397	CH₃O⁺	Methoxy cation	³A₁	C_3v
398	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
399	NH₂OH	hydroxylamine	¹A^'	C_s
400	NH₂OH⁺	Hydroxylamine cation
401	NH₂SH	Thiohydroxylamine
402	NH₂SH	Thiohydroxylamine
403	NH₃S	sulfidoazane
404	CH₃OH	Methyl alcohol	¹A^'	C_s
405	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
406	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
407	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
408	CH₃SH	Methanethiol	¹A^'	C_s
409	CH₃SH⁺	Methanethiol cation	²A^"	C_s
410	SiH₃OH	silanol
411	NH₂OH₂⁺	protonated hydroxylamine
412	NH₃OH⁺	N-protonated hydroxylamine
413	H₂OH₂O	water dimer	¹A^'	C_s
414	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
415	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
416	LiF	lithium fluoride	¹Σ	C_∞v
417	LiCl	lithium chloride	¹Σ	C_∞v
418	NaF	sodium fluoride	¹Σ	C_∞v
419	NaF⁺	sodium fluoride cation	²Σ	C_∞v
420	NaCl	Sodium Chloride	¹Σ	C_∞v
421	LiBr	Lithium Bromide	¹Σ	C_∞v
422	LiF⁺	lithium fluoride cation	²Π	C_∞v
423	BeF	Beryllium monofluoride	²Σ	C_∞v
424	BeCl	beryllium monochloride	²Σ	C_∞v
425	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
426	TiCl	Titanium Monochloride	⁴Σ	C_∞v
427	ZnF	Zinc monofluoride	²Σ	C_∞v
428	CaBr	Calcium monobromide
429	BF	Boron monofluoride	¹Σ	C_∞v
430	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
431	AlCl	Aluminum monochloride	¹Σ	C_∞v
432	ScF	Scandium monofluoride	¹Σ	C_∞v
433	GaF	Gallium monofluoride	¹Σ	C_∞v
434	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
435	AlBr	Aluminum monobromide
436	GaCl	Gallium monochloride	¹Σ_G	C_∞v
437	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
438	GaBr	Gallium monobromide
439	CF	Fluoromethylidyne	²Π	C_∞v
440	CCl	carbon monochloride	²Π	C_∞v
441	SiF	silicon monofluoride	²Π	C_∞v
442	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
443	SiCl	Clorosilylidyne	²Π	C_∞v
444	CBr	Carbon monobromide	²Π	C_∞v
445	GeF	Germanium monofluoride	²Π	C_∞v
446	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
447	GeCl	Germanium monochloride	²Π	C_∞v
448	GeCl⁺	Germanium monochloride cation
449	SiBr	Silicon monobromide	²Π	C_∞v
450	SiBr⁺	Silicon monobromide cation
451	NF	nitrogen fluoride	³Σ	C_∞v
452	NCl	nitrogen monochloride	³Σ	C_∞v
453	AsF	Arsenic monofluoride	³Σ	C_∞v
454	AsCl	Arsenic monochloride	³Σ	C_∞v
455	PBr	Phosphorus monobromide
456	FO	Oxygen monofluoride	²Π	C_∞v
457	ClO	Monochlorine monoxide	²Π	C_∞v
458	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
459	SF	Monosulfur monofluoride	²Π	C_∞v
460	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
461	SCl	sulfur monochloride	²Π	C_∞v
462	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
463	BrO	Bromine monoxide	²Π	C_∞v
464	BrO⁺	Bromine monoxide cation
465	SeF	Selenium monofluoride	²Π	C_∞v
466	SBr	Sulfur monobromide radical
467	SBr⁺	Sulfur monobromide cation
468	SeCl	Selenium monochloride	²Π	C_∞v
469	SeBr	Selenium monobromide
470	BrCl	Bromine monochloride	¹Σ	C_∞v
471	F₂	Fluorine diatomic	¹Σ_g	D_∞h
472	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
473	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
474	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
475	ClF⁺	clorine monofluoride cation	²Π	C_∞v
476	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
477	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
478	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
479	BrF	Bromine monofluoride	¹Σ	C_∞v
480	Br₂	Bromine diatomic	¹Σ_g	D_∞h
481	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
482	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
483	HCF	Fluoromethylene	¹A^'	C_s
484	HCF	Fluoromethylene	³A^"	C_s
485	HSiF	fluorosilylene
486	HSiCl	Chlorosilylene
487	HSiBr	monobromosilylene
488	HOF	Hypofluorous acid	¹A^'	C_s
489	HOCl	hypochlorous acid	¹A^'	C_s
490	HOCl⁺	hypochlorous acid cation
491	HOBr	Hypobromous acid	¹A^'	C_s
492	F₂H⁺	Fluorine, protonated	¹A^'	C_s
493	ClFH⁺	Chlorine fluoride, F-protonated
494	FClH⁺	Chlorine fluoride, Cl-protonated
495	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
496	CH₂Br	bromomethyl radical
497	CH₂F	fluoromethyl radical	²A	C_s
498	CH₂F⁺	fluoromethyl cation
499	CH₂Cl⁺	chloromethyl cation
500	CH₂Cl	chloromethyl radical	²A^'	C_s
501	CH₂Cl	chloromethyl radical	²B₁	C_2v
502	NH₂Cl	chloramine	¹A^'	C_s
503	CH₃F⁺	methyl fluoride cation
504	CD₃F	methylfluoride-d3	¹A₁	C_3v
505	CH₃F	Methyl fluoride	¹A₁	C_3v
506	CH₃Cl	Methyl chloride	¹A₁	C_3v
507	CH₃Cl⁺	Methyl chloride cation
508	SiH₃F	monofluorosilane	¹A₁	C_3v
509	SiH₃Cl	chlorosilane	¹A₁	C₁
510	CH₃Br	methyl bromide	¹A₁	C_3v
511	GeH₃F	monofluorogermane
512	GeH₃Cl	monochlorogermane
513	SiH₃Br	bromosilane	¹A₁	C_3v
514	NH₃Cl⁺	protonated monochloroammonia
515	CH₃ClH⁺	methyl chloride, protonated
516	NH₄Cl	Ammonium chloride
517	LiNe⁺	Lithium Neon cation
518	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
519	Ar₂	Argon diatomic	¹S_g	D_∞h
520	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
521	Li₃	Lithium trimer	²B₂	C_2v
522	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
523	C₃	carbon trimer	¹Σ_g	D_∞h
524	C₃	carbon trimer	¹A₁	C_2v
525	SiC₂	Silicon dicarbide
526	C₃H₃	cyclopropenyl radical	²A^'	C_s
527	C₃H₃	Propargyl radical	²B₁	C_s
528	C₃H₄	cyclopropene	¹A₁	C_2v
529	CH₂CCH₂	allene	¹A₁	D_2d
530	CH₃CCH	propyne	¹A^'	C_3v
531	C₃H₅	Allyl radical	²A₂	C_2v
532	C₃H₆	Cyclopropane	¹A₁^'	D_3h
533	CH₂CHCH₃	Propene	¹A^'	C_s
534	C₃H₇	n-Propyl radical	²A^"	C₁
535	C₃H₇⁺	cyclopropane, protonated
536	CH₃CHCH₃	Isopropyl radical	²A	C₂
537	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
538	C₃H₈	Propane	¹A₁	C_2v
539	Si₃H₈	trisilane
540	LiCN	lithium cyanide	¹Σ	C*V LiCN
541	LiCN	lithium cyanide	¹A^'	C_s
542	LiCN	lithium cyanide	¹Σ	C*V LiNC
543	NaCN	Sodium Cyanide	¹Σ	C_∞v
544	NaCN	Sodium Cyanide	¹A	C_s
545	NaCN	Sodium Cyanide	¹Σ	C_∞v
546	KCN	Potassium cyanide	¹Σ	C_∞v
547	KCN	Potassium cyanide	¹Σ	C_∞v
548	KCN	Potassium cyanide	¹A^'	C_s
549	ZnCN	Zinc monocyanide	²Σ	C_∞v
550	ZnNC	Zinc isocyanide	²Σ	C_∞v
551	AlCN	Aluminum monocyanide
552	AlNC	Aluminum isocyanide
553	CNN	Diazocarbene
554	N₃	azide radical	²Π_g	D_∞h
555	N₃⁺	azide cation	³Σ_g	D_∞h
556	N₃⁺	azide cation	³Σ	C_∞v
557	HCCN	cyanomethylene	³A^"	C_s
558	HCCN	cyanomethylene	³Σ	C_∞v
559	HCCN	cyanomethylene
560	HN₃	hydrogen azide	¹A^'	C_s
561	HN₃⁺	Hydrazoic acid cation
562	HNCNH	diiminomethane	¹A	C₂
563	NH₂CN	cyanamide	¹A₁	C_2v
564	HNNNH⁺	1,2-Triazadienium
565	NH₂NN⁺	hydrazoic acid, protonated
566	CH₃CN	Acetonitrile	¹A₁	C_3v
567	CH₃CN^-	acetonitrile anion	²E	C_3v
568	CH₃CN^-	acetonitrile anion	²A^'	C_s
569	CHNCH₂	2H-Azirine
570	CHNHCH	1H-Azirine
571	H₂CCNH	Ethenimine
572	H₂CNCH	methyleneaminomethylene
573	HCCNH₂	Ethynamine
574	HCNCH₂⁺	2H-Azirine cation
575	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
576	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
577	NH₂CNH⁺	cyanamide, cn protonated
578	NH₃CN⁺	cyanamide, amine protonated
579	CH₂CHNH	vinylazine	²A^"	CS cis
580	CH₂CHNH	vinylazine	²A^"	CS trans
581	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
582	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
583	CH₃CH₂NH₂	Ethylamine
584	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
585	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
586	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
587	Li₂O	dilithium oxide	¹Σ_g	D_∞h
588	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
589	Li₂S	dilithium sulfide	¹A₁	C_2v
590	Na₂O	disodium monoxide	¹Σ_g	Linear
591	Na₂O	disodium monoxide	¹A₁	C_2v
592	Na₂S	Sodium sulfide
593	Na₂S	Sodium sulfide
594	LiO₂	Lithium dioxide
595	NaO₂	Sodium superoxide
596	CCO	Dicarbon monoxide	³Σ	C_∞v
597	CCO	Dicarbon monoxide	¹Π	C_∞v
598	NCO	isocyanato radical	²Π	C_∞v
599	BO₂	Boron dioxide	²A^'	D_∞h
600	N₂O	Nitrous oxide	¹Σ	C_∞v
601	N₂O^-	Nitrous oxide anion	²A^'	C_s
602	CO₂	Carbon dioxide	¹Σ_g	D_∞h
603	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
604	OCS	Carbonyl sulfide	¹Σ	C_∞v
605	CS₂	Carbon disulfide	¹Σ_g	D_∞h
606	CS₂^-	Carbon disulfide anion	²A₁	C_2v
607	TiO₂	Titanium dioxide	¹A₁	C_2v
608	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
609	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
610	OCSe	Carbonyl selenide	¹Σ	C_∞v
611	SCSe	Carbon sulfide selenide
612	CSe₂	Carbon diselenide	¹A₁	D_∞h
613	NO₂	Nitrogen dioxide	²A₁	C_2v
614	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
615	NSO	sulfinyl amidogen
616	SNO	Nitrogen oxide sulfide
617	O₃	Ozone	¹A₁	C_s
618	SO₂	Sulfur dioxide	¹A₁	C_2v
619	SSO	Disulfur monoxide	¹A^'	C_s
620	S₃	Sulfur trimer	¹A₁	C_2v
621	S₃	Sulfur trimer
622	S₃⁺	Sulfur trimer cation	²B₂	C_2v
623	SeO₂	Selenium dioxide	¹A₁	C_2v
624	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
625	HCCO	ketenyl radical	²Π	C_∞v
626	HCCO	ketenyl radical	²A^"	C_s
627	HCNO	fulminic acid	¹Σ	C_∞v
628	HCNO	fulminic acid	¹A^'	C_s
629	HNCS	Isothiocyanic acid
630	HSCN	thiocyanic acid	¹A^'	C_s
631	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
632	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
633	HOCO	Hydrocarboxyl radical	¹A^'	cis
634	HOCO	Hydrocarboxyl radical	¹A^'	trans
635	O₃H⁺	protonated ozone	¹A^'	C_s
636	O₃H⁺	protonated ozone
637	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
638	C₂H₂O	Oxirene	¹A₁	C_2v
639	CH₂CO	Ketene	¹A₁	C_2v
640	CH₂CS	Thioketene
641	Be(OH)₂	Beryllium hydroxide
642	Be(OH)₂	Beryllium hydroxide
643	NH₂NO	Nitrosamide	¹A	C₁
644	H₂COO	Dioxymethyl radical	²A^'	C_s
645	H₂COO⁺	dioxymethyl cation	²A^'	C_s
646	HCOOH	Formic acid	¹A^'	C_s
647	HCOOH	Formic acid
648	HSSSH	trisulfane	¹A^'	C_s
649	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
650	BH₃CO	Borane carbonyl	¹A₁	C_3v
651	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
652	CH₂COH⁺	ketene, protonated
653	CH₃CO	Acetyl radical	²A^'	C_s
654	CH₂NOH	formaldoxime	¹A^'	C_s
655	CH₃NO	nitrosomethane	¹A^'	C_s
656	CHONH₂	formamide	¹A^'	Planar
657	CHONH₂	formamide	¹A	Non-Planar
658	CNOH₃	1,2-oxaziridine	¹A	C₁
659	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
660	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
661	CHSNH₂	thioformamide
662	NHCHSH	Methanimidothioic acid
663	CH₃OO	methylperoxy radical	²A^"	C_s
664	C₂H₄O	Ethylene oxide	¹A₁	C_2v
665	C₂H₄O⁺	ethylene oxide cation
666	CH₃CHO	Acetaldehyde	¹A^'	C_s
667	CH₃CHO⁺	acetaldehyde cation
668	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
669	C₂H₄S	Thiirane	¹A₁	C_2v
670	CH₂CHSH	Ethenethiol
671	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
672	NH₂CHOH⁺	Formamide, O-protonated
673	CH₃SSH	Hydrogen methyl disulfide
674	HSCH₂SH	Methanedithiol
675	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
676	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
677	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
678	NH₂CH₂OH	aminomethanol
679	CH₃CH₂OH	Ethanol	¹A^'	C_s
680	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
681	CH₃CH₂SH	ethanethiol	¹A^'	C_s
682	CH₃CH₂SH	ethanethiol	¹A	C₁
683	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
684	CH₃SCH₃⁺	dimethyl sulfide cation
685	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
686	CuF₂	Copper difluoride	²Π_g	D_∞h
687	CNF	iso cyanogen fluoride	¹Σ	C_∞v
688	BrCN	Cyanogen bromide	¹Σ	C_∞v
689	FBO	Boron monofluoride monoxide
690	BeBr₂	Beryllium bromide
691	CaBr₂	Calcium dibromide
692	FCO	Carbonyl fluoride	²A^'	C_s
693	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
694	ClCO	carbonyl monochloride	²A^'	C_s
695	BF₂	Boron difluoride radical	²A₁	C_2v
696	FNO	Nitrosyl fluoride	¹A^'	C_s
697	ClNO	Nitrosyl chloride	¹A^'	C_s
698	FNS	Thionitrosyl fluoride	¹A^'	C_s
699	FSN	Thiazyl fluoride	¹A^'	C_s
700	OPCl	Phosphorus oxychloride
701	CF₂	Difluoromethylene	¹A₁	D_∞h
702	CFCl	chlorofluoromethylene	¹A^'	C_s
703	SiF₂	Silicon difluoride	¹A₁	C_2v
704	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
705	GeCl₂	Germanium dichloride	¹A₁	C_2v
706	CBr₂	dibromomethylene	¹A₁	C_2v
707	CBr₂	dibromomethylene	³B₁	C_2v
708	FOO⁺	Fluorine dioxide cation
709	ClOO	chloroperoxy radical	²A^"	C_s
710	OClO	Chlorine dioxide	²B₁	D_∞h
711	OClO^-	Chlorine dioxide anion	¹A^'	C_s
712	ClSO	Sulfur chloride oxide	²A^"	C_s
713	BrOO	Bromine dioxide
714	OBrO	Bromine dioxide radical	²B₁	C_2v
715	NF₂	Difluoroamino radical	²B₁	C_2v
716	PF₂	Phosphorus difluoride
717	PF₂⁺	Phosphorus difluoride cation
718	FClO	chlorosyl fluoride	¹A^'	C_s
719	ClOF	Chlorine hypofluorite	¹A^'	C_s
720	SF₂	sulfur difluoride	¹A₁	C_2v
721	SeF₂	Selenium difluoride
722	SeCl₂	Selenium Dichloride
723	SBr₂	Sulfur dibromide
724	SeBr₂	Selenium dibromide
725	Br₃^-	tribromide anion
726	SFCl	Sulfur chloride fluoride
727	HCCF	Fluoroacetylene	¹Σ	C_∞v
728	HCCCl	Chloroacetylene	¹Σ	C_∞v
729	HCCBr	bromoacetylene	¹Σ	C_∞v
730	HFCO⁺	formyl fluoride cation	²A^'	C_s
731	CHCl₂	dichloromethyl radical	²B₁	C_2v
732	CHCl₂	dichloromethyl radical	²A^'	C_s
733	CHF₂	difluoromethyl radical	²A	C_s
734	CHF₂⁺	difluoromethyl cation
735	CHFCl	Chlorofluoromethyl radical
736	CHFCl⁺	Chlorofluoromethyl cation
737	CHCl₂⁺	dichloromethyl cation
738	CHBr₂	dibromomethyl radical
739	NHF₂	difluoramine
740	NHCl₂	dichloroamine
741	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
742	SiH₂F₂	difluorosilane
743	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
744	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
745	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
746	CH₂Br₂	dibromomethane	¹A₁	C_2v
747	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
748	CH₃MgBr	Methyl Magnesium Bromide
749	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
750	CH₂FOH	fluoromethanol
751	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
752	CHClCH₃	1-chloroethyl radical	²A	C₁
753	C₂H₅Br	Ethyl bromide	¹A^'	C_s
754	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
755	C₄	Carbon tetramer	³Σ_g	D_∞h
756	C₄	Carbon tetramer
757	C₄H₂	Diacetylene	¹Σ_g	D_∞h
758	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
759	C₄H₄	Tetrahedrane
760	C₄H₆	1-Methylcyclopropene	¹A	C₁
761	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
762	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
763	C₄H₈	methylcyclopropane	¹A^'	C_s
764	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
765	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
766	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
767	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
768	Li₃N	trilithium nitride	¹A^'	D_3h
769	Li₃N	trilithium nitride	¹A₁	C_3v
770	C₂N₂	Cyanogen	¹Σ_g	D_∞h
771	As₄	Arsenic tetramer	¹A₁	T_d
772	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
773	H₂CNCN	cyanamide, methylene
774	HNCCNH	Ethenediimine
775	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
776	CH₃N₃	methyl azide	¹A^'	C_s
777	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
778	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
779	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
780	C₂H₅CN	ethyl cyanide	¹A^'	C_s
781	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
782	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
783	H₂NCHCHNH₂	diaminoethylene
784	CH₇N₃	triaminomethane
785	C₄H₈	cyclobutane	¹A₁	D_2d
786	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
787	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
788	N(SiH₃)₃	trisilylamine
789	(CH₃)₃NH⁺	protonated trimethyl amine
790	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
791	K₂O₂	dipotassium dioxide
792	C₃O	Tricarbon monoxide	¹Σ	C_∞v
793	ONNO	NO dimer	¹A_g	trans C2H
794	ONNO	NO dimer	¹A₁	cis C2V
795	S₂N₂	Disulfur dinitride	¹A_G	D_2h
796	CS₃^--	Carbonotrithioate
797	NO₃^-	nitrate anion	¹A₁^'	D_3h
798	SO₃	Sulfur trioxide	¹A₁^'	D_3h
799	SO₃^--	Sulfate dianion
800	S₄	Sulfur tetramer
801	S₄	Sulfur tetramer
802	S₄	Sulfur tetramer
803	HNO₃	Nitric acid	¹A^'	C_s
804	NH₂NO₂	nitramide	¹A^'	C_s
805	C₃H₂O	Propadienal
806	C₃H₂O	Propadienal
807	C₂H₂O₂	Ethanedial	¹A_g	C_2h
808	H₂SO₃	Sulfurous acid	¹A^'	C_s
809	C₂H₃NO	Nitrosoethylene
810	CH₃NCO	methylisocyante
811	HOCH₂CN	cyanomethanol
812	CH₃NO₂	Methane, nitro-	¹A^'	C_s
813	NH₂COOH	Carbamic acid	¹A^'	C_s
814	NH₂COOH	Carbamic acid	¹A	C₁
815	H₃AlO₃	Aluminum hydroxide
816	C₃H₄O	Cyclopropanone	¹A₁	C_2v
817	CH₂CHCHO	Acrolein	¹A^'	C_s
818	CH₂CHCHO	Acrolein
819	NH₂CONH₂	Urea	¹A₁	C_2v
820	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
821	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
822	CH₃COCH₂	Acetonyl radical	²A^"	C_s
823	CH₂C(OH)NH₂	1-amino vinyl alchohol
824	CH₃C(OH)=NH	Ethaninidic acid
825	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
826	HCONHCH₃	N-methylformamide	¹A^'	CS cis
827	HCONHCH₃	N-methylformamide	¹A^'	CS trans
828	CH₃CSNH₂	Ethanethioamide
829	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
830	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
831	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
832	C₃H₅OH	Cyclopropanol	¹A	C₁
833	C₃H₆O	2-Propen-1-ol	¹A	C₁
834	C₃H₆O	Acetone enol	¹A^'	C_s
835	C₃H₆O	Oxetane	¹A₁	C_2v
836	C₃H₆O	Oxetane	¹A^'	C_s
837	CH₃CH₂CHO	Propanal	¹A^'	C_s
838	CH₃COCH₃	Acetone	¹A₁	C_2v
839	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
840	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
841	C₃H₇OH	1-Propanol
842	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
843	Li₂F₂	Lithium fluoride dimer
844	FNO₂	Nitryl fluoride	¹A₁	C_2v
845	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
846	ClONO	chlorine nitrite	¹A^'	CS cis
847	CF₂O	Carbonic difluoride	¹A₁	C_2v
848	CF₂O⁺	Carbonic difluoride cation
849	BF₃⁺	boron trifluoride cation	²B₂	C_2v
850	BF₃⁺	boron trifluoride cation
851	BClF₂	Chlorodifluoroborane
852	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
853	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
854	BCl₃⁺	Boron Trichloride cation
855	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
856	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
857	CF₃	Trifluoromethyl radical	²A₁	C_3v
858	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
859	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
860	CF₂Cl	difluorochloromethyl radical
861	SiF₃	Silicon trifluoride radical	²A₁	C_3v
862	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
863	CFCl₂	dichlorofluoromethyl radical
864	CBr₃	tribromomethyl radical
865	ClO₂F	Chloryl fluoride	¹A^'	C_s
866	ClOOCl	Dichlorine dioxide	¹A	C₂
867	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
868	SSCl₂	Thiothionyl chloride
869	NF₃	Nitrogen trifluoride	¹A₁	C_3v
870	NCl₃	nitrogen trichloride	¹A₁	C_3v
871	AsCl₃	Arsenous trichloride	¹A₁	C_3v
872	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
873	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
874	ClF₃	Chlorine trifluoride	¹A₁	C_2v
875	HClO₃	Chloric Acid	¹A^'	C_s
876	HClO₃	Chloric Acid	¹A	C₁
877	CHF₃	Methane, trifluoro-	¹A₁	C_3v
878	SiHF₃	trifluorosilane
879	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
880	CHFClBr	fluorochlorobromomethane	¹A	C₁
881	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
882	CHBr₂F	dibromofluoromethane
883	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
884	AsF₃H⁺	Arsenic trifluoride, protonated
885	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
886	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
887	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
888	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
889	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
890	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
891	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
892	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
893	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
894	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
895	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
896	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
897	CH₂BrCH₂Cl	1-bromo-2-chloroethane
898	CH₂BrCH₂Cl	1-bromo-2-chloroethane
899	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
900	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
901	CH₂CHCH₂F	Allyl Fluoride
902	CH₂CHCH₂F	Allyl Fluoride
903	CH₃CHCHF	trans-1-Fluoro-1-propene
904	CH₂FCH₂OH	2-fluoroethanol
905	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
906	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
907	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
908	CH₂FCH₂CH₃	1-Fluoropropane
909	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
910	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
911	B₅H₉	pentaborane9
912	C₅H₄	pentatetraene
913	C₅H₆	Propellane	¹A₁	D_3h
914	C₅H₈	Bicyclo[1.1.1]pentane
915	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
916	C₅H₁₀	Cyclopentane	¹A	C₁
917	CH₂N₄	1H-Tetrazole	¹A^'	C_s
918	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
919	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
920	C₄H₄N	pyrrolide radical	²A₂	C_2v
921	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
922	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
923	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
924	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
925	C₄H₅N	Pyrrole	¹A₁	C_2v
926	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
927	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
928	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
929	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
930	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
931	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
932	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
933	B₂O₃	diboron trioxide
934	B₂O₃	diboron trioxide
935	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
936	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
937	HSO₄^-	bisulfate anion	¹A^'	C_s
938	CHOOCHO	diformyl ether
939	C₃H₃NO	Isoxazole	¹A^'	C_s
940	C₃H₃NO	Oxazole	¹A^'	C_s
941	C₃H₃NS	Thiazole
942	C₄H₄O	Furan	¹A₁	C₂
943	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
944	C₄H₄Se	selenophene
945	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
946	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
947	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
948	CH₂CHSCHCH₂	Divinyl sulfide
949	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
950	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
951	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
952	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
953	C₄H₁₀O	1-Butanol	¹A^'	C_s
954	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
955	C₄H₁₀O	Methyl propyl ether	¹A	C₁
956	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
957	C₄H₉SH	1-Butanethiol
958	BrONO₂	Bromine nitrate	¹A^'	C_s
959	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
960	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
961	TiF₄	Titanium tetrafluoride	¹A₁	T_d
962	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
963	GeF₄	Germanium tetrafluoride	¹A₁	T_d
964	CCl₄	Carbon tetrachloride	¹A₁	T_d
965	CBrCl₂F	bromodichlorofluoromethane
966	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
967	CBr₂ClF	dibromochlorofluoromethane
968	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
969	CFBr₃	fluorotribromomethane	¹A₁	C_3v
970	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
971	CBr₄	Carbon tetrabromide	¹A₁	T_d
972	SiBr₄	Silicon tetrabromide	¹A₁	T_d
973	GeBr₄	Germanium tetrabromide
974	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
975	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
976	SeF₄	Selenium tetrafluoride
977	SCl₄	Sulfur tetrachloride
978	CH₂ClCCCl	1,3-dichloropropyne
979	CHCl₂CCH	3,3-dichloropropyne
980	CHCl₂CHO	dichloroacetaldehyde
981	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
982	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
983	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
984	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
985	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
986	CH₂FCH₂CH₂F	1,3-difluoropropane
987	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
988	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
989	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
990	C₂H₂N₂O	Furazan
991	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
992	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
993	C₆H₂	hexatriyne	¹Σ_g	D_∞h
994	C₆H₆	Prismane
995	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
996	C₆H₆	Benzene	¹A_1g	D_6h
997	C₆H₆	Benzvalene	¹A₁	C_2v
998	C₆H₆	Dewar Benzene
999	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1000	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1001	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1002	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1003	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1004	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1005	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1006	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1007	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1008	C₆H₁₂	hex-1-ene	¹A^'	C_s
1009	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1010	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1011	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1012	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1013	C₃H₂O₃	vinylene carbonate
1014	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1015	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1016	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1017	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1018	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1019	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1020	C₅H₆O	2H-Pyran
1021	C₅H₆O	Pentadienal
1022	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1023	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1024	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1025	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1026	C₅H₈O	Cyclopentanone	¹A	C₂
1027	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1028	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1029	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1030	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1031	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1032	C₄F₂	difluorobutadiyne
1033	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1034	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1035	C₂ClF₃	Ethene, chlorotrifluoro-
1036	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1037	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1038	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1039	C₂Br₄	tetrabromoethene
1040	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1041	SiF₅^-	silicon pentafluoride anion
1042	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1043	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1044	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1045	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1046	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1047	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1048	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1049	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1050	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1051	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1052	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1053	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1054	C₄H₈O₂	Butanoic acid	¹A	C₁
1055	C₆H₅CH₂	benzyl radical	²B₁	C_s
1056	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1057	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1058	CH(CN)₃	tricyanomethane
1059	HN=C=C(CN)₂	Dicyanoketenimine
1060	C₅H₄O₂	furfural	¹A^'	OCCO cis
1061	C₅H₄O₂	furfural	¹A^'	OCCO trans
1062	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1063	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1064	C₅H₈O₂	Acetylacetone
1065	C₇H₁₀	Norbornene
1066	C₆H₁₂O	Oxepane
1067	F₂CCCF₂	tetrafluoroallene
1068	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1069	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1070	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1071	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1072	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1073	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1074	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1075	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1076	C₈H₆	Calicene	¹A₁	C_2v
1077	C₈H₈	cubane	¹A_1G	O_h
1078	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1079	C₈H₁₆	cyclooctane	¹A₁	D_4d
1080	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1081	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1082	S₄N₄	Tetrasulfur tetranitride
1083	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1084	C₅H₉NO₂	Proline	¹A	C₁
1085	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1086	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1087	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1088	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1089	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1090	C₆H₄Cl₂	1,4-dichlorobenzene
1091	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1092	C₉H₂₀	Nonane	¹A₁	C_2v
1093	C(CN)₄	tetracyanomethane	¹A₁	T_d
1094	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1095	C₃F₆	hexafluoropropene
1096	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1097	C₈H₁₈O	1-Octanol
1098	C₁₀H₈	Azulene	¹A₁	C_2v
1099	C₁₀H₈	naphthalene	¹A_g	D_2h
1100	C₁₀H₁₀	bullvalene
1101	C₁₀H₂₂	Decane	¹A_G	C_2h
1102	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1103	C₁₂H₈	biphenylene	¹A_g	D_2h
1104	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1105	S₂F₁₀	disulphur decafluoride
1106	C₁₃H₁₀	Fluorene
1107	C₁₄H₁₄	Bibenzyl	¹A	C₂
1108	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1109	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1110	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1111	C₂₄H₁₂	Coronene	¹A_1G	D_6h

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	HeH⁺	Helium hydride cation	heh+
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH^-	lithium hydride anion	lih-
21	NaH	sodium hydride	nah
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be^-	Beryllium atom anion	be-
27	Be⁺	Beryllium atom cation	be+
28	Mg^-	Magnesium atom anion	mg-
29	Mg⁺	Magnesium atom cation	mg+
30	Ca^-	Calcium atom anion	ca-
31	Ca⁺	Calcium atom cation	ca+
32	Zn^-	Zinc atom anion	zn-
33	Zn⁺	Zinc atom cation	zn+
34	BeH^-	berylium monohydride anion	beh-
35	BeH⁺	beryllium monohydride cation	beh+
36	MgH^-	magnesium monohydride anion	mgh-
37	MgH⁺	magnesium monohydride cation	mgh+
38	CaH	Calcium monohydride	cah
39	CaH⁺	Calcium monohydride cation	cah+
40	ZnH	Zinc monohydride	znh
41	BeH₂	beryllium dihydride	beh2
42	CaH₂	Calcium Hydride	cah2
43	ZnH₂	Zinc hydride	znh2
44	B^-	Boron atom anion	b-
45	B⁺	Boron atom cation	b+
46	BH^-	boron monohydride anion	bh-
47	BH⁺	boron monohydride cation	bh+
48	AlH	aluminum monohydride	alh
49	AlH^-	aluminum monohydride anion	alh-
50	AlH⁺	aluminum monohydride cation	alh+
51	BH₂^-	boron dihydride anion	bh2-
52	BH₂⁺	Boron dihydride cation	bh2+
53	AlH₂^-	aluminum dihydride anion	alh2-
54	AlH₂⁺	aluminum dihydride cation	alh2+
55	BH₃	boron trihydride	bh3
56	BH₃^-	boron trihydride anion	bh3-
57	AlH₃⁺	aluminum trihydride cation	alh3+
58	GaH₃	Gallium trihydride	gah3
59	AlH₄^-	Aluminum tetrahydride anion	alh4-
60	C^-	Carbon atom anion	c-
61	C⁺	Carbon atom cation	c+
62	Si⁺	Silicon atom cation	si+
63	Ti	Titanium atom	ti
64	Ti^-	Titanium atom anion	ti-
65	Ti⁺	Titanium atom cation	ti+
66	Sn	Tin atom	sn
67	Sn⁺	Tin cation	sn+
68	CH^-	methylidyne anion	ch-
69	CH⁺	Methylidyne cation	ch+
70	SiH^-	silicon monohydride anion	sih-
71	SiH₂	silicon dihydride	sih2
72	SiH₂^-	silicon dihydride anion	sih2-
73	SiH₂⁺	silicon dihydride cation	sih2+
74	GeH₂^-	germylene anion	geh2-
75	SiH₃^-	Silyl anion	sih3-
76	CD₄	methane-d4	cd4
77	CH₂D₂	methane-d2	ch2d2
78	CH₃D	methane-d	ch3d
79	CH₄⁺	Methane cation	ch4+
80	CHD₃	methane-d3	chd3
81	SiH₄⁺	Silane cation	sih4+
82	SnH₄	Stannane	snh4
83	N^-	Nitrogen atom anion	n-
84	N⁺	Nitrogen atom cation	n+
85	P^-	Phosphorus atom anion	p-
86	P⁺	Phosphorus atom cation	p+
87	Sb	Antimony atom	sb
88	NH^-	Imidogen anion	nh-
89	NH⁺	imidogen cation	nh+
90	PH^-	phosphorus monohydride anion	ph-
91	PH⁺	phosphorus monohydride cation	ph+
92	AsH⁺	Arsenic monohydride cation	ash+
93	SbH	Antimony monohydride	sbh
94	NH₂^-	amino anion	nh2-
95	PH₂	Phosphino radical	ph2
96	PH₂^-	Phosphino anion	ph2-
97	PH₂⁺	Phosphino cation	ph2+
98	AsH₂	Arsenic dihydride	ash2
99	AsH₂⁺	Arsenic dihydride cation	ash2+
100	ND₃	Ammonia-d3	nd3
101	SbH₃	Stibine	sbh3
102	O^-	Oxygen atom anion	o-
103	O⁺	Oxygen atom cation	o+
104	Cr	Chromium atom	cr
105	Te	Tellurium atom	te
106	Te⁺	Tellurium atom cation	te+
107	DO	Hydroxyl-d	od
108	DS	Mercapto-d	ds
109	TeH	Telluryl radical	teh
110	D₂O	Deuterium oxide	d2o
111	D₂S	Hydrogen sulfide-d2	d2s
112	H₂S^-	Hydrogen sulfide anion	h2s-
113	H₂Te	Hydrogen Telluride	h2te
114	Mn	Manganese atom	mn
115	I	Iodine atom	iodine
116	I^-	Iodine atom anion	iodine-
117	I⁺	Iodine atom cation	iodine+
118	DF	Hydrofluoric acid-d	df
119	DCl	Hydrochloric acid-d	dcl
120	HI	Hydrogen iodide	hi
121	HI⁺	Hydrogen iodide cation	hi+
122	H₂F⁺	dihydrogen fluoride cation	h2f+
123	H₂I⁺	Iodonium	h2i+
124	Ne^-	Neon atom anion	ne-
125	Ne⁺	Neon atom cation	ne+
126	Ar	Argon atom	ar
127	Ar^-	Argon atom anion	ar-
128	Ar⁺	Argon atom cation	ar+
129	Fe	Iron atom	fe
130	Xe	Xenon atom	xe
131	NeH⁺	neon hydrogen cation	neh+
132	XeH⁺	Xenon, protonated	xeh+
133	Co	Cobalt atom	cobalt
134	Ni	Nickel atom	ni
135	Li₂	Lithium diatomic	li2
136	Li₂^-	lithium diatomic anion	li2-
137	Li₂⁺	lithium diatomic cation	li2+
138	NaLi^-	lithium sodium anion	lina-
139	NaLi⁺	lithium sodium cation	lina+
140	LiK	Lithium Potassium	lik
141	NaK	Sodium Potassium	nak
142	K₂	Potassium diatomic	k2
143	Cu₂	Copper diatomic	cu2
144	LiBe	Lithium Beryllium	libe
145	LiMg	Lithium magnesium	limg
146	NaBe	Sodium Beryllium	nabe
147	NaMg	Sodium Magnesium	namg
148	Be₂^-	Beryllium diatomic anion	be2-
149	Be₂⁺	Beryllium diatomic cation	be2+
150	Mg₂	Magnesium diatomic	mg2
151	Mg₂^-	magnesium diatomic anion	mg2-
152	Mg₂⁺	magnesium diatomic cation	mg2+
153	Ca₂	Calcium diatomic	ca2
154	B₂^-	Boron diatomic anion	b2-
155	Al₂	Aluminum diatomic	al2
156	Al₂^-	aluminum diatomic anion	al2-
157	Al₂⁺	aluminum diatomic cation	al2+
158	LiBH₄	Lithium borohydride	libh4
159	LiC	Lithium Carbide	lic
160	BC	boron monocarbide	bc
161	BC^-	boron monocarbide anion	bc-
162	BC⁺	boron monocarbide cation	bc+
163	C₂^-	carbon diatomic anion	c2-
164	SiC^-	silicon monocarbide anion	sic-
165	SiC⁺	silicon monocarbide cation	sic+
166	Si₂	Silicon diatomic	si2
167	Si₂^-	silcon diatomic anion	si2-
168	Si₂⁺	silcon diatomic cation	si2+
169	Ge₂	Germanium diatomic	ge2
170	C₂H⁺	Ethynyl cation	c2h+
171	ZnCH₂	Zinc methylene	znch2
172	CCH₂	vinylidene	vinylidene
173	CuCH₃	monomethyl copper	cuch3
174	ZnCH₃	Zinc monomethyl	znch3
175	CH₃CH	methylmethylene	ch3ch
176	CH₂SiH₂	silaethylene	ch2sih2
177	C₂H₅⁺	Ethyl cation	c2h5+
178	CH₃SiH₃	methyl silane	ch3sih3
179	GeH₃CH₃	methyl germane	geh3ch3
180	C₂H₇⁺	Ethane, protonated	c2h7+
181	LiN⁺	Lithium Nitride cation	lin+
182	BeN	Beryllium mononitride	ben
183	BeN^-	Beryllium mononitride anion	ben-
184	BN^-	boron nitride anion	bn-
185	AlN^-	aluminum mononitride anion	aln-
186	AlN⁺	aluminum mononitride cation	aln+
187	GaN	Gallium mononitride	gan
188	BN⁺	boron nitride cation	bn+
189	CN⁺	Cyano cation	cn+
190	CP	Carbon monophosphide	cp
191	CP^-	carbon monophosphide anion	cp-
192	CP⁺	carbon monophosphide cation	cp+
193	SiN	Silicon nitride	sin
194	SiN^-	silicon mononitride anion	sin-
195	SiN⁺	silicon mononitride cation	sin+
196	SiP^-	Silicon monophosphide anion	sip-
197	SiP⁺	Silicon monophosphide cation	sip+
198	TiN	Titanium mononitride	tin
199	PN^-	phosphorus nitride anion	pn-
200	PN⁺	phosphorus nitride cation	pn+
201	P₂^-	phosphorus diatomic anion	p2-
202	P₂⁺	phosphorus diatomic cation	p2+
203	AsN	Arsenic mononitride	asn
204	AsP	Arsenic monophosphide	asp
205	SbN	Antimony nitride	sbn
206	As₂	Arsenic diatomic	as2
207	HNB	hydrogen nitrogen boron	hnb
208	HNC	hydrogen isocyanide	hnc
209	HCN^-	Hydrogen cyanide anion	hcn-
210	HCP	Phosphaethyne	hcp
211	NNH	Dinitrogen monohydride	nnh
212	HPO	Hydrogen phosphorus oxide	hpo
213	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
214	CNH₂	Aminomethylidyne radical	cnh2
215	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
216	H₂CN	Dihydrogen cyanide radical	h2cn
217	H₂CN⁺	hydrocyanonium cation	h2cn+
218	HCNH	methyleneazane	hcnh
219	HCNH⁺	N-protonated HCN	hcnh+
220	P₂H₄	Diphosphine	p2h4
221	CH₃PH₂	Methyl phosphine	ch3ph2
222	CH₃NH₃⁺	protonated methylamine	ch3nh3+
223	LiO^-	lithium oxide anion	lio-
224	LiO⁺	lithium oxide cation	lio+
225	NaO^-	sodium oxide anion	nao-
226	NaO⁺	sodium oxide cation	nao+
227	CuO	Copper Monoxide	cuo
228	BeO	beryllium oxide	beo
229	BeO^-	Beryllium monoxide anion	beo-
230	BeO⁺	Beryllium monoxide cation	beo+
231	BeS	beryllium sulfide	bes
232	MgO	magnesium oxide	mgo
233	MgO^-	magnesium oxide anion	mgo-
234	MgO⁺	magnesium oxide cation	mgo+
235	MgS	magnesium sulfide	mgs
236	MgS^-	magnesium sulfide anion	mgs-
237	MgS⁺	magnesium sulfide cation	mgs+
238	ZnO	zinc monoxide	zno
239	ZnS	Zinc sulfide	zns
240	BeS^-	Beryllium monosulfide anion	bes-
241	BeS⁺	Beryllium monosulfide cation	bes+
242	BO^-	boron monoxide anion	bo-
243	AlO^-	Aluminum monoxide anion	alo-
244	AlO⁺	aluminum monoxide cation	alo+
245	BS^-	boron monosulfide anion	bs-
246	BS⁺	boron monosulfide cation	bs+
247	AlS^-	aluminum monosulfide anion	als-
248	AlS⁺	aluminum monosulfide cation	als+
249	BO⁺	boron monoxide cation	bo+
250	CS	carbon monosulfide	cs
251	CS^-	carbon monosulfide anion	cs-
252	CS⁺	carbon monosulfide cation	cs+
253	SiO^-	silicon monoxide anion	sio-
254	SiO⁺	silicon monoxide cation	sio+
255	SiS^-	silicon monosulfide anion	sis-
256	SiS⁺	silicon monosulfide cation	sis+
257	CSe^-	Carbon monoselenide anion	cse-
258	CSe⁺	Carbon monoselenide cation	cse+
259	NS^-	nitrogen sulfide anion	ns-
260	NS⁺	nitrogen sulfide cation	ns+
261	PO^-	phosphorus monoxide anion	po-
262	PO⁺	phosphorus monoxide cation	po+
263	PS^-	phosphorus monosulfide anion	ps-
264	PS⁺	phosphorus monosulfide cation	ps+
265	AsO	Arsenic monoxide	aso
266	SO^-	sulfur monoxide anion	so-
267	S₂^-	sulfur diatomic anion	s2-
268	S₂⁺	sulfur diatomic cation	s2+
269	SeO^-	selenium monoxide anion	seo-
270	SeO⁺	selenium monoxide cation	seo+
271	SeS	Selenium monosulfide	ses
272	SeS^-	selenium monosulfide anion	ses-
273	SeS⁺	selenium monosulfide cation	ses+
274	TeO	Tellurium monoxide	teo
275	Se₂^-	selenium diatomic anion	se2-
276	Se₂⁺	selenium diatomic cation	se2+
277	Te₂	Tellurium diatomic	te2
278	NaOH	sodium hydroxide	naoh
279	CaOH	Calcium monohydroxide	caoh
280	HCS	Thioformyl radical	hcs
281	HCS^-	Thioformyl anion	hcs-
282	HCS⁺	Thioformyl cation	hcs+
283	HNO^-	Nitrosyl hydride anion	hno-
284	HNS	Sulfur imide	hns
285	HNS^-	Sulfur imide anion	hns-
286	HO₂^-	Hydroperoxy anion	ho2-
287	HS₂	Thiosulfeno radical	hs2
288	HOCH	hydroxycarbene	hoch
289	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
290	CH₃O	Methoxy radical	ch3o
291	CH₃S	thiomethoxy	ch3s
292	NH₃O	Ammonia Oxide	nh3o
293	H₂POH	Phosphinous acid	h2poh
294	H₃PO	Phosphine oxide	h3po
295	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
296	CH₃SeH	Methane selenol	ch3seh
297	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
298	H₂ONH₃	Water Ammonia Dimer	h2onh3
299	LiCl^-	lithium chloride anion	licl-
300	LiCl⁺	lithium chloride cation	licl+
301	NaF^-	sodium fluoride anion	naf-
302	KF	Potassium Fluoride	kf
303	NaCl^-	sodium chloride anion	nacl-
304	NaCl⁺	sodium chloride cation	nacl+
305	KCl	Potassium Chloride	kcl
306	CuF	Copper monofluoride	cuf
307	LiBr^-	lithium bromide anion	libr-
308	LiBr⁺	lithium bromide cation	libr+
309	CuCl	Copper monochloride	cucl
310	NaBr	Sodium Bromide	nabr
311	NaBr^-	sodium bromide anion	nabr-
312	NaBr⁺	sodium bromide cation	nabr+
313	KBr	Potassium Bromide	kbr
314	LiI	Lithium Iodide	lii
315	NaI	Sodium Iodide	nai
316	KI	Potassium Iodide	ki
317	LiF^-	lithium fluoride anion	lif-
318	BeF^-	Beryllium monofluoride anion	bef-
319	BeF⁺	Beryllium monofluoride cation	bef+
320	MgF	Magnesium monofluoride	mgf
321	MgF^-	magnesium fluoride anion	mgf-
322	CaF	Calcium monofluoride	caf
323	MgCl	magnesium monochloride	mgcl
324	MgCl^-	magnesium monochloride anion	mgcl-
325	MgCl⁺	magnesium monochloride cation	mgcl+
326	CaCl	calcium monochloride	cacl
327	ZnF^-	Zinc monofluoride anion	znf-
328	ZnF⁺	Zinc monofluoride cation	znf+
329	ZnCl	Zinc monochloride	zncl
330	BeCl^-	beryllium monochloride anion	becl-
331	BeCl⁺	beryllium monochloride cation	becl+
332	BF^-	Boron monofluoride anion	bf-
333	BF⁺	Boron monofluoride cation	bf+
334	AlF^-	Aluminum monofluoride anion	alf-
335	AlF⁺	Aluminum monofluoride cation	alf+
336	BCl	boron monochloride	bcl
337	BCl^-	boron monochloride anion	bcl-
338	BCl⁺	boron monochloride cation	bcl+
339	AlCl^-	aluminum monochloride anion	alcl-
340	AlCl⁺	aluminum monochloride cation	alcl+
341	BBr	Boron monobromide	bbr
342	AlI	Aluminum monoiodide	ali
343	CF^-	carbon monofluoride anion	cf-
344	CF⁺	carbon monofluoride cation	cf+
345	CCl^-	carbon monochloride anion	ccl-
346	CCl⁺	carbon monochloride cation	ccl+
347	SiF^-	silicon monofluoride anion	sif-
348	SiCl^-	silicon monochloride anion	sicl-
349	SiCl⁺	silicon monochloride cation	sicl+
350	NF^-	nitrogen monofluorine anion	nf-
351	NF⁺	nitrogen monofluoirde cation	nf+
352	NCl^-	nitrogen monochloride anion	ncl-
353	NCl⁺	nitrogen monochloride cation	ncl+
354	PF	phosphorus monofluoride	pf
355	PF^-	phosphorus monofluoride anion	pf-
356	PF⁺	phosphorus monofluoride cation	pf+
357	PCl	phosphorus chloride	pcl
358	PCl^-	phosphorus monochloride anion	pcl-
359	PCl⁺	phosphorus monochloride cation	pcl+
360	NBr	nitrogen monobromide	nbr
361	SbF	Antimony monofluoride	sbf
362	SbCl	Antimony monochloride	sbcl
363	FO^-	flourine oxide anion	fo-
364	FO⁺	fluorine monoxide cation	fo+
365	ClO^-	chlorine monoxide anion	clo-
366	SF^-	sulfur monofluoride anion	sf-
367	SCl^-	sulfur monochloride anion	scl-
368	BrO^-	Bromine monoxide anion	bro-
369	IO	Iodine monoxide	io
370	ClF^-	clorine monofluoride anion	clf-
371	BrF^-	bromine fluoride anion	brf-
372	BrF⁺	bromine fluoride cation	brf+
373	BrCl^-	bromine chloride anion	brcl-
374	BrCl⁺	bromine chloride cation	brcl+
375	IF	Iodine monofluoride	if
376	ICl	Iodine monochloride	icl
377	IBr	Iodine monobromide	ibr
378	I₂	Iodine diatomic	i2
379	I₂⁺	Iodine diatomic cation	i2+
380	HCCl	Chloromethylene	hccl
381	CHBr	bromomethylene	chbr
382	DOCl	Hypochlorous acid-d	docl
383	HOBr⁺	Hypobromous acid cation	hobr+
384	HOI	Hypoiodous acid	hoi
385	FHF	Hydrogen difluoride	fhf
386	FHF^-	Hydrogen difluoride anion	fhf-
387	NH₂F	monofluoroamine	nh2f
388	H₂F₂	Hydrogen fluoride dimer	h2f2
389	CD₃Cl	methyl chloride d3	cd3cl
390	CH₃I	methyl iodide	ch3i
391	SiH₃I	Silyl Iodide	sih3i
392	Ne₂	Neon diatomic	ne2
393	C₃⁺	carbon trimer cation	c3+
394	C₃H₃^-	Propargyl anion	c3h3-
395	C₃H₃⁺	cyclopropenyl cation	cpr+
396	C₃H₃⁺	Propargyl cation	c3h3+
397	C₃H₅⁺	Allyl cation	allyl+
398	CH₃CHCH	1-propenyl radical	ch3chch
399	Zn(CH₃)₂	dimethyl zinc	dmz
400	SiH₂(CH₃)₂	dimethylsilane	dms
401	CuCN	Copper cyanide	cucn
402	CN₂	3H-Diazirin-3-ylidene	cn2
403	NCN	Cyanoimidogen	ncn
404	N₃^-	azide anion	n3-
405	HCNN	diazomethyl radical	hcnn
406	CH₂N₂	diazirine	ch2n2
407	CH₂NN	diazomethane	ch2nn
408	CH₃CN⁺	Acetonitrile cation	ch3cn+
409	CH₃NC	methyl isocyanide	ch3nc
410	CH₃CHN	methylmethaniminyl radical	ch3chn
411	NHCHNH₂	aminomethanimine	cn2h4
412	C₂H₅N	Aziridine	c2h5n
413	CH₂CHNH₂	aminoethene	aminoethene
414	CH₂NCH₃	N-methylmethanimine	nmm
415	CH₃CHNH	ethanimine	ethanimine
416	NH₂BHNH₂	diaminoborane	nh2bhnh2
417	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
418	CH₃NHCH₃	Dimethylamine	ch3nhch3
419	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
420	Li₂O⁺	dilithium oxide cation	li2o+
421	CNO^-	fulminate	cno-
422	NCO^-	cyanate	nco-
423	SCN	thiocyanato radical	scn
424	SCN^-	thiocyanide anion	scn-
425	BO₂^-	Boron dioxide anion	bo2-
426	BO₂⁺	Boron dioxide cation	bo2+
427	N₂O⁺	Nitrous oxide cation	n2o+
428	NNS	Nitrogen sulfide	nns
429	PPO	Phosphorus oxide phosphide	ppo
430	CO₂^-	Carbon dioxide anion	co2-
431	OCS⁺	Carbonyl sulfide cation	cos+
432	SiO₂	silicon dioxide	sio2
433	CS₂⁺	Carbon disulfide cation	cs2+
434	GeS₂	Germanium disulfide	ges2
435	SCTe	Carbon sulfide Telluride	scte
436	NO₂^-	Nitrogen dioxide anion	no2-
437	PO₂	Phosphorus dioxide	po2
438	PO₂^-	Phosphorus dioxide anion	po2-
439	PO₂⁺	Phosphorus dioxide cation	po2+
440	AsO₂	Aresenic dioxide	aso2
441	O₃^-	Ozone anion	o3-
442	O₃⁺	Ozone cation	o3+
443	SO₂^-	Sulfur dioxide anion	so2-
444	SO₂⁺	Sulfur dioxide cation	so2+
445	S₃^-	Sulfur trimer anion	s3-
446	TeO₂	Tellurium Dioxide	teo2
447	CS₂H⁺	Carbon disulfide, protonated	cs2h+
448	HNCO	Isocyanic acid	hnco
449	HOCN	cyanic acid	hocn
450	HCO₂^-	formate anion	hco2-
451	HNNO	nitrosoazane	hnno
452	HCOO	formate neutral radical	hcoo
453	HOCO⁺	Hydrocarboxyl cation	hoco+
454	HNO₂	Nitrous acid	hno2
455	HNO₂⁺	nitrous acid cation	hno2+
456	CH₂CO⁺	Ketene cation	ch2co+
457	HCCOH	ethynol	hccoh
458	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
459	CH₂O₂	Dioxirane	diox
460	H₂O₃	Hydrogen trioxide	h2o3
461	NaOCH₃	Sodium methoxide	naoch3
462	CH₂CHO	Vinyloxy radical	ch2cho
463	CH₃CO^-	Acetyl anion	ch3co-
464	CH₃CO⁺	acetyl cation	ch3co+
465	CH₂OOH	CH2OOH radical	ch2ooh
466	CH₃OO^-	methylperoxy anion	ch3oo-
467	CH₃OO⁺	methylperoxy cation	ch3oo+
468	CH₂CHOH	ethenol	ch2choh
469	H₂CONH₂⁺	protonated formamide	h2conh2+
470	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
471	CH₂(OH)₂	methanediol	ch2o2h2
472	CH₃OOH	Methyl peroxide	ch3ooh
473	H₂OH₂CO	water formaldehyde dimer	h2oh2co
474	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
475	CH₃CH₂O	Ethoxy radical	ethoxy
476	CH₃OCH₂	methoxymethyl radical	ch3och2
477	CH₃OHH₂O	methanol water dimer	ch3ohh2o
478	H₂OCH₃OH	water methanol dimer	h2och3oh
479	ZnF₂	Zinc difluoride	znf2
480	FCN	Cyanogen fluoride	fcn
481	ClCN	chlorocyanogen	clcn
482	ICN	Cyanogen iodide	icn
483	BeF₂	Beryllium fluoride	bef2
484	MgF₂	Magnesium fluoride	mgf2
485	BeCl₂	Beryllium chloride	becl2
486	MgCl₂	Magnesium dichloride	mgcl2
487	CaCl₂	Calcium Chloride	cacl2
488	ZnCl₂	Zinc dichloride	zncl2
489	CaF₂	Calcium difluoride	caf2
490	BrNO	Nitrosyl bromide	brno
491	INO	Nitrosyl iodide	ino
492	CF₂^-	Difluoromethylene anion	cf2-
493	CF₂⁺	Difluoromethylene cation	cf2+
494	CCl₂	dichloromethylene	ccl2
495	CCl₂^-	dichloromethylene anion	ccl2-
496	CCl₂⁺	dichloromethylene cation	ccl2+
497	SiCl₂	Dichlorosilylene	sicl2
498	GeF₂	Germanium difluoride	gef2
499	FOO	Dioxygen monofluoride radical	foo
500	ClOO⁺	chloroperoxy cation	cloo+
501	OClO⁺	Chlorine dioxide cation	oclo+
502	ClS₂	Sulfur chloride	cls2
503	NF₂⁺	Difluoroamino cation	nf2+
504	F₂O	Difluorine monoxide	f2o
505	SF₂^-	sulfur difluoride anion	sf2-
506	SF₂⁺	sulfur difluoride cation	sf2+
507	Cl₂O	Dichlorine monoxide	cl2o
508	SCl₂	Sulfur dichloride	scl2
509	BrOCl	Bromine hypochlorite	brocl
510	BrOBr	Bromine oxide	brobr
511	F₃^-	trifluoride anion	f3-
512	Cl₃^-	trichloride anion	cl3-
513	I₃^-	triiodide	i3-
514	HCCF⁺	fluoroacetylene cation	hccf+
515	HFCO	formyl fluoride	hfco
516	COHCl	Formyl chloride	cohcl
517	COHBr	Formyl bromide	cohbr
518	BHF₂	Difluoroborane	bhf2
519	BHCl₂	Borane, dichloro-	bhcl2
520	HOClO	Chlorous acid	hoclo
521	CH₂FCl	fluorochloromethane	ch2fcl
522	CH₂FI	fluoroiodomethane	ch2fi
523	CH₂ClI	chloroiodomethane	ch2cli
524	CH₂BrI	bromoiodomethane	ch2bri
525	CH₂I₂	Diiodomethane	ch2i2
526	CH₂CHF⁺	fluoroethene cation	ch2chf+
527	C₂H₃Cl	Ethene, chloro-	ch2chcl
528	C₂H₃Br	vinyl bromide	c2h3br
529	C₂H₃I	Vinyl iodide	c2h3i
530	CH₃OCl	methyl hypochlorite	ch3ocl
531	C₂H₅F	fluoroethane	c2h5f
532	CH₃CH₂Cl	Ethyl chloride	c2h5cl
533	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
534	C₂H₅I	Ethyl iodide	c2h5i
535	KrF₂	Krypton difluoride	krf2
536	XeF₂	Xenon difluoride	xef2
537	C₄⁺	Carbon tetramer cation	c4+
538	C₂H₃CCH	1-Buten-3-yne	c2h3cch
539	C₄H₄	cyclobutadiene	cbd
540	H₂CCCCH₂	Butatriene	h2cccch2
541	C₄H₆	Cyclobutene	c822355
542	C₄H₆	Methylenecyclopropane	c6142730
543	CH₂CCHCH₃	1,2-Butadiene	butad12
544	CH₂CHCHCH₂	1,3-Butadiene	c106990
545	CH₃CCCH₃	2-Butyne	c503173
546	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
547	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
548	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
549	B(CH₃)₃	trimethylborane	bme3
550	Al(CH₃)₃	trimethyl aluminum	tma
551	C(CH₃)₃	Tert-butyl radical	tbutyl
552	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
553	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
554	SiH(CH₃)₃	trimethylsilane	trimsi
555	C₂N₂⁺	Cyanogen cation	c2n2+
556	P₄	Phosphorus tetramer	p4
557	HCCCN	Cyanoacetylene	hcccn
558	C₃H₃N	acrylonitrile	ch2chcn
559	CH₅N₃	Guanidine	guanidine
560	CH₆N₃⁺	guanidinium	ch6n3+
561	C₃H₇N	Cyclopropylamine	cpram
562	C₃H₇N	Azetidine	azet
563	C₂H₈N₂	Ethylenediamine	ethdiam
564	CH₃NHNHCH₃	dimethyl hydrazine	dmh
565	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
566	N(CH₃)₃	Trimethylamine	trimeam
567	As(CH₃)₃	trimethyl arsine	tmas
568	Li₂O₂	dilithium dioxide	li2o2
569	Na₂O₂	disodium dioxide	na2o2
570	B₂O₂	Diboron dioxide	b2o2
571	CO₃	Carbon trioxide	co3
572	CO₃^--	carbonate	co3--
573	NO₃	Nitrogen trioxide	no3
574	NO₃⁺	nitrogen trioxide cation	no3+
575	SO₃^-	Sulfur trioxide anion	so3-
576	SO₃⁺	Sulfur trioxide cation	so3+
577	SeO₃	selenium trioxide	seo3
578	TeO₃	Tellurium trioxide	teo3
579	HCO₃^-	bicarbonate anion	hco3-
580	HSO₃	Hydroxysulfonyl radical	hso3
581	C₂H₂CO	cyclopropenone	c2h2co
582	HCCCHO	2-propynal	hcccho
583	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
584	H₂CO₃	Carbonic acid	h2co3
585	H₂CS₃	thiocarbonic acid	h2cs3
586	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
587	CH₃COO^-	acetate anion	ch3coo-
588	CH₃ONO	Methyl nitrite	ch3ono
589	H₃BO₃	Boric acid	h3bo3
590	H₃CO₃⁺	carbonic acid, protonated	h3co3+
591	C₃H₄O	2-Propyn-1-ol	c107197
592	C₃H₄O	allenol	c9000071
593	C₃H₄O	Methylketene	c6004440
594	NH₂CONH₂⁺	Urea cation	urea+
595	NH₂CSNH₂	Thiourea	thiourea
596	C₂H₄O₂	1,3-dioxetane	c2h4o2
597	CH₃COOH	Acetic acid	ch3cooh
598	CH₃OCHO	methyl formate	ch3ocho
599	CHOCH₂OH	hydroxy acetaldehyde	haa
600	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
601	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
602	HCOOHH₂O	Formic acid water dimer	hcoohh2o
603	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
604	CH₃CONH₂	Acetamide	acetamide
605	C₂H₅OO	ethylperoxy radical	c2h5oo
606	C₃H₆O	Propylene oxide	prox
607	CH₃COCH₃^-	acetone anion	ch3coch3-
608	C₃H₆S	Thietane	thietane
609	C₃H₆S	Thiirane, methyl-	methiirane
610	CH₃CSCH₃	Thioacetone	ch3csch3
611	C₂H₆O₂	1,2-Ethanediol	ethdiol
612	CH₃OOCH₃	dimethylperoxide	dmp
613	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
614	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
615	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
616	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
617	C₃H₇SH	1-Propanethiol	prsh
618	CH₃CHSHCH₃	2-Propanethiol	isoprsh
619	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
620	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
621	Na₂F₂	Sodium Fluoride Dimer	na2f2
622	Na₂Cl₂	Disodium dichloride	na2cl2
623	C₂F₂	difluoroacetylene	c2f2
624	C₂Cl₂	dichloroacetylene	c2cl2
625	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
626	ClNO₂	Nitryl chloride	clno2
627	BrONO	Bromine nitrite	brono
628	N₂F₂	(Z)-Difluorodiazene	n2f2_z
629	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
630	COFCl	Carbonic chloride fluoride	cofcl
631	CCl₂O	Phosgene	cl2co
632	Cl₂CS	Thiophosgene	cl2cs
633	COBr₂	Carbonic dibromide	cobr2
634	BF₃	Borane, trifluoro-	bf3
635	BF₃^-	Borane, trifluoro- anion	bf3-
636	AlF₃	Aluminum trifluoride	alf3
637	AlF₂Cl	Aluminum chloride difluoride	alclf2
638	AlFCl₂	Aluminum dichloride fluoride	alcl2f
639	AlCl₃	Aluminum trichloride	alcl3
640	BBr₃	Boron tribromide	bbr3
641	AlBr₃	Aluminum Bromide	albr3
642	ClO₃	Chlorine trioxide	clo3
643	ClO₃^-	chlorate anion	clo3-
644	BrO₃^-	Bromate anion	bro3-
645	CCl₃	Trichloromethyl radical	ccl3
646	CCl₃^-	Trichloromethyl anion	ccl3-
647	CCl₃⁺	Trichloromethyl cation	ccl3+
648	SiCl₃	trichlorosilyl radical	sicl3
649	SiCl₃⁺	trichlorosilyl cation	sicl3+
650	FOOF	Perfluoroperoxide	foof
651	F₂SO	Thionyl Fluoride	f2so
652	FSSF	Difluorodisulfane	fssf
653	SOCl₂	thionyl chloride	socl2
654	SeOCl₂	selenium oxychloride	seocl2
655	NF₃^-	Nitrogen trifluoride anion	nf3-
656	NF₃⁺	Nitrogen trifluoride cation	nf3+
657	PF₃	Phosphorus trifluoride	pf3
658	AsF₃	Arsenic trifluoride	asf3
659	PCl₃	Phosphorus trichloride	pcl3
660	SbF₃	Antimony Trifluoride	sbf3
661	SbCl₃	Antimony Trichloride	sbcl3
662	PBr₃	Phosphorus tribromide	pbr3
663	AsBr₃	Arsenic tribromide	asbr3
664	NI₃	Nitrogen triiodide	ni3
665	PI₃	Phosphorus triiodide	pi3
666	ClSSCl	Disulfur dichloride	s2cl2
667	SF₃	Sulfur trifluoride	sf3
668	BrF₃	Bromine trifluoride	brf3
669	IF₃	iodone trifluoride	if3
670	CHF₂Cl	difluorochloromethane	chf2cl
671	CHFCl₂	fluorodichloromethane	chfcl2
672	CDCl₃	trichloromethane-d	cdcl3
673	CHCl₃	Chloroform	chcl3
674	SiHCl₃	Trichlorosilane	sihcl3
675	CHF₂I	difluoroiodomethane	chf2i
676	CHFClI	fluorochloroiodomethane	chfcli
677	CHCl₂I	dichloroiodomethane	chcl2i
678	CHClBr₂	Methane, dibromochloro-	chclbr2
679	CHBr₃	bromoform	chbr3
680	CHI₃	Iodoform	chi3
681	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
682	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
683	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
684	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
685	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
686	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
687	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
688	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
689	CH₃COF	Acetyl fluoride	ch3cof
690	CH₃COCl	Acetyl Chloride	ch3cocl
691	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
692	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
693	CH₂CFCH₃	2-fluoropropene	2fpro
694	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
695	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
696	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
697	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
698	CH₃CH₂CH₂Br	n-propyl bromide	prbr
699	CH₃CHBrCH₃	i-propyl bromide	iprbr
700	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
701	C₅H₅	cyclopentadienyl radical	c5h5
702	C₅H₅^-	cylopentadienyl anion	c5h5-
703	C₅H₆	1,3-Cyclopentadiene	c542927
704	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
705	C₅H₆	3-Penten-1-yne, (E)-	c2004695
706	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
707	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
708	C₅H₆	Cyclopropylacetylene	c6746947
709	C₅H₇	1,3-pentadienyl radical	pdyl
710	C₅H₇	cyclopentenyl radical	cpyl
711	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
712	C₅H₈	1,2-Pentadiene	c591957
713	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
714	C₅H₈	1,3-Pentadiene, (E)-	c2004708
715	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
716	C₅H₈	1,4-Pentadiene	c591935
717	C₅H₈	1-pentyne	a1pentyne
718	C₅H₈	2,3-Pentadiene	c591968
719	C₅H₈	Cyclobutane, methylene-	c1120565
720	C₅H₈	Cyclopentene	c142290
721	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
722	C₅H₁₀	1-Butene, 2-methyl-	c563462
723	C₅H₁₀	2-Butene, 2-methyl-	c513359
724	C₅H₁₀	2-Pentene, (E)-	c646048
725	C₅H₁₀	2-Pentene, (Z)-	c627203
726	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
727	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
728	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
729	C₅H₁₂	Butane, 2-methyl-	buta2
730	C₅H₁₂	Pentane	pentane
731	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
732	Si(CH₃)₄	tetramethylsilane	tms
733	N₂O₃	Dinitrogen trioxide	n2o3
734	C₃H₂N₂	Malononitrile	c3h2n2
735	C₂H₃N₃	1H-1,2,4-Triazole	c288880
736	C₃H₄N₂	1H-Pyrazole	1hpyraz
737	C₄H₅N	(E)-2-Butenenitrile	c627269
738	C₄H₅N	(Z)-2-Butenenitrile	c1190767
739	C₄H₅N	2H-pyrrole	pyrrole2
740	C₄H₅N	3H-pyrrole	pyrrole3
741	C₄H₅N	Cyclopropanecarbonitrile	c5500210
742	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
743	C₃H₆N₂	3-Aminopropionitrile	c151188
744	C₅H₈	Bicyclo[2.1.0]pentane	c185944
745	C₅H₈	Spiropentane	c157404
746	C₄H₉N	Cyclobutylamine	cbam
747	C₄H₉N	Pyrrolidine	pyrrolidine
748	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
749	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
750	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
751	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
752	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
753	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
754	C₃O₂⁺	Carbon suboxide cation	c3o2+
755	CaCO₃	Calcium Carbonate	caco3
756	ONONO	Nitrosyl nitrite	onono
757	PO₄^---	phosphate	po4---
758	SO₄^--	sulfate	so4--
759	HOONO₂	peroxy nitric acid	hoono2
760	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
761	C₃H₂O₂	Propiolic acid	c3h2o2
762	CHOCOOH	oxo acetic acid	oaa
763	H₂SO₄	Sulfuric acid	h2so4
764	H₂SeO₄	Selenic acid	h2seo4
765	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
766	CH₃NO₃	Methyl nitrate	ch3no3
767	H₃PO₄	Phosphoric Acid	h3po4
768	C₄H₄O	Furan	furan
769	C₄H₄O⁺	Furan cation	furan+
770	C₄H₄S	Thiophene	furans
771	C₃H₄O₂	β–Propiolactone	beta
772	C₃H₄O₂	2-Propenoic acid	propenoic2
773	C₃H₄O₂	Methyl glyoxal	megly
774	C₃H₄O₂	propanedial	propanedial
775	C₃H₄O₂	propenalol	propenalol
776	HOCHCCHOH	allenediol	aldiol
777	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
778	C₂H₄O₃	trioxolane124	triox
779	HOCH₂COOH	Hydroxyacetic acid	hac
780	CH₂CHCONH₂	Acrylamide	c79061
781	CH₅N₃S	Hydrazinecarbothioamide	c79196
782	H₂NCH₂COOH	Glycine	glycine
783	C₄H₆O	cis-2-butenal	butenal2c
784	C₄H₆O	Cyclobutanone	cbutone
785	C₄H₆O	Furan, 2,3-dihydro-	furan23h
786	C₄H₆O	Furan, 2,5-dihydro-	furan25h
787	CH₂CHOCHCH₂	Vinyl ether	vinylether
788	CHOCHCHCH₃	2-Butenal	butenal2
789	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
790	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
791	C₂H₆N₂O	Urea, methyl-	c598505
792	C₃H₆O₂	1,3-Dioxolane	dioxolane
793	CH₃COOCH₃	methyl acetate	aame
794	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
795	C₃H₇NO	dimethylformamide	dmf
796	C₃H₇NO	Propanamide	propanam
797	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
798	C₄H₈O	Cyclobutanol	c2919235
799	C₄H₈O	Furan, tetrahydro-	thf
800	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
801	CH₃COCH₂CH₃	2-Butanone	buta2one
802	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
803	CHOCH₂CH₂CH₃	Butanal	butanal
804	C₃H₈O₂	1,3-Propanediol	c504632
805	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
806	C₃H₈O₂	Methane, dimethoxy-	c109875
807	C₃H₈O₂	Propylene glycol	c57556
808	C₃H₈S₂	1,3-Propanedithiol	c109808
809	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
810	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
811	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
812	C₄H₁₀O	Propane, 2-methoxy-	c598538
813	C₄H₁₀O⁺	1-Butanol cation	butanol1+
814	C₂H₅SC₂H₅	Diethyl sulfide	etset
815	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
816	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
817	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
818	FNO₃	Fluorine nitrate	fno3
819	ClONO₂	Chlorine nitrate	clono2
820	TiCl₄	Titanium tetrachloride	ticl4
821	ClO₄^-	perchlorate anion	clo4-
822	BF₄^-	tetrafluoroboron anion	bf4-
823	ClFO₃	Perchloryl fluoride	clfo3
824	SO₂F₂	Sulfuryl fluoride	so2f2
825	SO₂Cl₂	Sulfuryl chloride	so2cl2
826	F₃NO	Nitrogen trifluoride oxide	f3no
827	F₃PO	Phosphoryl fluoride	pf3o
828	Cl₃PO	Phosphoryl chloride	pcl3o
829	CF₄	Carbon tetrafluoride	cf4
830	SiF₄	Silicon tetrafluoride	sif4
831	CFCl₃	Trichloromonofluoromethane	cfcl3
832	CCl₄⁺	Carbon tetrachloride cation	ccl4+
833	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
834	SiCl₄	Silane, tetrachloro-	sicl4
835	CF₃I	trifluoroiodomethane	cf3i
836	CBrCl₃	Methane, bromotrichloro-	cbrcl3
837	GeCl₄	Germanium Tetrachloride	gecl4
838	CCl₃I	trichloroiodomethane	ccl3i
839	CFClBrI	fluorochlorobromoiodomethane	cfclbri
840	CF₂I₂	difluorodiiodomethane	cf2i2
841	CCl₂I₂	dichlorodiiodomethane	ccl2i2
842	CBr₃I	tribromoiododmethane	cbr3i
843	CI₄	tetraiodomethane	ci4
844	SiI₄	silicon tetraiodide	sii4
845	C₂HF₃	Trifluoroethylene	c2hf3
846	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
847	CHClCCl₂	Trichloroethylene	chclccl2
848	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
849	HClO₄	perchloric acid	hclo4
850	HSO₃F	Fluorosulfonic acid	hso3f
851	CF₃OH	trifluoromethanol	cf3oh
852	CHClCCHCl	1,3-dichloroallene	chclcchcl
853	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
854	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
855	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
856	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
857	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
858	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
859	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
860	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
861	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
862	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
863	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
864	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
865	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
866	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
867	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
868	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
869	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
870	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
871	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
872	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
873	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
874	C₄H₉F	1-fluorobutane	butaf1
875	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
876	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
877	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
878	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
879	XeF₄	Xenon tetrafluoride	xef4
880	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
881	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
882	C₆H₄	Benzyne	benzyne
883	C₆H₅	phenyl	phenyl
884	C₆H₅^-	phenyl anion	phenyl-
885	C₆H₆	2,4-Hexadiyne	hexadiyne
886	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
887	C₆H₆⁺	Benzene cation	c6h6+
888	C₆H₈	(E)-hexa-1,3,5-triene	c821078
889	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
890	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
891	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
892	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
893	C₆H₈	3-Methylenecyclopentene	c930267
894	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
895	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
896	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
897	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
898	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
899	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
900	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
901	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
902	C₆H₁₀	1-Hexyne	hexyne1
903	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
904	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
905	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
906	C₆H₁₀	2-Hexyne	c764352
907	C₆H₁₀	cyclohexene	cyclohexene
908	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
909	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
910	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
911	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
912	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
913	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
914	C₆H₁₂	(E)-2-Hexene	e2hexene
915	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
916	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
917	C₆H₁₂	(Z)-hex-2-ene	z2hexene
918	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
919	C₆H₁₂	3-methylenepentane	c760214
920	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
921	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
922	C₆H₁₂	Cyclohexane	cyclohexane
923	C₆H₁₂	Cyclopentane, methyl-	c96377
924	C₆H₁₂	Ethylcyclobutane	c4806615
925	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
926	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
927	C₆H₁₄	Hexane	hexane
928	C₆H₁₄	Pentane, 2-methyl-	penta2
929	C₆H₁₄	Pentane, 3-methyl-	penta3
930	C₄N₂	2-Butynedinitrile	c4n2
931	C₂H₂N₄	sym-tetrazine	ttz
932	C₃H₃N₃	1,3,5-Triazine	triazine135
933	CH₃N₅	5-Aminotetrazole	c4418615
934	C₄H₄N₂	1,3-Diazine	diazine13
935	C₄H₄N₂	Pyrazine	pyrazine
936	C₄H₄N₂	Pyridazine	pyridazine
937	C₄H₄N₂	Succinonitrile	c110612
938	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
939	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
940	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
941	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
942	C₅H₅N	E-2,4-pentadienenitrile	bdcn
943	C₅H₅N	Pyridine	pyridine
944	B₃N₃H₆	borazine	borazine
945	C₆H₆	Fulvene	fulvene
946	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
947	C₅H₇N	(E)-2-Pentenenitrile	c26294984
948	C₅H₇N	(E)-3-Pentenenitrile	c16529661
949	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
950	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
951	C₅H₇N	Cyclobutanecarbonitrile	c4426113
952	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
953	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
954	C₅H₉N	Pentanenitrile	c110598
955	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
956	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
957	C₅H₁₁N	Cyclopentanamine	cypentam
958	C₅H₁₁N	Piperidine	piper
959	C₄H₁₂N₂	1,2-Butanediamine	c4426486
960	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
961	Li₂CO₃	Lithium Carbonate	li2co3
962	Na₂CO₃	Sodium Carbonate	na2co3
963	C₂O₄^--	oxalate anion	c2o4
964	N₂O₄	Dinitrogen tetroxide	n2o4
965	C₂H₃NO₃	Oxamic acid	oxamic
966	C₄H₄O₂	2(5H)-Furanone	furanone
967	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
968	C₂H₄N₂O₂	Oxalamide	oxalamide
969	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
970	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
971	C₄H₅NO	3-Methylisoxazole	isox3m
972	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
973	C₄H₅NS	4-Methylthiazole	c693958
974	C₅H₆O	2-methylfuran	furan2m
975	C₅H₆O	3-Methylfuran	furan3m
976	C₅H₆S	Thiophene, 2-methyl-	c554143
977	C₅H₆S	Thiophene, 3-methyl-	c616444
978	C₄H₆O₂	2,3-Butanedione	c431038
979	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
980	C₄H₆O₂	Crotonic Acid	crot
981	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
982	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
983	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
984	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
985	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
986	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
987	C₄H₆OS	Vinyl sulfoxide	c1115157
988	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
989	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
990	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
991	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
992	C₄H₇NO	2-Pyrrolidinone	c616455
993	C₄H₇NO	Ethoxyacetonitrile	etoaccn
994	C₄H₇NO	Methacrylamide	c79390
995	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
996	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
997	C₃H₇ONO	Propyl nitrite	prono
998	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
999	CH₃CH(NH₂)COOH	Alanine	alanine
1000	CH₃NHCH₂COOH	Sarcosine	sarcosine
1001	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1002	NH₂COOC₂H₅	Urethane	urethane
1003	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1004	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1005	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1006	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1007	C₄H₈O₂	1,3-Dioxane	dioxan13
1008	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1009	C₄H₈O₂	1,4-Dioxane	dioxan14
1010	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1011	C₄H₈OS	s-Ethyl thioacetate	c625605
1012	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1013	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1014	C₄H₉NO	Butanamide	c541355
1015	C₄H₉NO	Propanamide, 2-methyl-	c563837
1016	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1017	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1018	C₅H₁₀O	2-Pentanone	mpk
1019	C₅H₁₀O	Cyclopentanol	c96413
1020	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1021	C₅H₁₀O	Pentanal	pal
1022	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1023	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1024	C₅H₁₀S	Cyclopentanethiol	c1679078
1025	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1026	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1027	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1028	C₄H₁₀O₂	1,3-Butanediol	budiol13
1029	C₄H₁₀O₂	1,4-Butanediol	budiol14
1030	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1031	C₄H₁₀OS	Diethyl sulfoxide	c70291
1032	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1033	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1034	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1035	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1036	C₅H₁₂O	1-Pentanol	pentanol1
1037	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1038	C₅H₁₂O	2-Pentanol	peol2
1039	C₅H₁₂O	3-Pentanol	pentan3ol
1040	C₅H₁₂O	Butane, 1-methoxy-	meobu
1041	C₅H₁₂O	Propane, 1-ethoxy-	proet
1042	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1043	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1044	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1045	C₅H₁₂S	1-Pentanethiol	c110667
1046	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1047	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1048	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1049	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1050	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1051	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1052	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1053	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1054	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1055	B₂F₄	Diboron tetrafluoride	b2f4
1056	C₂F₄	Tetrafluoroethylene	c2f4
1057	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1058	C₂FCl₃	fluorotrichloroethene	c2fcl3
1059	C₂Cl₄	Tetrachloroethylene	c2cl4
1060	AsF₅	Arsenic pentafluoride	asf5
1061	PCl₅	Phosphorus pentachloride	pcl5
1062	SF₅	Sulfur pentafluoride	sf5
1063	SbCl₅	Antimony pentachloride	sbcl5
1064	BrF₅	bromine pentafluoride	brf5
1065	ClF₅	chlorinepentafluoride	clf5
1066	IF₅	pentafluoroiodine	if5
1067	CF₃CHO	trifluoroacetaldehyde	cf3cho
1068	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1069	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1070	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1071	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1072	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1073	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1074	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1075	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1076	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1077	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1078	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1079	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1080	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1081	C₆H₅CH₃	toluene	toluene
1082	C₇H₈	cycloheptatriene	cht
1083	C₇H₈	Norbornadiene	norbor
1084	C₇H₈	Quadricyclane	qucy
1085	C₇H₁₂	Norbornane	nor
1086	C₇H₁₄	cycloheptane	c7h14
1087	C₇H₁₆	2-methylhexane	2mhex
1088	C₇H₁₆	3-methylhexane	hex3m
1089	C₇H₁₆	heptane	heptane
1090	C₆H₇N	2-Methylpyridine	mp
1091	C₆H₅NH₂	aniline	aniline
1092	C₆H₁₃N	2-Methylpiperidine	pip2m
1093	C₆H₁₃N	cyclohexanamine	cham
1094	C₆H₁₅N	triethylamine	tea
1095	N₂O₅	Dinitrogen pentoxide	n2o5
1096	C₄H₂O₃	Maleic Anhydride	malan
1097	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1098	C₆H₅O	phenoxy radical	phenoxy
1099	C₅H₅NO	2(1H)-Pyridinone	c72762006
1100	C₅H₅NO	2(3H)-Pyridinone	c9000048
1101	C₅H₅NO	2(5H)-Pyridinone	c9000037
1102	C₅H₅NO	2-Pyridinol	c109104
1103	C₅H₅NO	3(2H)-Pyridinone	c9000004
1104	C₅H₅NO	3(4H)-Pyridinone	c9000026
1105	C₅H₅NO	3(6H)-Pyridinone	c9000015
1106	C₅H₅NO	3-Pyridinol	c109002
1107	C₅H₅NO	4(1H)-Pryidinone	c9000060
1108	C₅H₅NO	4(3H)-Pryidinone	c9000059
1109	C₅H₅NO	4-Pyridinol	c626642
1110	C₆H₅OH	phenol	phenol
1111	C₆H₆O	2,4-Cyclohexadienone	c24599573
1112	C₆H₅SH	Benzenethiol	phsh
1113	C₄H₈O₂S	Sulfolane	sulfolane
1114	CH(C₂H₃)₃	trivinyl methane	tvm
1115	C₆H₁₀O	cyclohexanone	chexo
1116	C₆H₁₂O	hexanal	c6h12o
1117	C₃H₇OC₃H₇	di-n-propyl ether	propr
1118	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1119	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1120	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1121	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1122	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1123	C₆H₅F	Fluorobenzene	bzf
1124	C₆H₅Cl	chlorobenzene	bzcl
1125	C₆H₅Br	bromobenzene	bzbr
1126	C₆H₅CCH	phenylacetylene	phac
1127	C₈H₆	benzocyclobutadiene	bcbd
1128	C₈H₆	Pentalene	pentalene
1129	C₆H₅CHCH₂	Styrene	styrene
1130	C₈H₈	cyclooctatetraene	cot
1131	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1132	CH₃C₆H₄CH₃	meta-xylene	mxylene
1133	CH₃C₆H₄CH₃	paraxylene	pxylene
1134	C₈H₁₈	Octane	c8h18
1135	C₆H₅CN	phenyl cyanide	phcn
1136	C₄O₄^--	squarate dianion	c4o4--
1137	S₈	Octasulfur	s8
1138	C₆H₄O₂	parabenzoquinone	pbq
1139	C₄H₄N₂O₂	Uracil	uracil
1140	C₆H₅OCH₃	Anisole	anisole
1141	C₆H₁₂O₂	Methyl pivalate	c598981
1142	C₆H₁₂O₂	Hexanoic acid	hexa
1143	C₄F₄	tetrafluorcyclobutadiene	c4f4
1144	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1145	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1146	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1147	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1148	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1149	C₂F₆	hexafluoroethane	c2f6
1150	IF₇	Iodine heptafluoride	if7
1151	C₆H₄F₂	metadifluorobenzene	mdfb
1152	C₆H₄F₂	orthodifluorobenzene	odfb
1153	C₉H₈	Indene	indene
1154	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1155	C₉H₁₂	n-propyl benzene	prbz
1156	C₅H₄N₄	purine	purine
1157	C₈H₇N	Indole	indole
1158	C₆H₅NO₂	Nitrobenzene	c6h5no2
1159	C₆H₅COOH	benzoic acid	benzo
1160	CH₃COC₆H₅	acetophenone	acph
1161	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1162	C₁₀H₁₆	adamantane	adamantane
1163	C₆N₄	Tetracyanoethylene	tcne
1164	C₆N₄^-	tetracyanoethylene anion	tcne-
1165	C₄F₆	perfluorobutadiene	c4f6
1166	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1167	C₃F₈	perfluoropropane	c3f8
1168	Fe(CO)₅	Iron pentacarbonyl	ipc
1169	Fe(C₅H₅)₂	ferrocene	fecp2
1170	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1171	C₁₂H₈	Acenaphthylene	acenaph
1172	C₁₂H₁₀	biphenyl	biphenyl
1173	C₁₂H₁₀	Heptalene	heptalene
1174	C₆F₆	hexafluorobenzene	c6f6
1175	C₁₄H₁₀	Anthracene	anth
1176	C₁₄H₁₀	Phenanthrene	phenanthrene
1177	C₁₆H₁₀	Pyrene	pyrene
1178	C₁₈H₁₂	Tetracene	tetracene
1179	C₆₀	Buckminsterfullerene	c60

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