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

List of which calculations are completed at B2PLYP=FULL /aug-cc-pVDZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	BeH	beryllium monohydride	²Σ	C_∞v
14	MgH	magnesium monohydride	²Σ	C_∞v
15	TiH	Titanium monohydride	⁴Φ	C_∞v
16	ZnH⁺	Zinc, protonated
17	BeH₂⁺	Beryllium dihydride cation
18	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
19	Al	Aluminum atom	²P	K_h
20	Al^-	Aluminum atom anion	³P	K_h
21	Al⁺	Aluminum atom cation	¹S	K_h
22	Sc	Scandium atom	²D	K_h
23	Sc⁺	Scandium cation	³D	K_h
24	Ga	Gallium atom	²P
25	Ga^-	Gallium atom anion	³P	O_h
26	Ga⁺	Gallium atom cation	¹S
27	BH	Boron monohydride	¹Σ	C_∞v
28	BH	Boron monohydride	³Π	C_∞v
29	ScH	Scandium monohydride	¹Σ	C_∞v
30	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
31	GaH	Gallium monohydride	¹Σ	C_∞v
32	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
33	BH₃⁺	boron trihydride cation	²B₂	C_2v
34	BH₃⁺	boron trihydride cation		C_2v
35	AlH₃	aluminum trihydride	¹A₁^'	D_3h
36	AlH₃^-	aluminum trihydride anion		C_3v
37	ScH₃	Scandium trihydride	¹A₁^'	D_3h
38	ScH₃	Scandium trihydride	¹A₁	C_3v
39	BH₄	borohydride	²B₂	C_2v
40	BH₄^-	borohydride anion	¹A₁	T_d
41	C	Carbon atom	³P₀	K_h
42	C^-	Carbon atom anion	²D	K_h
43	Si	Silicon atom	³P	K_h
44	Si	Silicon atom	¹S	K_h
45	Si^-	Silicon atom anion	⁴S	K_h
46	Ge	Germanium atom	³P	K_h
47	Ge^-	Germanium anion	⁴S	K_h
48	Ge⁺	Germanium cation	²P	K_h
49	CH	Methylidyne	²Π_1/2	C_∞v
50	SiH	Silylidyne	²Π	C_∞v
51	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
52	GeH	germylidene	²Π	C_∞v
53	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
54	CH₂	Methylene	³B₁	C_2v
55	CH₂	Methylene	³Σ_G	D_∞h
56	CH₂	Methylene	¹A₁	C_2v
57	CH₂^-	methylene anion	²B₁	C_2v
58	CH₂⁺	methylene cation	²A₁	C_2v
59	CH₂⁺	methylene cation	²Π	D_∞h
60	GeH₂	germylene	¹A₁	C_2v
61	CH₃	Methyl radical	²A₁	D_3h
62	CH₃^-	methyl anion	¹A₁	C_3v
63	CH₃⁺	methyl cation	¹A₁^'	D_3h
64	SiH₃	Silyl radical	²A₁	C_3v
65	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
66	GeH₃	Germyl radical	²A₁	C_3v
67	GeH₃⁺	germyl cation	¹A₁^'	D_3h
68	CH₄	Methane	¹A₁	T_d
69	CH₄^-	Methane anion	²A₁	T_d
70	CH₄^-	Methane anion	²A₁	C_3v
71	SiH₂D₂	silane-d2
72	SiH₄	Silane	¹A₁	T_d
73	GeH₄	Germane	¹A₁	T_d
74	SiH₅⁺	Silane, protonated
75	N	Nitrogen atom	⁴S	K_h
76	P	Phosphorus atom	⁴S	K_h
77	V	Vanadium atom	⁴F	K_h
78	V⁺	Vanadium atom cation	⁵D	K_h
79	As	Arsenic atomic	⁴S	K_h
80	As^-	Arsenic anion	³P	K_h
81	As⁺	Arsenic cation	³P	K_h
82	PH	phosphorus monohydride	³Σ^-	C_∞v
83	AsH	Arsenic monohydride	³Σ	C_∞v
84	NH₂	Amino radical	²B₁	C_2v
85	NH₂⁺	Amino cation	³B₁	C_2v
86	NH₂⁺	Amino cation	¹A₁	C_2v
87	NH₃	Ammonia	¹A₁	C_3v
88	NH₃^-	Ammonia anion	²A₁	C_3v
89	NH₃⁺	ammonia cation	²A₂^"	D_3h
90	PH₃	Phosphine	¹A₁	C_3v
91	PH₃⁺	Phosphine cation	²A₁	C_3v
92	AsH₃	Arsine	¹A₁	C_3v
93	AsH₃⁺	Arsine cation	²A₁	C_3v
94	AsH₄⁺	Arsonium
95	NH₄	Ammonium radical
96	NH₄⁺	ammonium cation	¹A₁	T_d
97	PH₄	Phosphoranyl radical
98	PH₄⁺	phosphonium cation
99	O	Oxygen atom	³S	K_h
100	S	Sulfur atom	³P	K_h
101	S	Sulfur atom
102	S^-	Sulfur atom anion	²P	K_h
103	S⁺	Sulfur atom cation	⁴S	K_h
104	Se	Selenium atom	³P	K_h
105	Se^-	Selenium atom anion	²P	K_h
106	Se⁺	Selenium atom cation	⁴S	K_h
107	OH	Hydroxyl radical	²Π	C_∞v
108	OH^-	hydroxide anion	¹Σ	C_∞v
109	OH⁺	hydoxyl cation	³Σ	C_∞v
110	HS	Mercapto radical	²Π	C_∞v
111	HS^-	mercapto anion	¹Σ	C_∞v
112	HS⁺	sulfur monohydride cation	³Σ	C_∞v
113	CrH	Chromium hydride	⁶Σ	C_∞v
114	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
115	HSe	Selenium monohydride	²Π	C_∞v
116	HSe^-	selenium monohydride anion	¹Σ	C_∞v
117	HSe⁺	selenium monohydride cation	³Σ	C_∞v
118	H₂O	Water	¹A₁	C_2v
119	H₂O^-	water anion	²A₁	C_2v
120	H₂O^-	water anion	²A^'	C_s
121	H₂O⁺	water cation	²B₁	C_2v
122	HDO	Water-d1	¹A₁	C_2v
123	H₂S	Hydrogen sulfide	¹A₁	C_2v
124	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
125	H₂Se	Hydrogen selenide	¹A₁	C_2v
126	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
127	H₃O⁺	hydronium cation	¹A₁	C_3v
128	H₃S⁺	Sulfonium cation	¹A₁	C_3v
129	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
130	F	Fluorine atom	²P	K_h
131	F^-	Fluorine atom anion	¹S	K_h
132	F⁺	Fluorine atom cation	³S	K_h
133	F⁺	Fluorine atom cation	¹D	K_h
134	Cl	Chlorine atom	²P	K_h
135	Cl^-	Chlorine atom anion	¹S	K_h
136	Cl⁺	Chlorine atom cation	³P	K_h
137	Cl⁺	Chlorine atom cation	¹D	K_h
138	Br	Bromine atom	²P	K_h
139	Br^-	Bromine atom anion	¹S	K_h
140	Br⁺	Bromine atom cation	³P	K_h
141	HF	Hydrogen fluoride	¹Σ	C_∞v
142	HF^-	hydrogen fluoride anion	²Σ	C_∞v
143	HF⁺	hydrogen fluoride cation	²Π	C_∞v
144	HCl	Hydrogen chloride	¹Σ	C_∞v
145	HCl^-	hydrogen chloride anion	²Σ	C_∞v
146	HCl⁺	hydrogen chloride cation	²Π	C_∞v
147	HBr	hydrogen bromide	¹Σ	C_∞v
148	HBr^-	hydrogen bromide anion	²Σ	C_∞v
149	HBr⁺	hydrogen bromide cation	²Π	C_∞v
150	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
151	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
152	Ne	Neon atom	¹S	K_h
153	Ne	Neon atom
154	Kr	Krypton atom	¹S	K_h
155	Kr⁺	Krypton cation	²P	K_h
156	HeLi⁺	Helium Lithium cation
157	NeH	neon hydrogen	²Σ	C_∞v
158	ArH⁺	Argon hydride cation	¹Σ	C_∞v
159	KrH⁺	Protonated Krypton	¹Σ	C_∞v
160	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
161	NaLi	lithium sodium	¹Σ	C_∞v
162	Na₂	Sodium diatomic	¹Σ_g	D_∞h
163	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
164	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
165	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
166	BeMg	Beryllium Magnesium	¹Σ	C_∞v
167	LiB	Lithium boride	³Π	C_∞v
168	LiAl	Lithium Aluminum
169	NaAl	Sodium aluminum	¹Σ	C_∞v
170	BeB	Beryllium monoboride	²Π	C_∞v
171	B₂	Boron diatomic	³Σ_g	D_∞h
172	B₂	Boron diatomic	¹Σ_g	D_∞h
173	B₂	Boron diatomic	⁵Σ_u	D_∞h
174	B₂⁺	Boron diatomic cation	²Π	D_∞h
175	BAl	Boron Aluminum	³Σ	C_∞v
176	BGa	Boron Gallium	³Σ	C_∞v
177	AlGa	Aluminum Gallium	³Σ	C_∞v
178	AlGa	Aluminum Gallium	¹Σ	C_∞v
179	Ga₂	Gallium diatomic	³P_iu
180	HBBH	Diborane(2)	³Σ_G	D_∞h
181	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
182	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
183	B₂H₆	Diborane	¹A_g	D_2h
184	B₂H₆⁺	Diborane cation
185	Al₂H₆	dialane	¹A_G	D_2h
186	Ga₂H₆	digallane	¹A_G	D_2h
187	BeC	Beryllium Carbide	³Σ^-	C_∞v
188	BeC	Beryllium Carbide
189	AlC	Aluminum carbide	⁴Σ	C_∞v
190	BSi	Boron silicide	⁴Σ	C_∞v
191	BSi	Boron silicide	²Σ	C_∞v
192	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
193	C₂	Carbon diatomic	³Σ_g^-
194	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
195	SiC	silicon monocarbide	³Σ	C_∞v
196	SiC	silicon monocarbide	¹Σ	C_∞v
197	GeC	Germanium monocarbide	¹Σ	C_∞v
198	SiGe	Silicon Germanium
199	C₂H	Ethynyl radical	²Σ	C_∞v
200	C₂H^-	Ethynyl anion	¹Σ	C_∞v
201	C₂H₂	Acetylene	¹Σ_g	D_∞h
202	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
203	C₂H₂⁺	acetylene cation
204	H₂CC^-	vinylidene anion
205	HCCH^-	acetylene anion
206	HCCH^-	acetylene anion
207	Si₂H₂	disilyne
208	Si₂H₂	disilyne
209	Si₂H₂	disilyne
210	Si₂H₂	disilyne
211	CH₃Li	methyl lithium	¹A₁	C_3v
212	CH₂BH	methyleneborane	¹A₁	C_2v
213	C₂H₃	vinyl	²A^'	C_s
214	C₂H₃^-	vinyl anion	¹A^'	C_s
215	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
216	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
217	C₂H₄	Ethylene	¹A_g	D_2h
218	C₂H₄^-	Ethylene anion	²A_g	C_2h
219	C₂H₄⁺	Ethylene cation	²B₃	D₂
220	Si₂H₄	Disilene
221	Si₂H₄	Disilene
222	Si₂H₄	Disilene
223	CH₃BH₂	methylborane	¹A^'	C_s
224	C₂H₅	Ethyl radical	²A^'	C_s
225	C₂H₆	Ethane	¹A_1g	D_3d
226	Si₂H₆	disilane	¹E_u	D_3d
227	LiN	Lithium Nitride	³Σ	C_∞v
228	LiP	Lithium monophosphide
229	LiP	Lithium monophosphide
230	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
231	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
232	MgN	Magnesium Nitride
233	MgN	Magnesium Nitride
234	BP	Boron monophosphide	³Π	C_∞v
235	BP	Boron monophosphide	¹Σ	C_∞v
236	AlP	Aluminum monophosphide	³Σ	C_∞v
237	AlP	Aluminum monophosphide	³Π	C_∞v
238	AlP	Aluminum monophosphide	¹Σ	C_∞v
239	GaP	Gallium monophosphide	³Σ	C_∞v
240	GaP	Gallium monophosphide	¹Σ	C_∞v
241	GaAs	Gallium arsenide	³Π
242	GaAs	Gallium arsenide	¹Σ
243	BN	boron nitride	³Π	C_∞v
244	BN	boron nitride	¹Σ	C_∞v
245	CN	Cyano radical	²Σ	C_∞v
246	CN^-	cyanide anion	¹Σ	C_∞v
247	SiP	Silicon monophosphide	²Π	C_∞v
248	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
249	N₂	Nitrogen diatomic
250	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
251	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
252	PN	Phosphorus mononitride	¹Σ	C_∞v
253	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
254	HCN	Hydrogen cyanide	¹Σ	C_∞v
255	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
256	HNC⁺	hydrogen isocyanide cation
257	HCP⁺	Phosphaethyne cation
258	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
259	LiNH₂	lithium amide
260	HBNH	Boranimine	¹Σ	C_∞v
261	H₂NN	Isodiazene
262	N₂H₂	(E)-diazene	¹A_g	C_2h
263	N₂H₂	(Z)-Diazene	¹A₁	C_2v
264	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
265	CH₂NH	Methanimine	¹A^'	C_s
266	CH₂NH⁺	Methanimine cation
267	CHNH₂	aminomethylene
268	CHNH₂⁺	Aminocarbene cation
269	CH₂PH	Phosphaethene	¹A^'	C_s
270	BH₂NH₂	Boranamine
271	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
272	N₂H₄	Hydrazine	¹A	C₂
273	N₂H₄⁺	hydrazine cation	²A_G	C_2h
274	CH₃NH₂	methyl amine	¹A^'	C_s
275	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
276	SiH₃NH₂	Silane, amino
277	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
278	BH₃PH₃	borane phosphine
279	BH₃NH₃	borane ammonia	¹A₁	C_3v
280	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
281	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
282	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
283	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
284	N₂H₇⁺	ammonia ammonium dimer
285	LiO	lithium oxide	²Σ	C_∞v
286	LiS	Lithium monosulfide	²Π	C_∞v
287	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
288	NaO	sodium monoxide	²Σ	C_∞v
289	NaS	Sodium sulfide	²Π	C_∞v
290	LiSe	Lithium monoselenide
291	BO	boron monoxide	²Σ	C_∞v
292	ScO	Scandium monoxide	²Σ	C_∞v
293	GaO	Gallium monoxide	²Σ	C_∞v
294	GaS	Gallium monosulfide
295	CO	Carbon monoxide	¹Σ	C_∞v
296	CO^-	carbon monoxide anion	²Π	C_∞v
297	CO⁺	carbon monoxide cation	²Σ	C_∞v
298	SiO	Silicon monoxide	¹Σ	C_∞v
299	SiS	silicon monosulfide	¹Σ	C_∞v
300	TiO	Titanium monoxide	³Δ	C_∞v
301	CSe	Carbon monoselenide	¹Σ	C_∞v
302	GeO	Germanium monoxide	¹Σ	C_∞v
303	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
304	GeS	Germanium monosulfide	¹Σ	C_∞v
305	SiSe	Silicon Monoselenide
306	SiSe⁺	Silicon Monoselenide cation
307	GeSe	Germanium monoselenide
308	NO	Nitric oxide	²Π	C_∞v
309	NO^-	nitric oxide anion	³Σ	C_∞v
310	NO⁺	nitric oxide cation	¹Σ	C_∞v
311	NS	Mononitrogen monosulfide	²Π	C_∞v
312	PO	Phosphorus monoxide	²Π	C_∞v
313	PS	phosphorus sulfide	²Σ	C_∞v
314	VO	Vanadium monoxide	⁴Σ^-
315	NSe	Nitrogen monoselenide	²Π	C_∞v
316	AsS	Arsenic monosulfide	²Π	C_∞v
317	PSe	Phosphorus monoselenide	²Π	C_∞v
318	AsSe	Arsenic monoselenide	²Π	C_∞v
319	O₂	Oxygen diatomic	³Σ_g	D_∞h
320	O₂^-	oxygen diatomic anion	²Π	D_∞h
321	O₂^--	dioxygen dianion
322	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
323	SO	Sulfur monoxide	³Σ	C_∞v
324	SO	Sulfur monoxide	¹Σ	C_∞v
325	SO⁺	sulfur monoxide cation	²Π	C_∞v
326	S₂	Sulfur diatomic	³Σ_g	D_∞h
327	SeO	Selenium monoxide	³Σ	C_∞v
328	Se₂	Selenium diatomic	³Σ_g	D_∞h
329	LiOH	lithium hydroxide	¹Σ	C_∞v
330	BeOH	beryllium monohydroxide	²A^'	C_s
331	BeOH	beryllium monohydroxide	²Σ	C_∞v
332	HBO	Boron hydride oxide	¹Σ	C_∞v
333	HBS	hydrogen boron sulfide	¹Σ	C_∞v
334	COH	Hydroxymethylidyne
335	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
336	HCO	Formyl radical	²A^'	C_s
337	HCO^-	formyl anion	¹A^'	C_s
338	HCO⁺	Formyl cation	¹Σ	C_∞v
339	HNO	Nitrosyl hydride	¹A^'	C_s
340	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
341	NOH	Hydroxyimidogen	³A^"	C_s
342	NOH⁺	O-protonated nitric oxide	²A^'	C_s
343	HO₂	Hydroperoxy radical	²A^"	C_s
344	HO₂⁺	Hydroperoxy cation	³A^"	C_s
345	HSO⁺	Sulfur Monoxide, S-protonated
346	SOH	Sulfur Hydroxide
347	SOH⁺	Sulfur Monoxide, protonated
348	H₂CO	Formaldehyde	¹A₁	C_2v
349	H₂CO^-	formaldehyde anion	²A^'	C_s
350	H₂CO^-	formaldehyde anion
351	H₂CO⁺	formaldehyde cation	²B₂	C_2v
352	H₂CS	Thioformaldehyde	¹A₁	C_2v
353	H₂CS^-	thioformaldehyde anion
354	H₂CS^-	thioformaldehyde anion
355	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
356	H₂CSe	Selenoformaldehyde
357	H₂NO	nitroxide	²B₁	C_2v
358	H₂NO	nitroxide	²A^'	C_s
359	H₂O₂	Hydrogen peroxide	¹A	C₂
360	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
361	H₂OO	water oxide
362	HOSH	hydrogen thioperoxide
363	H₂S₂	Disulfane	¹A	C₂
364	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
365	H₂Se₂	hydrogen diselenide
366	CH₂OH	Hydroxymethyl radical	²A	C₁
367	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
368	CH₃O^-	methoxy anion	¹A₁	C_3v
369	CH₃O⁺	Methoxy cation	³A₁	C_3v
370	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
371	NH₂OH	hydroxylamine	¹A^'	C_s
372	NH₂OH⁺	Hydroxylamine cation
373	NH₂SH	Thiohydroxylamine
374	NH₂SH	Thiohydroxylamine
375	NH₃S	sulfidoazane
376	CH₃OH	Methyl alcohol	¹A^'	C_s
377	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
378	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
379	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
380	CH₃SH	Methanethiol	¹A^'	C_s
381	CH₃SH⁺	Methanethiol cation	²A^"	C_s
382	SiH₃OH	silanol
383	NH₂OH₂⁺	protonated hydroxylamine
384	NH₃OH⁺	N-protonated hydroxylamine
385	H₂OH₂O	water dimer	¹A^'	C_s
386	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
387	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
388	LiF	lithium fluoride	¹Σ	C_∞v
389	LiCl	lithium chloride	¹Σ	C_∞v
390	NaF	sodium fluoride	¹Σ	C_∞v
391	NaF⁺	sodium fluoride cation	²Σ	C_∞v
392	NaCl	Sodium Chloride	¹Σ	C_∞v
393	LiBr	Lithium Bromide	¹Σ	C_∞v
394	LiF⁺	lithium fluoride cation	²Π	C_∞v
395	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
396	TiCl	Titanium Monochloride	⁴Σ	C_∞v
397	ZnF	Zinc monofluoride	²Σ	C_∞v
398	BF	Boron monofluoride	¹Σ	C_∞v
399	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
400	AlCl	Aluminum monochloride	¹Σ	C_∞v
401	ScF	Scandium monofluoride	¹Σ	C_∞v
402	GaF	Gallium monofluoride	¹Σ	C_∞v
403	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
404	AlBr	Aluminum monobromide
405	GaCl	Gallium monochloride	¹Σ_G	C_∞v
406	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
407	GaBr	Gallium monobromide
408	CF	Fluoromethylidyne	²Π	C_∞v
409	SiF	silicon monofluoride	²Π	C_∞v
410	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
411	SiCl	Clorosilylidyne	²Π	C_∞v
412	CBr	Carbon monobromide	²Π	C_∞v
413	GeF	Germanium monofluoride	²Π	C_∞v
414	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
415	GeCl	Germanium monochloride	²Π	C_∞v
416	GeCl⁺	Germanium monochloride cation
417	SiBr	Silicon monobromide	²Π	C_∞v
418	SiBr⁺	Silicon monobromide cation
419	NCl	nitrogen monochloride	³Σ	C_∞v
420	AsF	Arsenic monofluoride	³Σ	C_∞v
421	AsCl	Arsenic monochloride	³Σ	C_∞v
422	PBr	Phosphorus monobromide
423	FO	Oxygen monofluoride	²Π	C_∞v
424	ClO	Monochlorine monoxide	²Π	C_∞v
425	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
426	SF	Monosulfur monofluoride	²Π	C_∞v
427	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
428	SCl	sulfur monochloride	²Π	C_∞v
429	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
430	BrO	Bromine monoxide	²Π	C_∞v
431	BrO⁺	Bromine monoxide cation
432	SeF	Selenium monofluoride	²Π	C_∞v
433	SBr	Sulfur monobromide radical
434	SBr⁺	Sulfur monobromide cation
435	SeCl	Selenium monochloride	²Π	C_∞v
436	SeBr	Selenium monobromide
437	BrCl	Bromine monochloride	¹Σ	C_∞v
438	F₂	Fluorine diatomic	¹Σ_g	D_∞h
439	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
440	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
441	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
442	ClF⁺	clorine monofluoride cation	²Π	C_∞v
443	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
444	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
445	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
446	BrF	Bromine monofluoride	¹Σ	C_∞v
447	Br₂	Bromine diatomic	¹Σ_g	D_∞h
448	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
449	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
450	HCF	Fluoromethylene	¹A^'	C_s
451	HCF	Fluoromethylene	³A^"	C_s
452	HSiF	fluorosilylene
453	HSiCl	Chlorosilylene
454	HSiBr	monobromosilylene
455	HOF	Hypofluorous acid	¹A^'	C_s
456	HOCl	hypochlorous acid	¹A^'	C_s
457	HOCl⁺	hypochlorous acid cation
458	HOBr	Hypobromous acid	¹A^'	C_s
459	F₂H⁺	Fluorine, protonated	¹A^'	C_s
460	ClFH⁺	Chlorine fluoride, F-protonated
461	FClH⁺	Chlorine fluoride, Cl-protonated
462	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
463	CH₂Br	bromomethyl radical
464	CH₂F	fluoromethyl radical	²A	C_s
465	CH₂F⁺	fluoromethyl cation
466	CH₂Cl⁺	chloromethyl cation
467	CH₂Cl	chloromethyl radical	²A^'	C_s
468	CH₂Cl	chloromethyl radical	²B₁	C_2v
469	NH₂Cl	chloramine	¹A^'	C_s
470	CH₃F⁺	methyl fluoride cation
471	CD₃F	methylfluoride-d3	¹A₁	C_3v
472	CH₃F	Methyl fluoride	¹A₁	C_3v
473	CH₃Cl	Methyl chloride	¹A₁	C_3v
474	CH₃Cl⁺	Methyl chloride cation
475	SiH₃F	monofluorosilane	¹A₁	C_3v
476	SiH₃Cl	chlorosilane	¹A₁	C₁
477	CH₃Br	methyl bromide	¹A₁	C_3v
478	GeH₃F	monofluorogermane
479	GeH₃Cl	monochlorogermane
480	SiH₃Br	bromosilane	¹A₁	C_3v
481	NH₃Cl⁺	protonated monochloroammonia
482	CH₃ClH⁺	methyl chloride, protonated
483	NH₄Cl	Ammonium chloride
484	LiNe⁺	Lithium Neon cation
485	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
486	Ar₂	Argon diatomic	¹S_g	D_∞h
487	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
488	Li₃	Lithium trimer	²B₂	C_2v
489	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
490	C₃	carbon trimer	¹Σ_g	D_∞h
491	C₃	carbon trimer	¹A₁	C_2v
492	SiC₂	Silicon dicarbide
493	C₃H₃	cyclopropenyl radical	²A^'	C_s
494	C₃H₄	cyclopropene	¹A₁	C_2v
495	CH₂CCH₂	allene	¹A₁	D_2d
496	CH₃CCH	propyne	¹A^'	C_3v
497	C₃H₅	Allyl radical	²A₂	C_2v
498	C₃H₅	Allyl radical	²A^"	C_s
499	C₃H₆	Cyclopropane	¹A₁^'	D_3h
500	CH₂CHCH₃	Propene	¹A^'	C_s
501	C₃H₇	n-Propyl radical	²A^"	C₁
502	C₃H₇⁺	cyclopropane, protonated
503	CH₃CHCH₃	Isopropyl radical	²A	C₂
504	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
505	C₃H₈	Propane	¹A₁	C_2v
506	Si₃H₈	trisilane
507	LiCN	lithium cyanide	¹Σ	C*V LiCN
508	LiCN	lithium cyanide	¹A^'	C_s
509	LiCN	lithium cyanide	¹Σ	C*V LiNC
510	NaCN	Sodium Cyanide	¹Σ	C_∞v
511	NaCN	Sodium Cyanide	¹A	C_s
512	NaCN	Sodium Cyanide	¹Σ	C_∞v
513	ZnCN	Zinc monocyanide	²Σ	C_∞v
514	ZnNC	Zinc isocyanide	²Σ	C_∞v
515	AlCN	Aluminum monocyanide
516	AlNC	Aluminum isocyanide
517	CNN	Diazocarbene
518	N₃	azide radical	²Π_g	D_∞h
519	N₃⁺	azide cation	³Σ_g	D_∞h
520	N₃⁺	azide cation	³Σ	C_∞v
521	HCCN	cyanomethylene	³A^"	C_s
522	HCCN	cyanomethylene	³Σ	C_∞v
523	HCCN	cyanomethylene
524	HN₃	hydrogen azide	¹A^'	C_s
525	HN₃⁺	Hydrazoic acid cation
526	HNCNH	diiminomethane	¹A	C₂
527	NH₂CN	cyanamide	¹A₁	C_2v
528	HNNNH⁺	1,2-Triazadienium
529	NH₂NN⁺	hydrazoic acid, protonated
530	CH₃CN	Acetonitrile	¹A₁	C_3v
531	CH₃CN^-	acetonitrile anion	²E	C_3v
532	CH₃CN^-	acetonitrile anion	²A^'	C_s
533	CHNCH₂	2H-Azirine
534	CHNHCH	1H-Azirine
535	H₂CCNH	Ethenimine
536	H₂CNCH	methyleneaminomethylene
537	HCCNH₂	Ethynamine
538	HCNCH₂⁺	2H-Azirine cation
539	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
540	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
541	NH₂CNH⁺	cyanamide, cn protonated
542	NH₃CN⁺	cyanamide, amine protonated
543	CH₂CHNH	vinylazine	²A^"	CS cis
544	CH₂CHNH	vinylazine	²A^"	CS trans
545	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
546	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
547	CH₃CH₂NH₂	Ethylamine
548	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
549	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
550	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
551	Li₂O	dilithium oxide	¹Σ_g	D_∞h
552	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
553	Li₂S	dilithium sulfide	¹A₁	C_2v
554	Na₂O	disodium monoxide	¹Σ_g	Linear
555	Na₂O	disodium monoxide	¹A₁	C_2v
556	Na₂S	Sodium sulfide
557	Na₂S	Sodium sulfide
558	LiO₂	Lithium dioxide
559	NaO₂	Sodium superoxide
560	CCO	Dicarbon monoxide	³Σ	C_∞v
561	CCO	Dicarbon monoxide	¹Π	C_∞v
562	NCO	isocyanato radical	²Π	C_∞v
563	N₂O	Nitrous oxide	¹Σ	C_∞v
564	N₂O^-	Nitrous oxide anion	²A^'	C_s
565	CO₂	Carbon dioxide	¹Σ_g	D_∞h
566	OCS	Carbonyl sulfide	¹Σ	C_∞v
567	CS₂	Carbon disulfide	¹Σ_g	D_∞h
568	CS₂^-	Carbon disulfide anion	²A₁	C_2v
569	TiO₂	Titanium dioxide	¹A₁	C_2v
570	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
571	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
572	OCSe	Carbonyl selenide	¹Σ	C_∞v
573	SCSe	Carbon sulfide selenide
574	CSe₂	Carbon diselenide	¹A₁	D_∞h
575	NO₂	Nitrogen dioxide	²A₁	C_2v
576	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
577	NSO	sulfinyl amidogen
578	SNO	Nitrogen oxide sulfide
579	O₃	Ozone	¹A₁	C_s
580	SO₂	Sulfur dioxide	¹A₁	C_2v
581	SSO	Disulfur monoxide	¹A^'	C_s
582	S₃	Sulfur trimer	¹A₁	C_2v
583	S₃	Sulfur trimer
584	S₃⁺	Sulfur trimer cation	²B₂	C_2v
585	SeO₂	Selenium dioxide	¹A₁	C_2v
586	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
587	HCCO	ketenyl radical	²Π	C_∞v
588	HCCO	ketenyl radical	²A^"	C_s
589	HCNO	fulminic acid	¹Σ	C_∞v
590	HCNO	fulminic acid	¹A^'	C_s
591	HNCS	Isothiocyanic acid
592	HSCN	thiocyanic acid	¹A^'	C_s
593	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
594	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
595	HOCO	Hydrocarboxyl radical	¹A^'	cis
596	HOCO	Hydrocarboxyl radical	¹A^'	trans
597	O₃H⁺	protonated ozone	¹A^'	C_s
598	O₃H⁺	protonated ozone
599	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
600	C₂H₂O	Oxirene	¹A₁	C_2v
601	CH₂CO	Ketene	¹A₁	C_2v
602	CH₂CS	Thioketene
603	Be(OH)₂	Beryllium hydroxide
604	NH₂NO	Nitrosamide	¹A	C₁
605	H₂COO	Dioxymethyl radical	²A^'	C_s
606	H₂COO⁺	dioxymethyl cation	²A^'	C_s
607	HCOOH	Formic acid	¹A^'	C_s
608	HCOOH	Formic acid
609	HSSSH	trisulfane	¹A^'	C_s
610	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
611	BH₃CO	Borane carbonyl	¹A₁	C_3v
612	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
613	CH₂COH⁺	ketene, protonated
614	CH₂NOH	formaldoxime	¹A^'	C_s
615	CH₃NO	nitrosomethane	¹A^'	C_s
616	CHONH₂	formamide	¹A^'	Planar
617	CHONH₂	formamide	¹A	Non-Planar
618	CNOH₃	1,2-oxaziridine	¹A	C₁
619	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
620	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
621	CHSNH₂	thioformamide
622	NHCHSH	Methanimidothioic acid
623	C₂H₄O	Ethylene oxide	¹A₁	C_2v
624	C₂H₄O⁺	ethylene oxide cation
625	CH₃CHO	Acetaldehyde	¹A^'	C_s
626	CH₃CHO⁺	acetaldehyde cation
627	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
628	C₂H₄S	Thiirane	¹A₁	C_2v
629	CH₂CHSH	Ethenethiol
630	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
631	NH₂CHOH⁺	Formamide, O-protonated
632	CH₃SSH	Hydrogen methyl disulfide
633	HSCH₂SH	Methanedithiol
634	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
635	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
636	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
637	NH₂CH₂OH	aminomethanol
638	CH₃CH₂OH	Ethanol	¹A^'	C_s
639	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
640	CH₃CH₂SH	ethanethiol	¹A^'	C_s
641	CH₃CH₂SH	ethanethiol	¹A	C₁
642	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
643	CH₃SCH₃⁺	dimethyl sulfide cation
644	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
645	CuF₂	Copper difluoride	²Π_g	D_∞h
646	CNF	iso cyanogen fluoride	¹Σ	C_∞v
647	BrCN	Cyanogen bromide	¹Σ	C_∞v
648	FBO	Boron monofluoride monoxide
649	BeBr₂	Beryllium bromide
650	FCO	Carbonyl fluoride	²A^'	C_s
651	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
652	ClCO	carbonyl monochloride	²A^'	C_s
653	BF₂	Boron difluoride radical	²A₁	C_2v
654	FNO	Nitrosyl fluoride	¹A^'	C_s
655	ClNO	Nitrosyl chloride	¹A^'	C_s
656	FNS	Thionitrosyl fluoride	¹A^'	C_s
657	FSN	Thiazyl fluoride	¹A^'	C_s
658	OPCl	Phosphorus oxychloride
659	CF₂	Difluoromethylene	¹A₁	D_∞h
660	CFCl	chlorofluoromethylene	¹A^'	C_s
661	SiF₂	Silicon difluoride	¹A₁	C_2v
662	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
663	GeCl₂	Germanium dichloride	¹A₁	C_2v
664	CBr₂	dibromomethylene	¹A₁	C_2v
665	CBr₂	dibromomethylene	³B₁	C_2v
666	FOO⁺	Fluorine dioxide cation
667	OClO	Chlorine dioxide	²B₁	D_∞h
668	OClO^-	Chlorine dioxide anion	¹A^'	C_s
669	ClSO	Sulfur chloride oxide	²A^"	C_s
670	BrOO	Bromine dioxide
671	OBrO	Bromine dioxide radical	²B₁	C_2v
672	PF₂	Phosphorus difluoride
673	PF₂⁺	Phosphorus difluoride cation
674	FClO	chlorosyl fluoride	¹A^'	C_s
675	ClOF	Chlorine hypofluorite	¹A^'	C_s
676	SF₂	sulfur difluoride	¹A₁	C_2v
677	SeF₂	Selenium difluoride
678	SeCl₂	Selenium Dichloride
679	SBr₂	Sulfur dibromide
680	SeBr₂	Selenium dibromide
681	Br₃^-	tribromide anion
682	SFCl	Sulfur chloride fluoride
683	HCCF	Fluoroacetylene	¹Σ	C_∞v
684	HCCCl	Chloroacetylene	¹Σ	C_∞v
685	HCCBr	bromoacetylene	¹Σ	C_∞v
686	HFCO⁺	formyl fluoride cation	²A^'	C_s
687	CHCl₂	dichloromethyl radical	²B₁	C_2v
688	CHCl₂	dichloromethyl radical	²A^'	C_s
689	CHF₂	difluoromethyl radical	²A	C_s
690	CHF₂⁺	difluoromethyl cation
691	CHFCl	Chlorofluoromethyl radical
692	CHFCl⁺	Chlorofluoromethyl cation
693	CHCl₂⁺	dichloromethyl cation
694	CHBr₂	dibromomethyl radical
695	NHF₂	difluoramine
696	NHCl₂	dichloroamine
697	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
698	SiH₂F₂	difluorosilane
699	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
700	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
701	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
702	CH₂Br₂	dibromomethane	¹A₁	C_2v
703	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
704	CH₃MgBr	Methyl Magnesium Bromide
705	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
706	CH₂FOH	fluoromethanol
707	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
708	CHClCH₃	1-chloroethyl radical	²A	C₁
709	C₂H₅Br	Ethyl bromide	¹A^'	C_s
710	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
711	C₄	Carbon tetramer	³Σ_g	D_∞h
712	C₄	Carbon tetramer
713	C₄H₂	Diacetylene	¹Σ_g	D_∞h
714	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
715	C₄H₄	Tetrahedrane
716	C₄H₆	1-Methylcyclopropene	¹A	C₁
717	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
718	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
719	C₄H₈	methylcyclopropane	¹A^'	C_s
720	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
721	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
722	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
723	Li₃N	trilithium nitride	¹A^'	D_3h
724	Li₃N	trilithium nitride	¹A₁	C_3v
725	C₂N₂	Cyanogen	¹Σ_g	D_∞h
726	As₄	Arsenic tetramer	¹A₁	T_d
727	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
728	H₂CNCN	cyanamide, methylene
729	HNCCNH	Ethenediimine
730	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
731	CH₃N₃	methyl azide	¹A^'	C_s
732	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
733	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
734	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
735	C₂H₅CN	ethyl cyanide	¹A^'	C_s
736	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
737	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
738	H₂NCHCHNH₂	diaminoethylene
739	CH₇N₃	triaminomethane
740	C₄H₈	cyclobutane	¹A₁	D_2d
741	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
742	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
743	N(SiH₃)₃	trisilylamine
744	(CH₃)₃NH⁺	protonated trimethyl amine
745	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
746	C₃O	Tricarbon monoxide	¹Σ	C_∞v
747	ONNO	NO dimer	¹A_g	trans C2H
748	ONNO	NO dimer	¹A₁	cis C2V
749	S₂N₂	Disulfur dinitride	¹A_G	D_2h
750	CS₃^--	Carbonotrithioate
751	NO₃^-	nitrate anion	¹A₁^'	D_3h
752	SO₃	Sulfur trioxide	¹A₁^'	D_3h
753	SO₃^--	Sulfate dianion
754	S₄	Sulfur tetramer
755	S₄	Sulfur tetramer
756	S₄	Sulfur tetramer
757	HNO₃	Nitric acid	¹A^'	C_s
758	NH₂NO₂	nitramide	¹A^'	C_s
759	C₃H₂O	Propadienal
760	C₃H₂O	Propadienal
761	C₂H₂O₂	Ethanedial	¹A_g	C_2h
762	H₂SO₃	Sulfurous acid	¹A^'	C_s
763	C₂H₃NO	Nitrosoethylene
764	CH₃NCO	methylisocyante
765	HOCH₂CN	cyanomethanol
766	CH₃NO₂	Methane, nitro-	¹A^'	C_s
767	NH₂COOH	Carbamic acid	¹A^'	C_s
768	NH₂COOH	Carbamic acid	¹A	C₁
769	H₃AlO₃	Aluminum hydroxide
770	CH₂CHCHO	Acrolein	¹A^'	C_s
771	CH₂CHCHO	Acrolein
772	NH₂CONH₂	Urea	¹A₁	C_2v
773	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
774	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
775	CH₃COCH₂	Acetonyl radical	²A^"	C_s
776	CH₂C(OH)NH₂	1-amino vinyl alchohol
777	CH₃C(OH)=NH	Ethaninidic acid
778	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
779	HCONHCH₃	N-methylformamide	¹A^'	CS cis
780	HCONHCH₃	N-methylformamide	¹A^'	CS trans
781	CH₃CSNH₂	Ethanethioamide
782	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
783	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
784	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
785	C₃H₅OH	Cyclopropanol	¹A	C₁
786	C₃H₆O	2-Propen-1-ol	¹A	C₁
787	C₃H₆O	Acetone enol	¹A^'	C_s
788	C₃H₆O	Oxetane	¹A₁	C_2v
789	C₃H₆O	Oxetane	¹A^'	C_s
790	CH₃CH₂CHO	Propanal	¹A^'	C_s
791	CH₃COCH₃	Acetone	¹A₁	C_2v
792	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
793	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
794	C₃H₇OH	1-Propanol
795	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
796	Li₂F₂	Lithium fluoride dimer
797	FNO₂	Nitryl fluoride	¹A₁	C_2v
798	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
799	ClONO	chlorine nitrite	¹A^'	CS cis
800	CF₂O	Carbonic difluoride	¹A₁	C_2v
801	CF₂O⁺	Carbonic difluoride cation
802	BF₃⁺	boron trifluoride cation	²B₂	C_2v
803	BF₃⁺	boron trifluoride cation
804	BClF₂	Chlorodifluoroborane
805	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
806	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
807	BCl₃⁺	Boron Trichloride cation
808	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
809	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
810	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
811	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
812	CF₂Cl	difluorochloromethyl radical
813	SiF₃	Silicon trifluoride radical	²A₁	C_3v
814	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
815	CFCl₂	dichlorofluoromethyl radical
816	CBr₃	tribromomethyl radical
817	ClO₂F	Chloryl fluoride	¹A^'	C_s
818	ClOOCl	Dichlorine dioxide	¹A	C₂
819	SSCl₂	Thiothionyl chloride
820	NF₃	Nitrogen trifluoride	¹A₁	C_3v
821	NCl₃	nitrogen trichloride	¹A₁	C_3v
822	AsCl₃	Arsenous trichloride	¹A₁	C_3v
823	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
824	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
825	ClF₃	Chlorine trifluoride	¹A₁	C_2v
826	HClO₃	Chloric Acid	¹A^'	C_s
827	HClO₃	Chloric Acid	¹A	C₁
828	CHF₃	Methane, trifluoro-	¹A₁	C_3v
829	SiHF₃	trifluorosilane
830	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
831	CHFClBr	fluorochlorobromomethane	¹A	C₁
832	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
833	CHBr₂F	dibromofluoromethane
834	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
835	AsF₃H⁺	Arsenic trifluoride, protonated
836	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
837	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
838	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
839	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
840	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
841	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
842	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
843	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
844	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
845	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
846	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
847	CH₂BrCH₂Cl	1-bromo-2-chloroethane
848	CH₂BrCH₂Cl	1-bromo-2-chloroethane
849	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
850	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
851	CH₂CHCH₂F	Allyl Fluoride
852	CH₂CHCH₂F	Allyl Fluoride
853	CH₃CHCHF	trans-1-Fluoro-1-propene
854	CH₂FCH₂OH	2-fluoroethanol
855	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
856	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
857	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
858	CH₂FCH₂CH₃	1-Fluoropropane
859	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
860	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
861	B₅H₉	pentaborane9
862	C₅H₄	pentatetraene
863	C₅H₆	Propellane	¹A₁	D_3h
864	C₅H₈	Bicyclo[1.1.1]pentane
865	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
866	CH₂N₄	1H-Tetrazole	¹A^'	C_s
867	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
868	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
869	C₄H₄N	pyrrolide radical	²A₂	C_2v
870	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
871	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
872	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
873	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
874	C₄H₅N	Pyrrole	¹A₁	C_2v
875	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
876	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
877	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
878	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
879	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
880	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
881	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
882	B₂O₃	diboron trioxide
883	B₂O₃	diboron trioxide
884	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
885	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
886	HSO₄^-	bisulfate anion	¹A^'	C_s
887	CHOOCHO	diformyl ether
888	C₃H₃NO	Isoxazole	¹A^'	C_s
889	C₃H₃NO	Oxazole	¹A^'	C_s
890	C₃H₃NS	Thiazole
891	C₄H₄O	Furan	¹A₁	C₂
892	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
893	C₄H₄Se	selenophene
894	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
895	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
896	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
897	CH₂CHSCHCH₂	Divinyl sulfide
898	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
899	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
900	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
901	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
902	C₄H₁₀O	1-Butanol	¹A^'	C_s
903	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
904	C₄H₁₀O	Methyl propyl ether	¹A	C₁
905	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
906	C₄H₉SH	1-Butanethiol
907	BrONO₂	Bromine nitrate	¹A^'	C_s
908	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
909	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
910	TiF₄	Titanium tetrafluoride	¹A₁	T_d
911	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
912	GeF₄	Germanium tetrafluoride	¹A₁	T_d
913	CCl₄	Carbon tetrachloride	¹A₁	T_d
914	CBrCl₂F	bromodichlorofluoromethane
915	CBr₂ClF	dibromochlorofluoromethane
916	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
917	CFBr₃	fluorotribromomethane	¹A₁	C_3v
918	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
919	SiBr₄	Silicon tetrabromide	¹A₁	T_d
920	GeBr₄	Germanium tetrabromide
921	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
922	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
923	SeF₄	Selenium tetrafluoride
924	SCl₄	Sulfur tetrachloride
925	CH₂ClCCCl	1,3-dichloropropyne
926	CHCl₂CCH	3,3-dichloropropyne
927	CHCl₂CHO	dichloroacetaldehyde
928	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
929	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
930	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
931	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
932	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
933	CH₂FCH₂CH₂F	1,3-difluoropropane
934	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
935	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
936	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
937	C₂H₂N₂O	Furazan
938	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
939	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
940	C₆H₂	hexatriyne	¹Σ_g	D_∞h
941	C₆H₆	Prismane
942	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
943	C₆H₆	Benzene	¹A_1g	D_6h
944	C₆H₆	Benzvalene	¹A₁	C_2v
945	C₆H₆	Dewar Benzene
946	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
947	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
948	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
949	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
950	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
951	C₆H₁₀	3-Hexyne	¹A₁	C_2v
952	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
953	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
954	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
955	C₆H₁₂	hex-1-ene	¹A^'	C_s
956	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
957	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
958	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
959	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
960	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
961	C₃H₂O₃	vinylene carbonate
962	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
963	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
964	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
965	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
966	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
967	C₅H₆O	2H-Pyran
968	C₅H₆O	Pentadienal
969	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
970	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
971	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
972	C₅H₈O	Cyclopentanone	¹A	C₂
973	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
974	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
975	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
976	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
977	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
978	C₄F₂	difluorobutadiyne
979	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
980	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
981	C₂ClF₃	Ethene, chlorotrifluoro-
982	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
983	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
984	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
985	C₂Br₄	tetrabromoethene
986	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
987	SiF₅^-	silicon pentafluoride anion
988	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
989	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
990	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
991	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
992	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
993	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
994	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
995	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
996	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
997	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
998	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
999	C₄H₈O₂	Butanoic acid	¹A	C₁
1000	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1001	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1002	CH(CN)₃	tricyanomethane
1003	HN=C=C(CN)₂	Dicyanoketenimine
1004	C₅H₄O₂	furfural	¹A^'	OCCO cis
1005	C₅H₄O₂	furfural	¹A^'	OCCO trans
1006	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1007	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1008	C₅H₈O₂	Acetylacetone	¹A	C₂
1009	C₇H₁₀	Norbornene
1010	C₆H₁₂O	Oxepane
1011	F₂CCCF₂	tetrafluoroallene
1012	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1013	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1014	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1015	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1016	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1017	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1018	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1019	C₈H₆	Calicene	¹A₁	C_2v
1020	C₈H₈	cubane	¹A_1G	O_h
1021	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1022	S₄N₄	Tetrasulfur tetranitride
1023	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1024	C₅H₉NO₂	Proline	¹A	C₁
1025	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1026	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1027	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1028	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1029	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1030	C₆H₄Cl₂	1,4-dichlorobenzene
1031	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1032	C(CN)₄	tetracyanomethane	¹A₁	T_d
1033	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1034	C₃F₆	hexafluoropropene
1035	C₈H₁₈O	1-Octanol
1036	C₁₀H₈	Azulene	¹A₁	C_2v
1037	C₁₀H₈	naphthalene	¹A_g	D_2h
1038	C₁₀H₁₀	bullvalene
1039	C₁₀H₂₂	Decane	¹A_G	C_2h
1040	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1041	C₁₂H₈	biphenylene	¹A_g	D_2h
1042	S₂F₁₀	disulphur decafluoride
1043	C₁₃H₁₀	Fluorene
1044	C₁₄H₁₄	Bibenzyl	¹A	C₂
1045	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1046	C₁₉H₁₆	Triphenylmethane	¹A	C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
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	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	NaH⁺	sodium hydride cation	nah+
26	KH	Potassium hydride	kh
27	KH⁺	Potassium hydrogen cation	kh+
28	CuH	Copper monohydride	cuh
29	Be	Beryllium atom	be
30	Be^-	Beryllium atom anion	be-
31	Be⁺	Beryllium atom cation	be+
32	Mg	Magnesium atom	mg
33	Mg^-	Magnesium atom anion	mg-
34	Mg⁺	Magnesium atom cation	mg+
35	Ca	Calcium atom	ca
36	Ca^-	Calcium atom anion	ca-
37	Ca⁺	Calcium atom cation	ca+
38	Zn	Zinc atom	zn
39	Zn^-	Zinc atom anion	zn-
40	Zn⁺	Zinc atom cation	zn+
41	BeH^-	berylium monohydride anion	beh-
42	BeH⁺	beryllium monohydride cation	beh+
43	MgH^-	magnesium monohydride anion	mgh-
44	MgH⁺	magnesium monohydride cation	mgh+
45	CaH	Calcium monohydride	cah
46	CaH⁺	Calcium monohydride cation	cah+
47	ZnH	Zinc monohydride	znh
48	BeH₂	beryllium dihydride	beh2
49	CaH₂	Calcium Hydride	cah2
50	ZnH₂	Zinc hydride	znh2
51	B	Boron atom	b
52	B^-	Boron atom anion	b-
53	B⁺	Boron atom cation	b+
54	BH^-	boron monohydride anion	bh-
55	BH⁺	boron monohydride cation	bh+
56	AlH	aluminum monohydride	alh
57	AlH^-	aluminum monohydride anion	alh-
58	AlH⁺	aluminum monohydride cation	alh+
59	BH₂	boron dihydride	bh2
60	BH₂^-	boron dihydride anion	bh2-
61	BH₂⁺	Boron dihydride cation	bh2+
62	AlH₂	aluminum dihydride	alh2
63	AlH₂^-	aluminum dihydride anion	alh2-
64	AlH₂⁺	aluminum dihydride cation	alh2+
65	BH₃	boron trihydride	bh3
66	BH₃^-	boron trihydride anion	bh3-
67	AlH₃⁺	aluminum trihydride cation	alh3+
68	GaH₃	Gallium trihydride	gah3
69	AlH₄^-	Aluminum tetrahydride anion	alh4-
70	C^-	Carbon atom anion	c-
71	C⁺	Carbon atom cation	c+
72	Si⁺	Silicon atom cation	si+
73	Ti	Titanium atom	ti
74	Ti^-	Titanium atom anion	ti-
75	Ti⁺	Titanium atom cation	ti+
76	Sn	Tin atom	sn
77	Sn⁺	Tin cation	sn+
78	CH^-	methylidyne anion	ch-
79	CH⁺	Methylidyne cation	ch+
80	SiH^-	silicon monohydride anion	sih-
81	SiH₂	silicon dihydride	sih2
82	SiH₂^-	silicon dihydride anion	sih2-
83	SiH₂⁺	silicon dihydride cation	sih2+
84	GeH₂^-	germylene anion	geh2-
85	SiH₃^-	Silyl anion	sih3-
86	CD₄	methane-d4	cd4
87	CH₂D₂	methane-d2	ch2d2
88	CH₃D	methane-d	ch3d
89	CH₄⁺	Methane cation	ch4+
90	CHD₃	methane-d3	chd3
91	SiH₄⁺	Silane cation	sih4+
92	SnH₄	Stannane	snh4
93	N^-	Nitrogen atom anion	n-
94	N⁺	Nitrogen atom cation	n+
95	P^-	Phosphorus atom anion	p-
96	P⁺	Phosphorus atom cation	p+
97	Sb	Antimony atom	sb
98	NH	Imidogen	nh
99	NH^-	Imidogen anion	nh-
100	NH⁺	imidogen cation	nh+
101	PH^-	phosphorus monohydride anion	ph-
102	PH⁺	phosphorus monohydride cation	ph+
103	AsH⁺	Arsenic monohydride cation	ash+
104	SbH	Antimony monohydride	sbh
105	ND₂	Amidogen-d2	nd2
106	NH₂^-	amino anion	nh2-
107	PH₂	Phosphino radical	ph2
108	PH₂^-	Phosphino anion	ph2-
109	PH₂⁺	Phosphino cation	ph2+
110	AsH₂	Arsenic dihydride	ash2
111	AsH₂⁺	Arsenic dihydride cation	ash2+
112	ND₃	Ammonia-d3	nd3
113	SbH₃	Stibine	sbh3
114	O^-	Oxygen atom anion	o-
115	O⁺	Oxygen atom cation	o+
116	Cr	Chromium atom	cr
117	Te	Tellurium atom	te
118	Te⁺	Tellurium atom cation	te+
119	DO	Hydroxyl-d	od
120	DS	Mercapto-d	ds
121	TeH	Telluryl radical	teh
122	D₂O	Deuterium oxide	d2o
123	D₂S	Hydrogen sulfide-d2	d2s
124	H₂S^-	Hydrogen sulfide anion	h2s-
125	H₂Te	Hydrogen Telluride	h2te
126	Mn	Manganese atom	mn
127	I	Iodine atom	iodine
128	I^-	Iodine atom anion	iodine-
129	I⁺	Iodine atom cation	iodine+
130	DF	Hydrofluoric acid-d	df
131	DCl	Hydrochloric acid-d	dcl
132	HI	Hydrogen iodide	hi
133	HI⁺	Hydrogen iodide cation	hi+
134	H₂F⁺	dihydrogen fluoride cation	h2f+
135	H₂I⁺	Iodonium	h2i+
136	Ne^-	Neon atom anion	ne-
137	Ne⁺	Neon atom cation	ne+
138	Ar	Argon atom	ar
139	Ar^-	Argon atom anion	ar-
140	Ar⁺	Argon atom cation	ar+
141	Fe	Iron atom	fe
142	Xe	Xenon atom	xe
143	NeH⁺	neon hydrogen cation	neh+
144	XeH⁺	Xenon, protonated	xeh+
145	Co	Cobalt atom	cobalt
146	Ni	Nickel atom	ni
147	Li₂	Lithium diatomic	li2
148	Li₂^-	lithium diatomic anion	li2-
149	Li₂⁺	lithium diatomic cation	li2+
150	NaLi^-	lithium sodium anion	lina-
151	NaLi⁺	lithium sodium cation	lina+
152	LiK	Lithium Potassium	lik
153	NaK	Sodium Potassium	nak
154	NaK⁺	Sodium Potassium diatomic cation	nak+
155	K₂	Potassium diatomic	k2
156	Cu₂	Copper diatomic	cu2
157	LiBe	Lithium Beryllium	libe
158	LiMg	Lithium magnesium	limg
159	NaBe	Sodium Beryllium	nabe
160	NaMg	Sodium Magnesium	namg
161	Be₂^-	Beryllium diatomic anion	be2-
162	Be₂⁺	Beryllium diatomic cation	be2+
163	Mg₂	Magnesium diatomic	mg2
164	Mg₂^-	magnesium diatomic anion	mg2-
165	Mg₂⁺	magnesium diatomic cation	mg2+
166	Ca₂	Calcium diatomic	ca2
167	B₂^-	Boron diatomic anion	b2-
168	Al₂	Aluminum diatomic	al2
169	Al₂^-	aluminum diatomic anion	al2-
170	Al₂⁺	aluminum diatomic cation	al2+
171	LiBH₄	Lithium borohydride	libh4
172	LiC	Lithium Carbide	lic
173	CaC	Calcium monocarbide	cac
174	BC	boron monocarbide	bc
175	BC^-	boron monocarbide anion	bc-
176	BC⁺	boron monocarbide cation	bc+
177	C₂^-	carbon diatomic anion	c2-
178	SiC^-	silicon monocarbide anion	sic-
179	SiC⁺	silicon monocarbide cation	sic+
180	Si₂	Silicon diatomic	si2
181	Si₂^-	silcon diatomic anion	si2-
182	Si₂⁺	silcon diatomic cation	si2+
183	Ge₂	Germanium diatomic	ge2
184	C₂H⁺	Ethynyl cation	c2h+
185	ZnCH₂	Zinc methylene	znch2
186	CCH₂	vinylidene	vinylidene
187	CuCH₃	monomethyl copper	cuch3
188	ZnCH₃	Zinc monomethyl	znch3
189	CH₃CH	methylmethylene	ch3ch
190	CH₂SiH₂	silaethylene	ch2sih2
191	C₂H₅^-	Ethyl anion	c2h5-
192	C₂H₅⁺	Ethyl cation	c2h5+
193	C₂H₆⁺	ethane cation	c2h6+
194	CH₃SiH₃	methyl silane	ch3sih3
195	GeH₃CH₃	methyl germane	geh3ch3
196	C₂H₇⁺	Ethane, protonated	c2h7+
197	LiN⁺	Lithium Nitride cation	lin+
198	BeN	Beryllium mononitride	ben
199	BeN^-	Beryllium mononitride anion	ben-
200	BN^-	boron nitride anion	bn-
201	AlN^-	aluminum mononitride anion	aln-
202	AlN⁺	aluminum mononitride cation	aln+
203	GaN	Gallium mononitride	gan
204	BN⁺	boron nitride cation	bn+
205	AlN	Aluminum nitride	aln
206	CN⁺	Cyano cation	cn+
207	CP	Carbon monophosphide	cp
208	CP^-	carbon monophosphide anion	cp-
209	CP⁺	carbon monophosphide cation	cp+
210	SiN	Silicon nitride	sin
211	SiN^-	silicon mononitride anion	sin-
212	SiN⁺	silicon mononitride cation	sin+
213	SiP^-	Silicon monophosphide anion	sip-
214	SiP⁺	Silicon monophosphide cation	sip+
215	TiN	Titanium mononitride	tin
216	PN^-	phosphorus nitride anion	pn-
217	PN⁺	phosphorus nitride cation	pn+
218	P₂^-	phosphorus diatomic anion	p2-
219	P₂⁺	phosphorus diatomic cation	p2+
220	AsN	Arsenic mononitride	asn
221	AsP	Arsenic monophosphide	asp
222	SbN	Antimony nitride	sbn
223	As₂	Arsenic diatomic	as2
224	HNB	hydrogen nitrogen boron	hnb
225	HNC	hydrogen isocyanide	hnc
226	HCN^-	Hydrogen cyanide anion	hcn-
227	HCP	Phosphaethyne	hcp
228	NNH	Dinitrogen monohydride	nnh
229	HPO	Hydrogen phosphorus oxide	hpo
230	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
231	CNH₂	Aminomethylidyne radical	cnh2
232	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
233	H₂CN	Dihydrogen cyanide radical	h2cn
234	H₂CN⁺	hydrocyanonium cation	h2cn+
235	HCNH	methyleneazane	hcnh
236	HCNH⁺	N-protonated HCN	hcnh+
237	P₂H₄	Diphosphine	p2h4
238	CH₃PH₂	Methyl phosphine	ch3ph2
239	CH₃NH₃⁺	protonated methylamine	ch3nh3+
240	LiO^-	lithium oxide anion	lio-
241	LiO⁺	lithium oxide cation	lio+
242	NaO^-	sodium oxide anion	nao-
243	NaO⁺	sodium oxide cation	nao+
244	KO	Potassium monoxide	ko
245	KO⁺	Potassium monoxide cation	ko+
246	CuO	Copper Monoxide	cuo
247	BeO	beryllium oxide	beo
248	BeO^-	Beryllium monoxide anion	beo-
249	BeO⁺	Beryllium monoxide cation	beo+
250	BeS	beryllium sulfide	bes
251	MgO	magnesium oxide	mgo
252	MgO^-	magnesium oxide anion	mgo-
253	MgO⁺	magnesium oxide cation	mgo+
254	CaO	Calcium monoxide	cao
255	MgS	magnesium sulfide	mgs
256	MgS^-	magnesium sulfide anion	mgs-
257	MgS⁺	magnesium sulfide cation	mgs+
258	CaS	Calcium sulfide	cas
259	ZnO	zinc monoxide	zno
260	ZnS	Zinc sulfide	zns
261	BeS^-	Beryllium monosulfide anion	bes-
262	BeS⁺	Beryllium monosulfide cation	bes+
263	BO^-	boron monoxide anion	bo-
264	AlO	Aluminum monoxide	alo
265	AlO^-	Aluminum monoxide anion	alo-
266	AlO⁺	aluminum monoxide cation	alo+
267	BS	boron sulfide	bs
268	BS^-	boron monosulfide anion	bs-
269	BS⁺	boron monosulfide cation	bs+
270	AlS	Aluminum sulfide	als
271	AlS^-	aluminum monosulfide anion	als-
272	AlS⁺	aluminum monosulfide cation	als+
273	BO⁺	boron monoxide cation	bo+
274	CS	carbon monosulfide	cs
275	CS^-	carbon monosulfide anion	cs-
276	CS⁺	carbon monosulfide cation	cs+
277	SiO^-	silicon monoxide anion	sio-
278	SiO⁺	silicon monoxide cation	sio+
279	SiS^-	silicon monosulfide anion	sis-
280	SiS⁺	silicon monosulfide cation	sis+
281	CSe^-	Carbon monoselenide anion	cse-
282	CSe⁺	Carbon monoselenide cation	cse+
283	NS^-	nitrogen sulfide anion	ns-
284	NS⁺	nitrogen sulfide cation	ns+
285	PO^-	phosphorus monoxide anion	po-
286	PO⁺	phosphorus monoxide cation	po+
287	PS^-	phosphorus monosulfide anion	ps-
288	PS⁺	phosphorus monosulfide cation	ps+
289	AsO	Arsenic monoxide	aso
290	SO^-	sulfur monoxide anion	so-
291	S₂^-	sulfur diatomic anion	s2-
292	S₂⁺	sulfur diatomic cation	s2+
293	SeO^-	selenium monoxide anion	seo-
294	SeO⁺	selenium monoxide cation	seo+
295	SeS	Selenium monosulfide	ses
296	SeS^-	selenium monosulfide anion	ses-
297	SeS⁺	selenium monosulfide cation	ses+
298	TeO	Tellurium monoxide	teo
299	Se₂^-	selenium diatomic anion	se2-
300	Se₂⁺	selenium diatomic cation	se2+
301	Te₂	Tellurium diatomic	te2
302	NaOH	sodium hydroxide	naoh
303	KOH	Potassium hydroxide	koh
304	MgOH	magnesium hydroxide	mgoh
305	CaOH	Calcium monohydroxide	caoh
306	HCS	Thioformyl radical	hcs
307	HCS^-	Thioformyl anion	hcs-
308	HCS⁺	Thioformyl cation	hcs+
309	HNO^-	Nitrosyl hydride anion	hno-
310	HNS	Sulfur imide	hns
311	HNS^-	Sulfur imide anion	hns-
312	HO₂^-	Hydroperoxy anion	ho2-
313	HS₂	Thiosulfeno radical	hs2
314	HOCH	hydroxycarbene	hoch
315	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
316	CH₃O	Methoxy radical	ch3o
317	CH₃S	thiomethoxy	ch3s
318	NH₃O	Ammonia Oxide	nh3o
319	H₂POH	Phosphinous acid	h2poh
320	H₃PO	Phosphine oxide	h3po
321	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
322	CH₃SeH	Methane selenol	ch3seh
323	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
324	H₂ONH₃	Water Ammonia Dimer	h2onh3
325	LiCl^-	lithium chloride anion	licl-
326	LiCl⁺	lithium chloride cation	licl+
327	NaF^-	sodium fluoride anion	naf-
328	KF	Potassium Fluoride	kf
329	NaCl^-	sodium chloride anion	nacl-
330	NaCl⁺	sodium chloride cation	nacl+
331	KCl	Potassium Chloride	kcl
332	CuF	Copper monofluoride	cuf
333	LiBr^-	lithium bromide anion	libr-
334	LiBr⁺	lithium bromide cation	libr+
335	CuCl	Copper monochloride	cucl
336	NaBr	Sodium Bromide	nabr
337	NaBr^-	sodium bromide anion	nabr-
338	NaBr⁺	sodium bromide cation	nabr+
339	KBr	Potassium Bromide	kbr
340	LiI	Lithium Iodide	lii
341	NaI	Sodium Iodide	nai
342	KI	Potassium Iodide	ki
343	LiF^-	lithium fluoride anion	lif-
344	BeF	Beryllium monofluoride	bef
345	BeF^-	Beryllium monofluoride anion	bef-
346	BeF⁺	Beryllium monofluoride cation	bef+
347	BeCl	beryllium monochloride	becl
348	MgF	Magnesium monofluoride	mgf
349	MgF^-	magnesium fluoride anion	mgf-
350	CaF	Calcium monofluoride	caf
351	MgCl	magnesium monochloride	mgcl
352	MgCl^-	magnesium monochloride anion	mgcl-
353	MgCl⁺	magnesium monochloride cation	mgcl+
354	CaCl	calcium monochloride	cacl
355	ZnF^-	Zinc monofluoride anion	znf-
356	ZnF⁺	Zinc monofluoride cation	znf+
357	ZnCl	Zinc monochloride	zncl
358	CaBr	Calcium monobromide	cabr
359	BeCl^-	beryllium monochloride anion	becl-
360	BeCl⁺	beryllium monochloride cation	becl+
361	BF^-	Boron monofluoride anion	bf-
362	BF⁺	Boron monofluoride cation	bf+
363	AlF^-	Aluminum monofluoride anion	alf-
364	AlF⁺	Aluminum monofluoride cation	alf+
365	BCl	boron monochloride	bcl
366	BCl^-	boron monochloride anion	bcl-
367	BCl⁺	boron monochloride cation	bcl+
368	AlCl^-	aluminum monochloride anion	alcl-
369	AlCl⁺	aluminum monochloride cation	alcl+
370	BBr	Boron monobromide	bbr
371	AlI	Aluminum monoiodide	ali
372	CF^-	carbon monofluoride anion	cf-
373	CF⁺	carbon monofluoride cation	cf+
374	CCl	carbon monochloride	ccl
375	CCl^-	carbon monochloride anion	ccl-
376	CCl⁺	carbon monochloride cation	ccl+
377	SiF^-	silicon monofluoride anion	sif-
378	SiCl^-	silicon monochloride anion	sicl-
379	SiCl⁺	silicon monochloride cation	sicl+
380	NF	nitrogen fluoride	nf
381	NF^-	nitrogen monofluorine anion	nf-
382	NF⁺	nitrogen monofluoirde cation	nf+
383	NCl^-	nitrogen monochloride anion	ncl-
384	NCl⁺	nitrogen monochloride cation	ncl+
385	PF	phosphorus monofluoride	pf
386	PF^-	phosphorus monofluoride anion	pf-
387	PF⁺	phosphorus monofluoride cation	pf+
388	PCl	phosphorus chloride	pcl
389	PCl^-	phosphorus monochloride anion	pcl-
390	PCl⁺	phosphorus monochloride cation	pcl+
391	NBr	nitrogen monobromide	nbr
392	SbF	Antimony monofluoride	sbf
393	SbCl	Antimony monochloride	sbcl
394	FO^-	flourine oxide anion	fo-
395	FO⁺	fluorine monoxide cation	fo+
396	ClO^-	chlorine monoxide anion	clo-
397	SF^-	sulfur monofluoride anion	sf-
398	SCl^-	sulfur monochloride anion	scl-
399	BrO^-	Bromine monoxide anion	bro-
400	IO	Iodine monoxide	io
401	ClF^-	clorine monofluoride anion	clf-
402	BrF^-	bromine fluoride anion	brf-
403	BrF⁺	bromine fluoride cation	brf+
404	BrCl^-	bromine chloride anion	brcl-
405	BrCl⁺	bromine chloride cation	brcl+
406	IF	Iodine monofluoride	if
407	ICl	Iodine monochloride	icl
408	IBr	Iodine monobromide	ibr
409	I₂	Iodine diatomic	i2
410	I₂⁺	Iodine diatomic cation	i2+
411	HCCl	Chloromethylene	hccl
412	CHBr	bromomethylene	chbr
413	DOCl	Hypochlorous acid-d	docl
414	HOBr⁺	Hypobromous acid cation	hobr+
415	HOI	Hypoiodous acid	hoi
416	FHF	Hydrogen difluoride	fhf
417	FHF^-	Hydrogen difluoride anion	fhf-
418	NH₂F	monofluoroamine	nh2f
419	H₂F₂	Hydrogen fluoride dimer	h2f2
420	CD₃Cl	methyl chloride d3	cd3cl
421	CH₃I	methyl iodide	ch3i
422	SiH₃I	Silyl Iodide	sih3i
423	Ne₂	Neon diatomic	ne2
424	C₃⁺	carbon trimer cation	c3+
425	C₃H₃	Propargyl radical	propargyl
426	C₃H₃^-	Propargyl anion	c3h3-
427	C₃H₃⁺	cyclopropenyl cation	cpr+
428	C₃H₃⁺	Propargyl cation	c3h3+
429	C₃H₅⁺	Allyl cation	allyl+
430	CH₃CHCH	1-propenyl radical	ch3chch
431	Zn(CH₃)₂	dimethyl zinc	dmz
432	SiH₂(CH₃)₂	dimethylsilane	dms
433	KCN	Potassium cyanide	kcn
434	CuCN	Copper cyanide	cucn
435	CN₂	3H-Diazirin-3-ylidene	cn2
436	NCN	Cyanoimidogen	ncn
437	N₃^-	azide anion	n3-
438	HCNN	diazomethyl radical	hcnn
439	CH₂N₂	diazirine	ch2n2
440	CH₂NN	diazomethane	ch2nn
441	CH₃CN⁺	Acetonitrile cation	ch3cn+
442	CH₃NC	methyl isocyanide	ch3nc
443	CH₃CHN	methylmethaniminyl radical	ch3chn
444	NHCHNH₂	aminomethanimine	cn2h4
445	C₂H₅N	Aziridine	c2h5n
446	CH₂CHNH₂	aminoethene	aminoethene
447	CH₂NCH₃	N-methylmethanimine	nmm
448	CH₃CHNH	ethanimine	ethanimine
449	NH₂BHNH₂	diaminoborane	nh2bhnh2
450	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
451	CH₃NHCH₃	Dimethylamine	ch3nhch3
452	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
453	Li₂O⁺	dilithium oxide cation	li2o+
454	CNO^-	fulminate	cno-
455	NCO^-	cyanate	nco-
456	SCN	thiocyanato radical	scn
457	SCN^-	thiocyanide anion	scn-
458	BO₂	Boron dioxide	bo2
459	BO₂^-	Boron dioxide anion	bo2-
460	BO₂⁺	Boron dioxide cation	bo2+
461	N₂O⁺	Nitrous oxide cation	n2o+
462	NNS	Nitrogen sulfide	nns
463	PPO	Phosphorus oxide phosphide	ppo
464	CO₂^-	Carbon dioxide anion	co2-
465	CO₂⁺	Carbon dioxide cation	co2+
466	OCS⁺	Carbonyl sulfide cation	cos+
467	SiO₂	silicon dioxide	sio2
468	CS₂⁺	Carbon disulfide cation	cs2+
469	GeS₂	Germanium disulfide	ges2
470	SCTe	Carbon sulfide Telluride	scte
471	NO₂^-	Nitrogen dioxide anion	no2-
472	PO₂	Phosphorus dioxide	po2
473	PO₂^-	Phosphorus dioxide anion	po2-
474	PO₂⁺	Phosphorus dioxide cation	po2+
475	AsO₂	Aresenic dioxide	aso2
476	O₃^-	Ozone anion	o3-
477	O₃⁺	Ozone cation	o3+
478	SO₂^-	Sulfur dioxide anion	so2-
479	SO₂⁺	Sulfur dioxide cation	so2+
480	S₃^-	Sulfur trimer anion	s3-
481	TeO₂	Tellurium Dioxide	teo2
482	CS₂H⁺	Carbon disulfide, protonated	cs2h+
483	HNCO	Isocyanic acid	hnco
484	HOCN	cyanic acid	hocn
485	HCO₂^-	formate anion	hco2-
486	HNNO	nitrosoazane	hnno
487	HCOO	formate neutral radical	hcoo
488	HOCO⁺	Hydrocarboxyl cation	hoco+
489	HNO₂	Nitrous acid	hno2
490	HNO₂⁺	nitrous acid cation	hno2+
491	CH₂CO⁺	Ketene cation	ch2co+
492	HCCOH	ethynol	hccoh
493	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
494	CH₂O₂	Dioxirane	diox
495	H₂O₃	Hydrogen trioxide	h2o3
496	NaOCH₃	Sodium methoxide	naoch3
497	CH₂CHO	Vinyloxy radical	ch2cho
498	CH₃CO	Acetyl radical	ch3co
499	CH₃CO^-	Acetyl anion	ch3co-
500	CH₃CO⁺	acetyl cation	ch3co+
501	CH₂OOH	CH2OOH radical	ch2ooh
502	CH₃OO	methylperoxy radical	ch3oo
503	CH₃OO^-	methylperoxy anion	ch3oo-
504	CH₃OO⁺	methylperoxy cation	ch3oo+
505	CH₂CHOH	ethenol	ch2choh
506	H₂CONH₂⁺	protonated formamide	h2conh2+
507	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
508	CH₂(OH)₂	methanediol	ch2o2h2
509	CH₃OOH	Methyl peroxide	ch3ooh
510	H₂OH₂CO	water formaldehyde dimer	h2oh2co
511	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
512	CH₃CH₂O	Ethoxy radical	ethoxy
513	CH₃OCH₂	methoxymethyl radical	ch3och2
514	CH₃OHH₂O	methanol water dimer	ch3ohh2o
515	H₂OCH₃OH	water methanol dimer	h2och3oh
516	ZnF₂	Zinc difluoride	znf2
517	FCN	Cyanogen fluoride	fcn
518	ClCN	chlorocyanogen	clcn
519	ICN	Cyanogen iodide	icn
520	BeF₂	Beryllium fluoride	bef2
521	MgF₂	Magnesium fluoride	mgf2
522	BeCl₂	Beryllium chloride	becl2
523	MgCl₂	Magnesium dichloride	mgcl2
524	CaCl₂	Calcium Chloride	cacl2
525	ZnCl₂	Zinc dichloride	zncl2
526	CaBr₂	Calcium dibromide	cabr2
527	CaF₂	Calcium difluoride	caf2
528	BrNO	Nitrosyl bromide	brno
529	INO	Nitrosyl iodide	ino
530	CF₂^-	Difluoromethylene anion	cf2-
531	CF₂⁺	Difluoromethylene cation	cf2+
532	CCl₂	dichloromethylene	ccl2
533	CCl₂^-	dichloromethylene anion	ccl2-
534	CCl₂⁺	dichloromethylene cation	ccl2+
535	SiCl₂	Dichlorosilylene	sicl2
536	GeF₂	Germanium difluoride	gef2
537	FOO	Dioxygen monofluoride radical	foo
538	ClOO	chloroperoxy radical	cloo
539	ClOO⁺	chloroperoxy cation	cloo+
540	OClO⁺	Chlorine dioxide cation	oclo+
541	ClS₂	Sulfur chloride	cls2
542	NF₂	Difluoroamino radical	nf2
543	NF₂⁺	Difluoroamino cation	nf2+
544	F₂O	Difluorine monoxide	f2o
545	SF₂^-	sulfur difluoride anion	sf2-
546	SF₂⁺	sulfur difluoride cation	sf2+
547	Cl₂O	Dichlorine monoxide	cl2o
548	SCl₂	Sulfur dichloride	scl2
549	BrOCl	Bromine hypochlorite	brocl
550	BrOBr	Bromine oxide	brobr
551	F₃^-	trifluoride anion	f3-
552	Cl₃^-	trichloride anion	cl3-
553	I₃^-	triiodide	i3-
554	HCCF⁺	fluoroacetylene cation	hccf+
555	HFCO	formyl fluoride	hfco
556	COHCl	Formyl chloride	cohcl
557	COHBr	Formyl bromide	cohbr
558	BHF₂	Difluoroborane	bhf2
559	BHCl₂	Borane, dichloro-	bhcl2
560	HOClO	Chlorous acid	hoclo
561	CH₂FCl	fluorochloromethane	ch2fcl
562	CH₂FI	fluoroiodomethane	ch2fi
563	CH₂ClI	chloroiodomethane	ch2cli
564	CH₂BrI	bromoiodomethane	ch2bri
565	CH₂I₂	Diiodomethane	ch2i2
566	CH₂CHF⁺	fluoroethene cation	ch2chf+
567	C₂H₃Cl	Ethene, chloro-	ch2chcl
568	C₂H₃Br	vinyl bromide	c2h3br
569	C₂H₃I	Vinyl iodide	c2h3i
570	CH₃OCl	methyl hypochlorite	ch3ocl
571	C₂H₅F	fluoroethane	c2h5f
572	CH₃CH₂Cl	Ethyl chloride	c2h5cl
573	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
574	C₂H₅I	Ethyl iodide	c2h5i
575	KrF₂	Krypton difluoride	krf2
576	XeF₂	Xenon difluoride	xef2
577	C₄⁺	Carbon tetramer cation	c4+
578	C₂H₃CCH	1-Buten-3-yne	c2h3cch
579	C₄H₄	cyclobutadiene	cbd
580	H₂CCCCH₂	Butatriene	h2cccch2
581	C₄H₆	Cyclobutene	c822355
582	C₄H₆	Methylenecyclopropane	c6142730
583	CH₂CCHCH₃	1,2-Butadiene	butad12
584	CH₂CHCHCH₂	1,3-Butadiene	c106990
585	CH₃CCCH₃	2-Butyne	c503173
586	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
587	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
588	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
589	B(CH₃)₃	trimethylborane	bme3
590	Al(CH₃)₃	trimethyl aluminum	tma
591	C(CH₃)₃	Tert-butyl radical	tbutyl
592	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
593	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
594	CH₃CH(CH₃)CH₃	Isobutane	isobutane
595	SiH(CH₃)₃	trimethylsilane	trimsi
596	C₂N₂⁺	Cyanogen cation	c2n2+
597	P₄	Phosphorus tetramer	p4
598	HCCCN	Cyanoacetylene	hcccn
599	C₃H₃N	acrylonitrile	ch2chcn
600	CH₅N₃	Guanidine	guanidine
601	CH₆N₃⁺	guanidinium	ch6n3+
602	C₃H₇N	Cyclopropylamine	cpram
603	C₃H₇N	Azetidine	azet
604	C₂H₈N₂	Ethylenediamine	ethdiam
605	CH₃NHNHCH₃	dimethyl hydrazine	dmh
606	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
607	N(CH₃)₃	Trimethylamine	trimeam
608	As(CH₃)₃	trimethyl arsine	tmas
609	Li₂O₂	dilithium dioxide	li2o2
610	Na₂O₂	disodium dioxide	na2o2
611	K₂O₂	dipotassium dioxide	k2o2
612	B₂O₂	Diboron dioxide	b2o2
613	CO₃	Carbon trioxide	co3
614	CO₃^--	carbonate	co3--
615	NO₃	Nitrogen trioxide	no3
616	NO₃⁺	nitrogen trioxide cation	no3+
617	SO₃^-	Sulfur trioxide anion	so3-
618	SO₃⁺	Sulfur trioxide cation	so3+
619	SeO₃	selenium trioxide	seo3
620	TeO₃	Tellurium trioxide	teo3
621	HCO₃^-	bicarbonate anion	hco3-
622	HSO₃	Hydroxysulfonyl radical	hso3
623	C₂H₂CO	cyclopropenone	c2h2co
624	HCCCHO	2-propynal	hcccho
625	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
626	H₂CO₃	Carbonic acid	h2co3
627	H₂CS₃	thiocarbonic acid	h2cs3
628	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
629	CH₃COO^-	acetate anion	ch3coo-
630	CH₃ONO	Methyl nitrite	ch3ono
631	H₃BO₃	Boric acid	h3bo3
632	H₃CO₃⁺	carbonic acid, protonated	h3co3+
633	C₃H₄O	2-Propyn-1-ol	c107197
634	C₃H₄O	allenol	c9000071
635	C₃H₄O	Cyclopropanone	cpone
636	C₃H₄O	Methylketene	c6004440
637	NH₂CONH₂⁺	Urea cation	urea+
638	NH₂CSNH₂	Thiourea	thiourea
639	C₂H₄O₂	1,3-dioxetane	c2h4o2
640	CH₃COOH	Acetic acid	ch3cooh
641	CH₃OCHO	methyl formate	ch3ocho
642	CHOCH₂OH	hydroxy acetaldehyde	haa
643	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
644	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
645	HCOOHH₂O	Formic acid water dimer	hcoohh2o
646	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
647	CH₃CONH₂	Acetamide	acetamide
648	C₂H₅OO	ethylperoxy radical	c2h5oo
649	C₃H₆O	Propylene oxide	prox
650	CH₃COCH₃^-	acetone anion	ch3coch3-
651	C₃H₆S	Thietane	thietane
652	C₃H₆S	Thiirane, methyl-	methiirane
653	CH₃CSCH₃	Thioacetone	ch3csch3
654	C₂H₆O₂	1,2-Ethanediol	ethdiol
655	CH₃OOCH₃	dimethylperoxide	dmp
656	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
657	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
658	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
659	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
660	C₃H₇SH	1-Propanethiol	prsh
661	CH₃CHSHCH₃	2-Propanethiol	isoprsh
662	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
663	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
664	Na₂F₂	Sodium Fluoride Dimer	na2f2
665	Na₂Cl₂	Disodium dichloride	na2cl2
666	C₂F₂	difluoroacetylene	c2f2
667	C₂Cl₂	dichloroacetylene	c2cl2
668	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
669	ClNO₂	Nitryl chloride	clno2
670	BrONO	Bromine nitrite	brono
671	N₂F₂	(Z)-Difluorodiazene	n2f2_z
672	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
673	COFCl	Carbonic chloride fluoride	cofcl
674	CCl₂O	Phosgene	cl2co
675	Cl₂CS	Thiophosgene	cl2cs
676	COBr₂	Carbonic dibromide	cobr2
677	BF₃	Borane, trifluoro-	bf3
678	BF₃^-	Borane, trifluoro- anion	bf3-
679	AlF₃	Aluminum trifluoride	alf3
680	AlF₂Cl	Aluminum chloride difluoride	alclf2
681	AlFCl₂	Aluminum dichloride fluoride	alcl2f
682	AlCl₃	Aluminum trichloride	alcl3
683	BBr₃	Boron tribromide	bbr3
684	AlBr₃	Aluminum Bromide	albr3
685	ClO₃	Chlorine trioxide	clo3
686	ClO₃^-	chlorate anion	clo3-
687	BrO₃^-	Bromate anion	bro3-
688	CF₃	Trifluoromethyl radical	cf3
689	CCl₃	Trichloromethyl radical	ccl3
690	CCl₃^-	Trichloromethyl anion	ccl3-
691	CCl₃⁺	Trichloromethyl cation	ccl3+
692	SiCl₃	trichlorosilyl radical	sicl3
693	SiCl₃⁺	trichlorosilyl cation	sicl3+
694	FOOF	Perfluoroperoxide	foof
695	F₂SO	Thionyl Fluoride	f2so
696	FSSF	Difluorodisulfane	fssf
697	S₂F₂	Thio-thionyl fluoride	s2f2
698	SOCl₂	thionyl chloride	socl2
699	SeOCl₂	selenium oxychloride	seocl2
700	NF₃^-	Nitrogen trifluoride anion	nf3-
701	NF₃⁺	Nitrogen trifluoride cation	nf3+
702	PF₃	Phosphorus trifluoride	pf3
703	AsF₃	Arsenic trifluoride	asf3
704	PCl₃	Phosphorus trichloride	pcl3
705	SbF₃	Antimony Trifluoride	sbf3
706	SbCl₃	Antimony Trichloride	sbcl3
707	PBr₃	Phosphorus tribromide	pbr3
708	AsBr₃	Arsenic tribromide	asbr3
709	NI₃	Nitrogen triiodide	ni3
710	PI₃	Phosphorus triiodide	pi3
711	ClSSCl	Disulfur dichloride	s2cl2
712	SF₃	Sulfur trifluoride	sf3
713	BrF₃	Bromine trifluoride	brf3
714	IF₃	iodone trifluoride	if3
715	CHF₂Cl	difluorochloromethane	chf2cl
716	CHFCl₂	fluorodichloromethane	chfcl2
717	CDCl₃	trichloromethane-d	cdcl3
718	CHCl₃	Chloroform	chcl3
719	SiHCl₃	Trichlorosilane	sihcl3
720	CHF₂I	difluoroiodomethane	chf2i
721	CHFClI	fluorochloroiodomethane	chfcli
722	CHCl₂I	dichloroiodomethane	chcl2i
723	CHClBr₂	Methane, dibromochloro-	chclbr2
724	CHBr₃	bromoform	chbr3
725	CHI₃	Iodoform	chi3
726	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
727	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
728	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
729	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
730	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
731	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
732	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
733	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
734	CH₃COF	Acetyl fluoride	ch3cof
735	CH₂ClCHO	chloroacetaldehyde	ch2clcho
736	CH₃COCl	Acetyl Chloride	ch3cocl
737	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
738	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
739	CH₂CFCH₃	2-fluoropropene	2fpro
740	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
741	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
742	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
743	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
744	CH₃CH₂CH₂Br	n-propyl bromide	prbr
745	CH₃CHBrCH₃	i-propyl bromide	iprbr
746	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
747	C₅H₅	cyclopentadienyl radical	c5h5
748	C₅H₅^-	cylopentadienyl anion	c5h5-
749	C₅H₆	1,3-Cyclopentadiene	c542927
750	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
751	C₅H₆	3-Penten-1-yne, (E)-	c2004695
752	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
753	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
754	C₅H₆	Cyclopropylacetylene	c6746947
755	C₅H₇	1,3-pentadienyl radical	pdyl
756	C₅H₇	cyclopentenyl radical	cpyl
757	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
758	C₅H₈	1,2-Pentadiene	c591957
759	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
760	C₅H₈	1,3-Pentadiene, (E)-	c2004708
761	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
762	C₅H₈	1,4-Pentadiene	c591935
763	C₅H₈	1-pentyne	a1pentyne
764	C₅H₈	2,3-Pentadiene	c591968
765	C₅H₈	Cyclobutane, methylene-	c1120565
766	C₅H₈	Cyclopentene	c142290
767	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
768	C₅H₁₀	1-Butene, 2-methyl-	c563462
769	C₅H₁₀	2-Butene, 2-methyl-	c513359
770	C₅H₁₀	2-Pentene, (E)-	c646048
771	C₅H₁₀	2-Pentene, (Z)-	c627203
772	C₅H₁₀	Cyclopentane	c287923
773	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
774	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
775	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
776	C₅H₁₂	Butane, 2-methyl-	buta2
777	C₅H₁₂	Pentane	pentane
778	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
779	Si(CH₃)₄	tetramethylsilane	tms
780	N₂O₃	Dinitrogen trioxide	n2o3
781	C₃H₂N₂	Malononitrile	c3h2n2
782	C₂H₃N₃	1H-1,2,4-Triazole	c288880
783	C₃H₄N₂	1H-Pyrazole	1hpyraz
784	C₄H₅N	(E)-2-Butenenitrile	c627269
785	C₄H₅N	(Z)-2-Butenenitrile	c1190767
786	C₄H₅N	2H-pyrrole	pyrrole2
787	C₄H₅N	3H-pyrrole	pyrrole3
788	C₄H₅N	Cyclopropanecarbonitrile	c5500210
789	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
790	C₃H₆N₂	3-Aminopropionitrile	c151188
791	C₅H₈	Bicyclo[2.1.0]pentane	c185944
792	C₅H₈	Spiropentane	c157404
793	C₄H₉N	Cyclobutylamine	cbam
794	C₄H₉N	Pyrrolidine	pyrrolidine
795	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
796	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
797	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
798	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
799	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
800	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
801	C₃O₂⁺	Carbon suboxide cation	c3o2+
802	CaCO₃	Calcium Carbonate	caco3
803	ONONO	Nitrosyl nitrite	onono
804	PO₄^---	phosphate	po4---
805	SO₄^--	sulfate	so4--
806	HOONO₂	peroxy nitric acid	hoono2
807	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
808	C₃H₂O₂	Propiolic acid	c3h2o2
809	CHOCOOH	oxo acetic acid	oaa
810	H₂SO₄	Sulfuric acid	h2so4
811	H₂SeO₄	Selenic acid	h2seo4
812	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
813	CH₃NO₃	Methyl nitrate	ch3no3
814	H₃PO₄	Phosphoric Acid	h3po4
815	C₄H₄O	Furan	furan
816	C₄H₄O⁺	Furan cation	furan+
817	C₄H₄S	Thiophene	furans
818	C₃H₄O₂	β–Propiolactone	beta
819	C₃H₄O₂	2-Propenoic acid	propenoic2
820	C₃H₄O₂	Methyl glyoxal	megly
821	C₃H₄O₂	propanedial	propanedial
822	C₃H₄O₂	propenalol	propenalol
823	HOCHCCHOH	allenediol	aldiol
824	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
825	C₂H₄O₃	trioxolane124	triox
826	HOCH₂COOH	Hydroxyacetic acid	hac
827	CH₂CHCONH₂	Acrylamide	c79061
828	CH₅N₃S	Hydrazinecarbothioamide	c79196
829	H₂NCH₂COOH	Glycine	glycine
830	C₄H₆O	cis-2-butenal	butenal2c
831	C₄H₆O	Cyclobutanone	cbutone
832	C₄H₆O	Furan, 2,3-dihydro-	furan23h
833	C₄H₆O	Furan, 2,5-dihydro-	furan25h
834	CH₂CHOCHCH₂	Vinyl ether	vinylether
835	CHOCHCHCH₃	2-Butenal	butenal2
836	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
837	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
838	C₂H₆N₂O	Urea, methyl-	c598505
839	C₃H₆O₂	1,3-Dioxolane	dioxolane
840	CH₃COOCH₃	methyl acetate	aame
841	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
842	C₃H₇NO	dimethylformamide	dmf
843	C₃H₇NO	Propanamide	propanam
844	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
845	C₄H₈O	Cyclobutanol	c2919235
846	C₄H₈O	Furan, tetrahydro-	thf
847	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
848	CH₃COCH₂CH₃	2-Butanone	buta2one
849	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
850	CHOCH₂CH₂CH₃	Butanal	butanal
851	C₃H₈O₂	1,3-Propanediol	c504632
852	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
853	C₃H₈O₂	Methane, dimethoxy-	c109875
854	C₃H₈O₂	Propylene glycol	c57556
855	C₃H₈S₂	1,3-Propanedithiol	c109808
856	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
857	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
858	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
859	C₄H₁₀O	Propane, 2-methoxy-	c598538
860	C₄H₁₀O⁺	1-Butanol cation	butanol1+
861	C₂H₅SC₂H₅	Diethyl sulfide	etset
862	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
863	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
864	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
865	FNO₃	Fluorine nitrate	fno3
866	ClONO₂	Chlorine nitrate	clono2
867	TiCl₄	Titanium tetrachloride	ticl4
868	ClO₄^-	perchlorate anion	clo4-
869	BF₄^-	tetrafluoroboron anion	bf4-
870	ClFO₃	Perchloryl fluoride	clfo3
871	SO₂F₂	Sulfuryl fluoride	so2f2
872	SO₂Cl₂	Sulfuryl chloride	so2cl2
873	F₃NO	Nitrogen trifluoride oxide	f3no
874	F₃PO	Phosphoryl fluoride	pf3o
875	Cl₃PO	Phosphoryl chloride	pcl3o
876	CF₄	Carbon tetrafluoride	cf4
877	SiF₄	Silicon tetrafluoride	sif4
878	CFCl₃	Trichloromonofluoromethane	cfcl3
879	CCl₄⁺	Carbon tetrachloride cation	ccl4+
880	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
881	SiCl₄	Silane, tetrachloro-	sicl4
882	CF₃I	trifluoroiodomethane	cf3i
883	CBrCl₃	Methane, bromotrichloro-	cbrcl3
884	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
885	GeCl₄	Germanium Tetrachloride	gecl4
886	CCl₃I	trichloroiodomethane	ccl3i
887	CFClBrI	fluorochlorobromoiodomethane	cfclbri
888	CF₂I₂	difluorodiiodomethane	cf2i2
889	CBr₄	Carbon tetrabromide	cbr4
890	CCl₂I₂	dichlorodiiodomethane	ccl2i2
891	CBr₃I	tribromoiododmethane	cbr3i
892	CI₄	tetraiodomethane	ci4
893	SiI₄	silicon tetraiodide	sii4
894	C₂HF₃	Trifluoroethylene	c2hf3
895	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
896	CHClCCl₂	Trichloroethylene	chclccl2
897	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
898	HClO₄	perchloric acid	hclo4
899	HSO₃F	Fluorosulfonic acid	hso3f
900	CF₃OH	trifluoromethanol	cf3oh
901	CHClCCHCl	1,3-dichloroallene	chclcchcl
902	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
903	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
904	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
905	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
906	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
907	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
908	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
909	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
910	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
911	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
912	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
913	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
914	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
915	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
916	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
917	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
918	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
919	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
920	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
921	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
922	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
923	C₄H₉F	1-fluorobutane	butaf1
924	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
925	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
926	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
927	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
928	XeF₄	Xenon tetrafluoride	xef4
929	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
930	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
931	C₆H₄	Benzyne	benzyne
932	C₆H₅	phenyl	phenyl
933	C₆H₅^-	phenyl anion	phenyl-
934	C₆H₆	2,4-Hexadiyne	hexadiyne
935	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
936	C₆H₆⁺	Benzene cation	c6h6+
937	C₆H₈	(E)-hexa-1,3,5-triene	c821078
938	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
939	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
940	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
941	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
942	C₆H₈	3-Methylenecyclopentene	c930267
943	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
944	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
945	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
946	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
947	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
948	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
949	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
950	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
951	C₆H₁₀	1-Hexyne	hexyne1
952	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
953	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
954	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
955	C₆H₁₀	2-Hexyne	c764352
956	C₆H₁₀	cyclohexene	cyclohexene
957	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
958	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
959	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
960	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
961	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
962	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
963	C₆H₁₂	(E)-2-Hexene	e2hexene
964	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
965	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
966	C₆H₁₂	(Z)-hex-2-ene	z2hexene
967	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
968	C₆H₁₂	3-methylenepentane	c760214
969	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
970	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
971	C₆H₁₂	Cyclohexane	cyclohexane
972	C₆H₁₂	Cyclopentane, methyl-	c96377
973	C₆H₁₂	Ethylcyclobutane	c4806615
974	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
975	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
976	C₆H₁₄	Hexane	hexane
977	C₆H₁₄	Pentane, 2-methyl-	penta2
978	C₆H₁₄	Pentane, 3-methyl-	penta3
979	C₄N₂	2-Butynedinitrile	c4n2
980	C₂H₂N₄	sym-tetrazine	ttz
981	C₃H₃N₃	1,3,5-Triazine	triazine135
982	CH₃N₅	5-Aminotetrazole	c4418615
983	C₄H₄N₂	1,3-Diazine	diazine13
984	C₄H₄N₂	Pyrazine	pyrazine
985	C₄H₄N₂	Pyridazine	pyridazine
986	C₄H₄N₂	Succinonitrile	c110612
987	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
988	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
989	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
990	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
991	C₅H₅N	E-2,4-pentadienenitrile	bdcn
992	C₅H₅N	Pyridine	pyridine
993	B₃N₃H₆	borazine	borazine
994	C₆H₆	Fulvene	fulvene
995	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
996	C₅H₇N	(E)-2-Pentenenitrile	c26294984
997	C₅H₇N	(E)-3-Pentenenitrile	c16529661
998	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
999	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1000	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1001	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1002	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1003	C₅H₉N	Pentanenitrile	c110598
1004	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1005	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1006	C₅H₁₁N	Cyclopentanamine	cypentam
1007	C₅H₁₁N	Piperidine	piper
1008	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1009	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1010	Li₂CO₃	Lithium Carbonate	li2co3
1011	Na₂CO₃	Sodium Carbonate	na2co3
1012	C₂O₄^--	oxalate anion	c2o4
1013	C₂H₃NO₃	Oxamic acid	oxamic
1014	C₄H₄O₂	2(5H)-Furanone	furanone
1015	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1016	C₂H₄N₂O₂	Oxalamide	oxalamide
1017	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1018	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1019	C₄H₅NO	3-Methylisoxazole	isox3m
1020	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1021	C₄H₅NS	4-Methylthiazole	c693958
1022	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1023	C₅H₆O	2-methylfuran	furan2m
1024	C₅H₆O	3-Methylfuran	furan3m
1025	C₅H₆S	Thiophene, 2-methyl-	c554143
1026	C₅H₆S	Thiophene, 3-methyl-	c616444
1027	C₄H₆O₂	2,3-Butanedione	c431038
1028	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1029	C₄H₆O₂	Crotonic Acid	crot
1030	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1031	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1032	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1033	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1034	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1035	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1036	C₄H₆OS	Vinyl sulfoxide	c1115157
1037	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1038	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1039	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1040	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1041	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1042	C₄H₇NO	2-Pyrrolidinone	c616455
1043	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1044	C₄H₇NO	Methacrylamide	c79390
1045	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1046	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1047	C₃H₇ONO	Propyl nitrite	prono
1048	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1049	CH₃CH(NH₂)COOH	Alanine	alanine
1050	CH₃NHCH₂COOH	Sarcosine	sarcosine
1051	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1052	NH₂COOC₂H₅	Urethane	urethane
1053	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1054	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1055	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1056	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1057	C₄H₈O₂	1,3-Dioxane	dioxan13
1058	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1059	C₄H₈O₂	1,4-Dioxane	dioxan14
1060	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1061	C₄H₈OS	s-Ethyl thioacetate	c625605
1062	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1063	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1064	C₄H₉NO	Butanamide	c541355
1065	C₄H₉NO	Propanamide, 2-methyl-	c563837
1066	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1067	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1068	C₅H₁₀O	2-Pentanone	mpk
1069	C₅H₁₀O	Cyclopentanol	c96413
1070	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1071	C₅H₁₀O	Pentanal	pal
1072	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1073	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1074	C₅H₁₀S	Cyclopentanethiol	c1679078
1075	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1076	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1077	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1078	C₄H₁₀O₂	1,3-Butanediol	budiol13
1079	C₄H₁₀O₂	1,4-Butanediol	budiol14
1080	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1081	C₄H₁₀OS	Diethyl sulfoxide	c70291
1082	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1083	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1084	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1085	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1086	C₅H₁₂O	1-Pentanol	pentanol1
1087	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1088	C₅H₁₂O	2-Pentanol	peol2
1089	C₅H₁₂O	3-Pentanol	pentan3ol
1090	C₅H₁₂O	Butane, 1-methoxy-	meobu
1091	C₅H₁₂O	Propane, 1-ethoxy-	proet
1092	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1093	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1094	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1095	C₅H₁₂S	1-Pentanethiol	c110667
1096	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1097	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1098	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1099	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1100	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1101	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1102	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1103	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1104	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1105	B₂F₄	Diboron tetrafluoride	b2f4
1106	C₂F₄	Tetrafluoroethylene	c2f4
1107	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1108	C₂FCl₃	fluorotrichloroethene	c2fcl3
1109	C₂Cl₄	Tetrachloroethylene	c2cl4
1110	AsF₅	Arsenic pentafluoride	asf5
1111	PCl₅	Phosphorus pentachloride	pcl5
1112	SF₅	Sulfur pentafluoride	sf5
1113	SbCl₅	Antimony pentachloride	sbcl5
1114	BrF₅	bromine pentafluoride	brf5
1115	ClF₅	chlorinepentafluoride	clf5
1116	IF₅	pentafluoroiodine	if5
1117	CF₃CHO	trifluoroacetaldehyde	cf3cho
1118	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1119	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1120	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1121	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1122	CF₃COOH	trifluoroacetic acid	cf3cooh
1123	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1124	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1125	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1126	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1127	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1128	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1129	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1130	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1131	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1132	C₆H₅CH₂	benzyl radical	benzyl
1133	C₆H₅CH₃	toluene	toluene
1134	C₇H₈	cycloheptatriene	cht
1135	C₇H₈	Norbornadiene	norbor
1136	C₇H₈	Quadricyclane	qucy
1137	C₇H₁₂	Norbornane	nor
1138	C₇H₁₄	cycloheptane	c7h14
1139	C₇H₁₆	2-methylhexane	2mhex
1140	C₇H₁₆	3-methylhexane	hex3m
1141	C₇H₁₆	heptane	heptane
1142	C₆H₇N	2-Methylpyridine	mp
1143	C₆H₅NH₂	aniline	aniline
1144	C₆H₁₃N	2-Methylpiperidine	pip2m
1145	C₆H₁₃N	cyclohexanamine	cham
1146	C₆H₁₅N	triethylamine	tea
1147	N₂O₅	Dinitrogen pentoxide	n2o5
1148	C₄H₂O₃	Maleic Anhydride	malan
1149	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1150	C₆H₅O	phenoxy radical	phenoxy
1151	C₅H₅NO	2(1H)-Pyridinone	c72762006
1152	C₅H₅NO	2(3H)-Pyridinone	c9000048
1153	C₅H₅NO	2(5H)-Pyridinone	c9000037
1154	C₅H₅NO	2-Pyridinol	c109104
1155	C₅H₅NO	3(2H)-Pyridinone	c9000004
1156	C₅H₅NO	3(4H)-Pyridinone	c9000026
1157	C₅H₅NO	3(6H)-Pyridinone	c9000015
1158	C₅H₅NO	3-Pyridinol	c109002
1159	C₅H₅NO	4(1H)-Pryidinone	c9000060
1160	C₅H₅NO	4(3H)-Pryidinone	c9000059
1161	C₅H₅NO	4-Pyridinol	c626642
1162	C₆H₅OH	phenol	phenol
1163	C₆H₆O	2,4-Cyclohexadienone	c24599573
1164	C₆H₅SH	Benzenethiol	phsh
1165	C₄H₈O₂S	Sulfolane	sulfolane
1166	CH(C₂H₃)₃	trivinyl methane	tvm
1167	C₆H₁₀O	cyclohexanone	chexo
1168	C₆H₁₂O	hexanal	c6h12o
1169	C₃H₇OC₃H₇	di-n-propyl ether	propr
1170	CF₃COF	trifluoroacetyl fluoride	cf3cof
1171	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1172	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1173	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1174	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1175	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1176	C₆H₅F	Fluorobenzene	bzf
1177	C₆H₅Cl	chlorobenzene	bzcl
1178	C₆H₅Br	bromobenzene	bzbr
1179	C₆H₅CCH	phenylacetylene	phac
1180	C₈H₆	benzocyclobutadiene	bcbd
1181	C₈H₆	Pentalene	pentalene
1182	C₆H₅CHCH₂	Styrene	styrene
1183	C₈H₈	cyclooctatetraene	cot
1184	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1185	CH₃C₆H₄CH₃	meta-xylene	mxylene
1186	CH₃C₆H₄CH₃	paraxylene	pxylene
1187	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1188	C₈H₁₆	cyclooctane	cyclooct
1189	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1190	C₈H₁₈	Octane	c8h18
1191	C₆H₅CN	phenyl cyanide	phcn
1192	C₄O₄^--	squarate dianion	c4o4--
1193	S₈	Octasulfur	s8
1194	C₆H₄O₂	parabenzoquinone	pbq
1195	C₄H₄N₂O₂	Uracil	uracil
1196	C₆H₅OCH₃	Anisole	anisole
1197	C₆H₁₂O₂	Methyl pivalate	c598981
1198	C₆H₁₂O₂	Hexanoic acid	hexa
1199	C₄F₄	tetrafluorcyclobutadiene	c4f4
1200	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1201	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1202	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1203	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1204	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1205	C₂F₆	hexafluoroethane	c2f6
1206	IF₇	Iodine heptafluoride	if7
1207	C₆H₄F₂	metadifluorobenzene	mdfb
1208	C₆H₄F₂	orthodifluorobenzene	odfb
1209	C₉H₈	Indene	indene
1210	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1211	C₉H₁₂	n-propyl benzene	prbz
1212	C₉H₂₀	Nonane	nonane
1213	C₅H₄N₄	purine	purine
1214	C₈H₇N	Indole	indole
1215	C₆H₅NO₂	Nitrobenzene	c6h5no2
1216	C₆H₅COOH	benzoic acid	benzo
1217	CH₃COC₆H₅	acetophenone	acph
1218	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1219	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1220	C₁₀H₁₆	adamantane	adamantane
1221	C₆N₄	Tetracyanoethylene	tcne
1222	C₆N₄^-	tetracyanoethylene anion	tcne-
1223	C₄F₆	perfluorobutadiene	c4f6
1224	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1225	C₃F₈	perfluoropropane	c3f8
1226	Fe(CO)₅	Iron pentacarbonyl	ipc
1227	Fe(C₅H₅)₂	ferrocene	fecp2
1228	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1229	C₁₂H₈	Acenaphthylene	acenaph
1230	C₁₂H₁₀	biphenyl	biphenyl
1231	C₁₂H₁₀	Heptalene	heptalene
1232	C₆H₁₂O₆	Inositol	inositol
1233	C₆F₆	hexafluorobenzene	c6f6
1234	C₁₄H₁₀	Anthracene	anth
1235	C₁₄H₁₀	Phenanthrene	phenanthrene
1236	C₁₂H₁₀N₂	azobenzene	azobenzene
1237	C₁₆H₁₀	Pyrene	pyrene
1238	C₁₈H₁₂	Tetracene	tetracene
1239	C₂₄H₁₂	Coronene	coronene
1240	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