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

List of which calculations are completed at QCISD(T)=FULL /cc-pVTZ

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	¹Σ	C_∞v
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	BeH	beryllium monohydride	²Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	TiH	Titanium monohydride	⁴Φ	C_∞v
17	ZnH⁺	Zinc, protonated
18	BeH₂⁺	Beryllium dihydride cation
19	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
20	Al	Aluminum atom	²P	K_h
21	Al^-	Aluminum atom anion	³P	K_h
22	Al^-	Aluminum atom anion	¹D	K_h
23	Al⁺	Aluminum atom cation	¹S	K_h
24	Sc	Scandium atom	²D	K_h
25	Sc⁺	Scandium cation	³D	K_h
26	Ga	Gallium atom	²P
27	Ga^-	Gallium atom anion	³P	O_h
28	Ga⁺	Gallium atom cation	¹S
29	BH	Boron monohydride	¹Σ	C_∞v
30	BH	Boron monohydride	³Π	C_∞v
31	ScH	Scandium monohydride	¹Σ	C_∞v
32	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
33	GaH	Gallium monohydride	¹Σ	C_∞v
34	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
35	BH₃⁺	boron trihydride cation	²B₂	C_2v
36	BH₃⁺	boron trihydride cation		C_2v
37	AlH₃	aluminum trihydride	¹A₁^'	D_3h
38	AlH₃^-	aluminum trihydride anion		C_3v
39	ScH₃	Scandium trihydride	¹A₁^'	D_3h
40	ScH₃	Scandium trihydride	¹A₁	C_3v
41	BH₄	borohydride	²B₂	C_2v
42	BH₄^-	borohydride anion	¹A₁	T_d
43	C	Carbon atom	³P₀	K_h
44	C^-	Carbon atom anion	⁴S	K_h
45	C^-	Carbon atom anion	²D	K_h
46	Si^-	Silicon atom anion	⁴S	K_h
47	Ge	Germanium atom	³P	K_h
48	Ge^-	Germanium anion	⁴S	K_h
49	Ge⁺	Germanium cation	²P	K_h
50	CH	Methylidyne	²Π_1/2	C_∞v
51	SiH	Silylidyne	²Π	C_∞v
52	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
53	GeH	germylidene	²Π	C_∞v
54	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
55	CH₂	Methylene	³B₁	C_2v
56	CH₂	Methylene	³Σ_G	D_∞h
57	CH₂	Methylene	¹A₁	C_2v
58	CH₂^-	methylene anion	²B₁	C_2v
59	CH₂⁺	methylene cation	²A₁	C_2v
60	CH₂⁺	methylene cation	²Π	D_∞h
61	GeH₂	germylene	¹A₁	C_2v
62	CH₃	Methyl radical	²A₁	D_3h
63	CH₃^-	methyl anion	¹A₁	C_3v
64	CH₃⁺	methyl cation	¹A₁^'	D_3h
65	SiH₃	Silyl radical	²A₁	C_3v
66	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
67	GeH₃	Germyl radical	²A₁	C_3v
68	GeH₃⁺	germyl cation	¹A₁^'	D_3h
69	CH₄	Methane	¹A₁	T_d
70	CH₄^-	Methane anion	²A₁	T_d
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 cation	⁵Σ	C_∞v
114	HSe	Selenium monohydride	²Π	C_∞v
115	HSe^-	selenium monohydride anion	¹Σ	C_∞v
116	HSe⁺	selenium monohydride cation	³Σ	C_∞v
117	H₂O	Water	¹A₁	C_2v
118	H₂O^-	water anion	²A₁	C_2v
119	H₂O^-	water anion	²A^'	C_s
120	H₂O⁺	water cation	²B₁	C_2v
121	HDO	Water-d1	¹A₁	C_2v
122	H₂S	Hydrogen sulfide	¹A₁	C_2v
123	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
124	H₂Se	Hydrogen selenide	¹A₁	C_2v
125	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
126	H₃O⁺	hydronium cation	¹A₁	C_3v
127	H₃S⁺	Sulfonium cation	¹A₁	C_3v
128	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
129	F	Fluorine atom	²P	K_h
130	F^-	Fluorine atom anion	¹S	K_h
131	F⁺	Fluorine atom cation	³S	K_h
132	F⁺	Fluorine atom cation	¹D	K_h
133	Cl	Chlorine atom	²P	K_h
134	Cl^-	Chlorine atom anion	¹S	K_h
135	Cl⁺	Chlorine atom cation	³P	K_h
136	Cl⁺	Chlorine atom cation	¹D	K_h
137	Br	Bromine atom	²P	K_h
138	Br^-	Bromine atom anion	¹S	K_h
139	Br⁺	Bromine atom cation	³P	K_h
140	HF	Hydrogen fluoride	¹Σ	C_∞v
141	HF^-	hydrogen fluoride anion	²Σ	C_∞v
142	HF⁺	hydrogen fluoride cation	²Π	C_∞v
143	HCl	Hydrogen chloride	¹Σ	C_∞v
144	HCl^-	hydrogen chloride anion	²Σ	C_∞v
145	HCl⁺	hydrogen chloride cation	²Π	C_∞v
146	HBr	hydrogen bromide	¹Σ	C_∞v
147	HBr^-	hydrogen bromide anion	²Σ	C_∞v
148	HBr⁺	hydrogen bromide cation	²Π	C_∞v
149	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
150	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
151	Ne	Neon atom	¹S	K_h
152	Ne	Neon atom
153	Kr	Krypton atom	¹S	K_h
154	Kr⁺	Krypton cation	²P	K_h
155	HeLi⁺	Helium Lithium cation
156	NeH	neon hydrogen	²Σ	C_∞v
157	ArH⁺	Argon hydride cation	¹Σ	C_∞v
158	KrH⁺	Protonated Krypton	¹Σ	C_∞v
159	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
160	NaLi	lithium sodium	¹Σ	C_∞v
161	Na₂	Sodium diatomic	¹Σ_g	D_∞h
162	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
163	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
164	BeMg	Beryllium Magnesium	¹Σ	C_∞v
165	LiB	Lithium boride	³Π	C_∞v
166	LiAl	Lithium Aluminum
167	NaAl	Sodium aluminum	¹Σ	C_∞v
168	BeB	Beryllium monoboride	²Π	C_∞v
169	B₂	Boron diatomic	¹Σ_g	D_∞h
170	B₂⁺	Boron diatomic cation	²Π	D_∞h
171	BAl	Boron Aluminum	³Σ	C_∞v
172	BGa	Boron Gallium	³Σ	C_∞v
173	AlGa	Aluminum Gallium	³Σ	C_∞v
174	AlGa	Aluminum Gallium	¹Σ	C_∞v
175	Ga₂	Gallium diatomic	³P_iu
176	HBBH	Diborane(2)	³Σ_G	D_∞h
177	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
178	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
179	B₂H₆	Diborane	¹A_g	D_2h
180	B₂H₆⁺	Diborane cation
181	Ga₂H₆	digallane	¹A_G	D_2h
182	BeC	Beryllium Carbide	³Σ^-	C_∞v
183	BeC	Beryllium Carbide
184	CaC	Calcium monocarbide
185	AlC	Aluminum carbide	⁴Σ	C_∞v
186	BSi	Boron silicide	⁴Σ	C_∞v
187	BSi	Boron silicide	²Σ	C_∞v
188	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
189	C₂	Carbon diatomic	³Σ_g^-
190	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
191	GeC	Germanium monocarbide	¹Σ	C_∞v
192	SiGe	Silicon Germanium
193	C₂H	Ethynyl radical	²Σ	C_∞v
194	C₂H^-	Ethynyl anion	¹Σ	C_∞v
195	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
196	C₂H₂⁺	acetylene cation
197	H₂CC^-	vinylidene anion
198	HCCH^-	acetylene anion
199	HCCH^-	acetylene anion
200	Si₂H₂	disilyne
201	Si₂H₂	disilyne
202	Si₂H₂	disilyne
203	Si₂H₂	disilyne
204	CH₃Li	methyl lithium	¹A₁	C_3v
205	CH₂BH	methyleneborane	¹A₁	C_2v
206	C₂H₃	vinyl	²A^'	C_s
207	C₂H₃^-	vinyl anion	¹A^'	C_s
208	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
209	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
210	C₂H₄^-	Ethylene anion	²A_g	C_2h
211	C₂H₄⁺	Ethylene cation	²B₃	D₂
212	Si₂H₄	Disilene
213	Si₂H₄	Disilene
214	Si₂H₄	Disilene
215	CH₃BH₂	methylborane	¹A^'	C_s
216	C₂H₅	Ethyl radical	²A^'	C_s
217	C₂H₆	Ethane	¹A_1g	D_3d
218	CH₃SiH₃	methyl silane	¹A₁	C₃
219	Si₂H₆	disilane	¹E_u	D_3d
220	LiN	Lithium Nitride	³Σ	C_∞v
221	LiP	Lithium monophosphide
222	LiP	Lithium monophosphide
223	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
224	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
225	MgN	Magnesium Nitride
226	MgN	Magnesium Nitride
227	BP	Boron monophosphide	³Π	C_∞v
228	BP	Boron monophosphide	¹Σ	C_∞v
229	AlP	Aluminum monophosphide	³Σ	C_∞v
230	AlP	Aluminum monophosphide	³Π	C_∞v
231	AlP	Aluminum monophosphide	¹Σ	C_∞v
232	GaP	Gallium monophosphide	³Σ	C_∞v
233	GaP	Gallium monophosphide	¹Σ	C_∞v
234	GaAs	Gallium arsenide	³Π
235	GaAs	Gallium arsenide	¹Σ
236	BN	boron nitride	³Π	C_∞v
237	BN	boron nitride	¹Σ	C_∞v
238	CN	Cyano radical	²Σ	C_∞v
239	CN^-	cyanide anion	¹Σ	C_∞v
240	SiP	Silicon monophosphide	²Π	C_∞v
241	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
242	N₂	Nitrogen diatomic
243	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
244	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
245	PN	Phosphorus mononitride	¹Σ	C_∞v
246	HCN	Hydrogen cyanide	¹Σ	C_∞v
247	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
248	HNC⁺	hydrogen isocyanide cation
249	HCP⁺	Phosphaethyne cation
250	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
251	LiNH₂	lithium amide
252	HBNH	Boranimine	¹Σ	C_∞v
253	H₂NN	Isodiazene
254	N₂H₂	(E)-diazene	¹A_g	C_2h
255	N₂H₂	(Z)-Diazene	¹A₁	C_2v
256	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
257	CH₂NH	Methanimine	¹A^'	C_s
258	CH₂NH⁺	Methanimine cation
259	CHNH₂	aminomethylene
260	CHNH₂⁺	Aminocarbene cation
261	BH₂NH₂	Boranamine
262	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
263	N₂H₄	Hydrazine	¹A	C₂
264	N₂H₄⁺	hydrazine cation	²A_G	C_2h
265	CH₃NH₂	methyl amine	¹A^'	C_s
266	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
267	SiH₃NH₂	Silane, amino
268	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
269	BH₃PH₃	borane phosphine
270	BH₃NH₃	borane ammonia	¹A₁	C_3v
271	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
272	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
273	N₂H₇⁺	ammonia ammonium dimer
274	LiO	lithium oxide	²Σ	C_∞v
275	LiS	Lithium monosulfide	²Π	C_∞v
276	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
277	NaO	sodium monoxide	²Σ	C_∞v
278	NaS	Sodium sulfide	²Π	C_∞v
279	LiSe	Lithium monoselenide
280	CaO	Calcium monoxide	¹Σ	C_∞v
281	CaS	Calcium sulfide	¹Σ	C_∞v
282	BO	boron monoxide	²Σ	C_∞v
283	ScO	Scandium monoxide	²Σ	C_∞v
284	GaO	Gallium monoxide	²Σ	C_∞v
285	GaS	Gallium monosulfide
286	CO	Carbon monoxide	¹Σ	C_∞v
287	CO^-	carbon monoxide anion	²Π	C_∞v
288	CO⁺	carbon monoxide cation	²Σ	C_∞v
289	SiO	Silicon monoxide	¹Σ	C_∞v
290	SiS	silicon monosulfide	¹Σ	C_∞v
291	TiO	Titanium monoxide	³Δ	C_∞v
292	CSe	Carbon monoselenide	¹Σ	C_∞v
293	GeO	Germanium monoxide	¹Σ	C_∞v
294	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
295	GeS	Germanium monosulfide	¹Σ	C_∞v
296	SiSe	Silicon Monoselenide
297	SiSe⁺	Silicon Monoselenide cation
298	GeSe	Germanium monoselenide
299	NO	Nitric oxide	²Π	C_∞v
300	NO^-	nitric oxide anion	³Σ	C_∞v
301	NO⁺	nitric oxide cation	¹Σ	C_∞v
302	NS	Mononitrogen monosulfide	²Π	C_∞v
303	PO	Phosphorus monoxide	²Π	C_∞v
304	PS	phosphorus sulfide	²Σ	C_∞v
305	VO	Vanadium monoxide	⁴Σ^-
306	NSe	Nitrogen monoselenide	²Π	C_∞v
307	AsS	Arsenic monosulfide	²Π	C_∞v
308	PSe	Phosphorus monoselenide	²Π	C_∞v
309	AsSe	Arsenic monoselenide	²Π	C_∞v
310	O₂	Oxygen diatomic	³Σ_g	D_∞h
311	O₂^-	oxygen diatomic anion	²Π	D_∞h
312	O₂^--	dioxygen dianion
313	SO	Sulfur monoxide	³Σ	C_∞v
314	SO	Sulfur monoxide	¹Σ	C_∞v
315	SO⁺	sulfur monoxide cation	²Π	C_∞v
316	S₂	Sulfur diatomic	³Σ_g	D_∞h
317	SeO	Selenium monoxide	³Σ	C_∞v
318	Se₂	Selenium diatomic	³Σ_g	D_∞h
319	LiOH	lithium hydroxide	¹Σ	C_∞v
320	BeOH	beryllium monohydroxide	²A^'	C_s
321	BeOH	beryllium monohydroxide	²Σ	C_∞v
322	HBO	Boron hydride oxide	¹Σ	C_∞v
323	HBS	hydrogen boron sulfide	¹Σ	C_∞v
324	COH	Hydroxymethylidyne
325	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
326	HCO	Formyl radical	²A^'	C_s
327	HCO^-	formyl anion	¹A^'	C_s
328	HCO⁺	Formyl cation	¹Σ	C_∞v
329	HNO	Nitrosyl hydride	¹A^'	C_s
330	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
331	NOH	Hydroxyimidogen	³A^"	C_s
332	NOH⁺	O-protonated nitric oxide	²A^'	C_s
333	HO₂	Hydroperoxy radical	²A^"	C_s
334	HO₂⁺	Hydroperoxy cation	³A^"	C_s
335	HSO⁺	Sulfur Monoxide, S-protonated
336	SOH	Sulfur Hydroxide
337	SOH⁺	Sulfur Monoxide, protonated
338	H₂CO^-	formaldehyde anion	²A^'	C_s
339	H₂CO^-	formaldehyde anion
340	H₂CO⁺	formaldehyde cation	²B₂	C_2v
341	H₂CS	Thioformaldehyde	¹A₁	C_2v
342	H₂CS^-	thioformaldehyde anion
343	H₂CS^-	thioformaldehyde anion
344	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
345	H₂CSe	Selenoformaldehyde
346	H₂NO	nitroxide	²B₁	C_2v
347	H₂NO	nitroxide	²A^'	C_s
348	H₂O₂	Hydrogen peroxide	¹A	C₂
349	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
350	H₂OO	water oxide
351	HOSH	hydrogen thioperoxide
352	H₂S₂	Disulfane	¹A	C₂
353	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
354	H₂Se₂	hydrogen diselenide
355	CH₂OH	Hydroxymethyl radical	²A	C₁
356	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
357	CH₃O^-	methoxy anion	¹A₁	C_3v
358	CH₃O⁺	Methoxy cation	³A₁	C_3v
359	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
360	NH₂OH	hydroxylamine	¹A^'	C_s
361	NH₂OH⁺	Hydroxylamine cation
362	NH₂SH	Thiohydroxylamine
363	NH₂SH	Thiohydroxylamine
364	NH₃S	sulfidoazane
365	CH₃OH	Methyl alcohol	¹A^'	C_s
366	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
367	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
368	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
369	CH₃SH	Methanethiol	¹A^'	C_s
370	CH₃SH⁺	Methanethiol cation	²A^"	C_s
371	SiH₃OH	silanol
372	NH₂OH₂⁺	protonated hydroxylamine
373	NH₃OH⁺	N-protonated hydroxylamine
374	H₂OH₂O	water dimer	¹A^'	C_s
375	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
376	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
377	LiF	lithium fluoride	¹Σ	C_∞v
378	LiCl	lithium chloride	¹Σ	C_∞v
379	NaF	sodium fluoride	¹Σ	C_∞v
380	NaF⁺	sodium fluoride cation	²Σ	C_∞v
381	NaCl	Sodium Chloride	¹Σ	C_∞v
382	NaCl⁺	sodium chloride cation	²Π	C_∞v
383	LiBr	Lithium Bromide	¹Σ	C_∞v
384	LiF⁺	lithium fluoride cation	²Π	C_∞v
385	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
386	TiCl	Titanium Monochloride	⁴Σ	C_∞v
387	ZnF	Zinc monofluoride	²Σ	C_∞v
388	CaBr	Calcium monobromide
389	BF	Boron monofluoride	¹Σ	C_∞v
390	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
391	ScF	Scandium monofluoride	¹Σ	C_∞v
392	GaF	Gallium monofluoride	¹Σ	C_∞v
393	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
394	AlBr	Aluminum monobromide
395	GaCl	Gallium monochloride	¹Σ_G	C_∞v
396	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
397	GaBr	Gallium monobromide
398	CF	Fluoromethylidyne	²Π	C_∞v
399	SiF	silicon monofluoride	²Π	C_∞v
400	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
401	SiCl	Clorosilylidyne	²Π	C_∞v
402	CBr	Carbon monobromide	²Π	C_∞v
403	GeF	Germanium monofluoride	²Π	C_∞v
404	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
405	GeCl	Germanium monochloride	²Π	C_∞v
406	GeCl⁺	Germanium monochloride cation
407	SiBr	Silicon monobromide	²Π	C_∞v
408	SiBr⁺	Silicon monobromide cation
409	NCl	nitrogen monochloride	³Σ	C_∞v
410	AsF	Arsenic monofluoride	³Σ	C_∞v
411	AsCl	Arsenic monochloride	³Σ	C_∞v
412	PBr	Phosphorus monobromide
413	FO	Oxygen monofluoride	²Π	C_∞v
414	ClO	Monochlorine monoxide	²Π	C_∞v
415	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
416	SF	Monosulfur monofluoride	²Π	C_∞v
417	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
418	SCl	sulfur monochloride	²Π	C_∞v
419	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
420	BrO	Bromine monoxide	²Π	C_∞v
421	BrO⁺	Bromine monoxide cation
422	SeF	Selenium monofluoride	²Π	C_∞v
423	SBr	Sulfur monobromide radical
424	SBr⁺	Sulfur monobromide cation
425	SeCl	Selenium monochloride	²Π	C_∞v
426	SeBr	Selenium monobromide
427	BrCl	Bromine monochloride	¹Σ	C_∞v
428	F₂	Fluorine diatomic	¹Σ_g	D_∞h
429	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
430	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
431	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
432	ClF⁺	clorine monofluoride cation	²Π	C_∞v
433	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
434	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
435	BrF	Bromine monofluoride	¹Σ	C_∞v
436	Br₂	Bromine diatomic	¹Σ_g	D_∞h
437	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
438	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
439	HCF	Fluoromethylene	¹A^'	C_s
440	HCF	Fluoromethylene	³A^"	C_s
441	HSiF	fluorosilylene
442	HSiCl	Chlorosilylene
443	HSiBr	monobromosilylene
444	HOF	Hypofluorous acid	¹A^'	C_s
445	HOCl	hypochlorous acid	¹A^'	C_s
446	HOCl⁺	hypochlorous acid cation
447	F₂H⁺	Fluorine, protonated	¹A^'	C_s
448	ClFH⁺	Chlorine fluoride, F-protonated
449	FClH⁺	Chlorine fluoride, Cl-protonated
450	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
451	CH₂Br	bromomethyl radical
452	CH₂F	fluoromethyl radical	²A	C_s
453	CH₂F⁺	fluoromethyl cation
454	CH₂Cl⁺	chloromethyl cation
455	CH₂Cl	chloromethyl radical	²A^'	C_s
456	CH₂Cl	chloromethyl radical	²B₁	C_2v
457	NH₂Cl	chloramine	¹A^'	C_s
458	CH₃F⁺	methyl fluoride cation
459	CH₃F	Methyl fluoride	¹A₁	C_3v
460	CH₃Cl	Methyl chloride	¹A₁	C_3v
461	SiH₃F	monofluorosilane	¹A₁	C_3v
462	SiH₃Cl	chlorosilane	¹A₁	C₁
463	CH₃Br	methyl bromide	¹A₁	C_3v
464	GeH₃F	monofluorogermane
465	GeH₃Cl	monochlorogermane
466	SiH₃Br	bromosilane	¹A₁	C_3v
467	NH₃Cl⁺	protonated monochloroammonia
468	CH₃ClH⁺	methyl chloride, protonated
469	NH₄Cl	Ammonium chloride
470	LiNe⁺	Lithium Neon cation
471	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
472	Ar₂	Argon diatomic	¹S_g	D_∞h
473	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
474	Li₃	Lithium trimer	²B₂	C_2v
475	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
476	C₃	carbon trimer	¹Σ_g	D_∞h
477	C₃	carbon trimer	¹A₁	C_2v
478	C₃⁺	carbon trimer cation	²B₂	C_2v
479	SiC₂	Silicon dicarbide
480	C₃H₃	cyclopropenyl radical	²A^'	C_s
481	C₃H₄	cyclopropene	¹A₁	C_2v
482	CH₂CCH₂	allene	¹A₁	D_2d
483	CH₃CCH	propyne	¹A^'	C_3v
484	C₃H₅	Allyl radical	²A^"	C_s
485	CH₂CHCH₃	Propene	¹A^'	C_s
486	C₃H₇	n-Propyl radical	²A^"	C₁
487	C₃H₇⁺	cyclopropane, protonated
488	CH₃CHCH₃	Isopropyl radical	²A	C₂
489	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
490	C₃H₈	Propane	¹A₁	C_2v
491	Si₃H₈	trisilane
492	LiCN	lithium cyanide	¹Σ	C*V LiCN
493	LiCN	lithium cyanide	¹A^'	C_s
494	NaCN	Sodium Cyanide	¹Σ	C_∞v
495	NaCN	Sodium Cyanide	¹A	C_s
496	CuCN	Copper cyanide	¹Σ	C_∞v
497	CuCN	Copper cyanide	³Π	C_s
498	ZnCN	Zinc monocyanide	²Σ	C_∞v
499	ZnNC	Zinc isocyanide	²Σ	C_∞v
500	AlCN	Aluminum monocyanide
501	AlNC	Aluminum isocyanide
502	CNN	Diazocarbene
503	N₃	azide radical	²Π_g	D_∞h
504	N₃⁺	azide cation	³Σ_g	D_∞h
505	N₃⁺	azide cation	³Σ	C_∞v
506	HCCN	cyanomethylene	³A^"	C_s
507	HCCN	cyanomethylene	³Σ	C_∞v
508	HCCN	cyanomethylene
509	HN₃	hydrogen azide	¹A^'	C_s
510	HN₃⁺	Hydrazoic acid cation
511	HNCNH	diiminomethane	¹A	C₂
512	NH₂CN	cyanamide	¹A₁	C_2v
513	HNNNH⁺	1,2-Triazadienium
514	NH₂NN⁺	hydrazoic acid, protonated
515	CH₃CN	Acetonitrile	¹A₁	C_3v
516	CH₃CN^-	acetonitrile anion	²E	C_3v
517	CHNCH₂	2H-Azirine
518	CHNHCH	1H-Azirine
519	H₂CCNH	Ethenimine
520	H₂CNCH	methyleneaminomethylene
521	HCCNH₂	Ethynamine
522	HCNCH₂⁺	2H-Azirine cation
523	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
524	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
525	NH₂CNH⁺	cyanamide, cn protonated
526	NH₃CN⁺	cyanamide, amine protonated
527	CH₂CHNH	vinylazine	²A^"	CS cis
528	CH₂CHNH	vinylazine	²A^"	CS trans
529	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
530	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
531	CH₃CH₂NH₂	Ethylamine
532	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
533	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
534	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
535	Li₂O	dilithium oxide	¹Σ_g	D_∞h
536	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
537	Li₂S	dilithium sulfide	¹A₁	C_2v
538	Na₂O	disodium monoxide	¹Σ_g	Linear
539	Na₂S	Sodium sulfide
540	Na₂S	Sodium sulfide
541	LiO₂	Lithium dioxide
542	NaO₂	Sodium superoxide
543	CCO	Dicarbon monoxide	³Σ	C_∞v
544	CCO	Dicarbon monoxide	¹Π	C_∞v
545	NCO	isocyanato radical	²Π	C_∞v
546	N₂O	Nitrous oxide	¹Σ	C_∞v
547	N₂O^-	Nitrous oxide anion	²A^'	C_s
548	OCS	Carbonyl sulfide	¹Σ	C_∞v
549	CS₂	Carbon disulfide	¹Σ_g	D_∞h
550	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
551	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
552	OCSe	Carbonyl selenide	¹Σ	C_∞v
553	SCSe	Carbon sulfide selenide
554	CSe₂	Carbon diselenide	¹A₁	D_∞h
555	NO₂	Nitrogen dioxide	²A₁	C_2v
556	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
557	NSO	sulfinyl amidogen
558	SNO	Nitrogen oxide sulfide
559	O₃	Ozone	¹A₁	C_s
560	SO₂	Sulfur dioxide	¹A₁	C_2v
561	SSO	Disulfur monoxide	¹A^'	C_s
562	S₃	Sulfur trimer	¹A₁	C_2v
563	S₃	Sulfur trimer
564	S₃⁺	Sulfur trimer cation	²B₂	C_2v
565	SeO₂	Selenium dioxide	¹A₁	C_2v
566	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
567	HCCO	ketenyl radical	²Π	C_∞v
568	HCCO	ketenyl radical	²A^"	C_s
569	HCNO	fulminic acid	¹Σ	C_∞v
570	HCNO	fulminic acid	¹A^'	C_s
571	HNCS	Isothiocyanic acid
572	HNCS	Isothiocyanic acid
573	HSCN	thiocyanic acid	¹A^'	C_s
574	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
575	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
576	HOCO	Hydrocarboxyl radical	¹A^'	cis
577	HOCO	Hydrocarboxyl radical	¹A^'	trans
578	O₃H⁺	protonated ozone	¹A^'	C_s
579	O₃H⁺	protonated ozone
580	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
581	C₂H₂O	Oxirene	¹A₁	C_2v
582	CH₂CO	Ketene	¹A₁	C_2v
583	CH₂CS	Thioketene
584	Be(OH)₂	Beryllium hydroxide
585	Be(OH)₂	Beryllium hydroxide
586	NH₂NO	Nitrosamide	¹A	C₁
587	H₂COO	Dioxymethyl radical	²A^'	C_s
588	H₂COO⁺	dioxymethyl cation	²A^'	C_s
589	HCOOH	Formic acid	¹A^'	C_s
590	HCOOH	Formic acid
591	HSSSH	trisulfane	¹A^'	C_s
592	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
593	BH₃CO	Borane carbonyl	¹A₁	C_3v
594	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
595	CH₂COH⁺	ketene, protonated
596	CH₂NOH	formaldoxime	¹A^'	C_s
597	CH₃NO	nitrosomethane	¹A^'	C_s
598	CNOH₃	1,2-oxaziridine	¹A	C₁
599	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
600	CHSNH₂	thioformamide
601	NHCHSH	Methanimidothioic acid
602	C₂H₄O	Ethylene oxide	¹A₁	C_2v
603	C₂H₄O⁺	ethylene oxide cation
604	CH₃CHO	Acetaldehyde	¹A^'	C_s
605	CH₃CHO⁺	acetaldehyde cation
606	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
607	C₂H₄S	Thiirane	¹A₁	C_2v
608	CH₂CHSH	Ethenethiol
609	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
610	NH₂CHOH⁺	Formamide, O-protonated
611	CH₃SSH	Hydrogen methyl disulfide
612	HSCH₂SH	Methanedithiol
613	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
614	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
615	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
616	NH₂CH₂OH	aminomethanol
617	CH₃CH₂SH	ethanethiol	¹A^'	C_s
618	CH₃CH₂SH	ethanethiol	¹A	C₁
619	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
620	CH₃SCH₃⁺	dimethyl sulfide cation
621	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
622	CuF₂	Copper difluoride	²Π_g	D_∞h
623	CNF	iso cyanogen fluoride	¹Σ	C_∞v
624	BrCN	Cyanogen bromide	¹Σ	C_∞v
625	FBO	Boron monofluoride monoxide
626	BeBr₂	Beryllium bromide
627	CaBr₂	Calcium dibromide
628	FCO	Carbonyl fluoride	²A^'	C_s
629	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
630	ClCO	carbonyl monochloride	²A^'	C_s
631	BF₂	Boron difluoride radical	²A₁	C_2v
632	FNO	Nitrosyl fluoride	¹A^'	C_s
633	ClNO	Nitrosyl chloride	¹A^'	C_s
634	FNS	Thionitrosyl fluoride	¹A^'	C_s
635	FSN	Thiazyl fluoride	¹A^'	C_s
636	OPCl	Phosphorus oxychloride
637	CF₂	Difluoromethylene	¹A₁	D_∞h
638	CFCl	chlorofluoromethylene	¹A^'	C_s
639	SiF₂	Silicon difluoride	¹A₁	C_2v
640	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
641	GeCl₂	Germanium dichloride	¹A₁	C_2v
642	CBr₂	dibromomethylene	¹A₁	C_2v
643	CBr₂	dibromomethylene	³B₁	C_2v
644	FOO⁺	Fluorine dioxide cation
645	OClO	Chlorine dioxide	²B₁	D_∞h
646	OClO^-	Chlorine dioxide anion	¹A^'	C_s
647	ClSO	Sulfur chloride oxide	²A^"	C_s
648	BrOO	Bromine dioxide
649	OBrO	Bromine dioxide radical	²B₁	C_2v
650	PF₂	Phosphorus difluoride
651	PF₂⁺	Phosphorus difluoride cation
652	FClO	chlorosyl fluoride	¹A^'	C_s
653	ClOF	Chlorine hypofluorite	¹A^'	C_s
654	SF₂	sulfur difluoride	¹A₁	C_2v
655	SeF₂	Selenium difluoride
656	SeCl₂	Selenium Dichloride
657	SBr₂	Sulfur dibromide
658	SeBr₂	Selenium dibromide
659	Br₃^-	tribromide anion
660	SFCl	Sulfur chloride fluoride
661	HCCF	Fluoroacetylene	¹Σ	C_∞v
662	HCCCl	Chloroacetylene	¹Σ	C_∞v
663	HCCBr	bromoacetylene	¹Σ	C_∞v
664	HFCO⁺	formyl fluoride cation	²A^'	C_s
665	CHCl₂	dichloromethyl radical	²B₁	C_2v
666	CHCl₂	dichloromethyl radical	²A^'	C_s
667	CHF₂	difluoromethyl radical	²A	C_s
668	CHF₂⁺	difluoromethyl cation
669	CHFCl	Chlorofluoromethyl radical
670	CHFCl⁺	Chlorofluoromethyl cation
671	CHCl₂⁺	dichloromethyl cation
672	CHBr₂	dibromomethyl radical
673	NHF₂	difluoramine
674	NHCl₂	dichloroamine
675	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
676	SiH₂F₂	difluorosilane
677	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
678	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
679	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
680	CH₂Br₂	dibromomethane	¹A₁	C_2v
681	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
682	CH₃MgBr	Methyl Magnesium Bromide
683	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
684	CH₂FOH	fluoromethanol
685	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
686	CHClCH₃	1-chloroethyl radical	²A	C₁
687	C₂H₅Br	Ethyl bromide	¹A^'	C_s
688	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
689	C₄	Carbon tetramer	³Σ_g	D_∞h
690	C₄	Carbon tetramer
691	C₄H₂	Diacetylene	¹Σ_g	D_∞h
692	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
693	C₄H₄	Tetrahedrane
694	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
695	C₄H₈	methylcyclopropane	¹A^'	C_s
696	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
697	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
698	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
699	Li₃N	trilithium nitride	¹A^'	D_3h
700	Li₃N	trilithium nitride	¹A₁	C_3v
701	C₂N₂	Cyanogen	¹Σ_g	D_∞h
702	As₄	Arsenic tetramer	¹A₁	T_d
703	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
704	H₂CNCN	cyanamide, methylene
705	HNCCNH	Ethenediimine
706	CH₃N₃	methyl azide	¹A^'	C_s
707	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
708	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
709	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
710	C₂H₅CN	ethyl cyanide	¹A^'	C_s
711	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
712	H₂NCHCHNH₂	diaminoethylene
713	CH₇N₃	triaminomethane
714	C₄H₈	cyclobutane	¹A₁	D_2d
715	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
716	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
717	N(SiH₃)₃	trisilylamine
718	(CH₃)₃NH⁺	protonated trimethyl amine
719	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
720	C₃O	Tricarbon monoxide	¹Σ	C_∞v
721	ONNO	NO dimer	¹A_g	trans C2H
722	ONNO	NO dimer	¹A₁	cis C2V
723	S₂N₂	Disulfur dinitride	¹A_G	D_2h
724	CS₃^--	Carbonotrithioate
725	NO₃^-	nitrate anion	¹A₁^'	D_3h
726	SO₃	Sulfur trioxide	¹A₁^'	D_3h
727	S₄	Sulfur tetramer
728	S₄	Sulfur tetramer
729	S₄	Sulfur tetramer
730	NH₂NO₂	nitramide	¹A^'	C_s
731	C₃H₂O	Propadienal
732	C₃H₂O	Propadienal
733	H₂SO₃	Sulfurous acid	¹A^'	C_s
734	CH₃NCO	methylisocyante
735	HOCH₂CN	cyanomethanol
736	CH₃NO₂	Methane, nitro-	¹A^'	C_s
737	NH₂COOH	Carbamic acid	¹A^'	C_s
738	NH₂COOH	Carbamic acid	¹A	C₁
739	H₃AlO₃	Aluminum hydroxide
740	CH₂CHCHO	Acrolein	¹A^'	C_s
741	CH₂CHCHO	Acrolein
742	NH₂CONH₂	Urea	¹A₁	C_2v
743	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
744	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
745	CH₃COCH₂	Acetonyl radical	²A^"	C_s
746	CH₂C(OH)NH₂	1-amino vinyl alchohol
747	CH₃C(OH)=NH	Ethaninidic acid
748	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
749	HCONHCH₃	N-methylformamide	¹A^'	CS cis
750	CH₃CSNH₂	Ethanethioamide
751	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
752	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
753	C₃H₅OH	Cyclopropanol	¹A	C₁
754	C₃H₆O	2-Propen-1-ol	¹A	C₁
755	C₃H₆O	Acetone enol	¹A^'	C_s
756	C₃H₆O	Oxetane	¹A₁	C_2v
757	C₃H₆O	Oxetane	¹A^'	C_s
758	CH₃CH₂CHO	Propanal	¹A^'	C_s
759	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
760	Li₂F₂	Lithium fluoride dimer
761	FNO₂	Nitryl fluoride	¹A₁	C_2v
762	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
763	ClONO	chlorine nitrite	¹A^'	CS cis
764	CF₂O	Carbonic difluoride	¹A₁	C_2v
765	CF₂O⁺	Carbonic difluoride cation
766	BF₃⁺	boron trifluoride cation
767	BClF₂	Chlorodifluoroborane
768	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
769	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
770	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
771	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
772	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
773	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
774	CF₂Cl	difluorochloromethyl radical
775	SiF₃	Silicon trifluoride radical	²A₁	C_3v
776	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
777	CFCl₂	dichlorofluoromethyl radical
778	CBr₃	tribromomethyl radical
779	ClO₂F	Chloryl fluoride	¹A^'	C_s
780	ClOOCl	Dichlorine dioxide	¹A	C₂
781	SSCl₂	Thiothionyl chloride
782	NF₃	Nitrogen trifluoride	¹A₁	C_3v
783	NCl₃	nitrogen trichloride	¹A₁	C_3v
784	AsCl₃	Arsenous trichloride	¹A₁	C_3v
785	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
786	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
787	ClF₃	Chlorine trifluoride	¹A₁	C_2v
788	HClO₃	Chloric Acid	¹A^'	C_s
789	HClO₃	Chloric Acid	¹A	C₁
790	CHF₃	Methane, trifluoro-	¹A₁	C_3v
791	SiHF₃	trifluorosilane
792	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
793	CHFClBr	fluorochlorobromomethane	¹A	C₁
794	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
795	CHBr₂F	dibromofluoromethane
796	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
797	AsF₃H⁺	Arsenic trifluoride, protonated
798	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
799	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
800	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
801	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
802	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
803	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
804	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
805	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
806	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
807	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
808	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
809	CH₂BrCH₂Cl	1-bromo-2-chloroethane
810	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
811	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
812	CH₂CHCH₂F	Allyl Fluoride
813	CH₃CHCHF	trans-1-Fluoro-1-propene
814	CH₂FCH₂OH	2-fluoroethanol
815	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
816	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
817	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
818	CH₂FCH₂CH₃	1-Fluoropropane
819	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
820	B₅H₉	pentaborane9
821	C₅H₄	pentatetraene
822	C₅H₆	Propellane	¹A₁	D_3h
823	C₅H₈	Bicyclo[1.1.1]pentane
824	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
825	CH₂N₄	1H-Tetrazole	¹A^'	C_s
826	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
827	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
828	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
829	C₄H₅N	Pyrrole	¹A₁	C_2v
830	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
831	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
832	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
833	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
834	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
835	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
836	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
837	B₂O₃	diboron trioxide
838	B₂O₃	diboron trioxide
839	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
840	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
841	CHOOCHO	diformyl ether
842	C₃H₃NS	Thiazole
843	C₄H₄O	Furan	¹A₁	C₂
844	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
845	C₄H₄Se	selenophene
846	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
847	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
848	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
849	CH₂CHSCHCH₂	Divinyl sulfide
850	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
851	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
852	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
853	C₄H₁₀O	Methyl propyl ether	¹A	C₁
854	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
855	C₄H₉SH	1-Butanethiol
856	BrONO₂	Bromine nitrate	¹A^'	C_s
857	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
858	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
859	TiF₄	Titanium tetrafluoride	¹A₁	T_d
860	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
861	GeF₄	Germanium tetrafluoride	¹A₁	T_d
862	CBrCl₂F	bromodichlorofluoromethane
863	CBr₂ClF	dibromochlorofluoromethane
864	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
865	CFBr₃	fluorotribromomethane	¹A₁	C_3v
866	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
867	CBr₄	Carbon tetrabromide	¹A₁	T_d
868	SiBr₄	Silicon tetrabromide	¹A₁	T_d
869	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
870	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
871	SeF₄	Selenium tetrafluoride
872	SCl₄	Sulfur tetrachloride
873	CH₂ClCCCl	1,3-dichloropropyne
874	CHCl₂CCH	3,3-dichloropropyne
875	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
876	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
877	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
878	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
879	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
880	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
881	C₂H₂N₂O	Furazan
882	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
883	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
884	C₆H₂	hexatriyne	¹Σ_g	D_∞h
885	C₆H₆	Prismane
886	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
887	C₆H₆	Benzvalene	¹A₁	C_2v
888	C₆H₆	Dewar Benzene
889	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
890	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
891	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
892	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
893	C₆H₁₀	3-Hexyne	¹A₁	C_2v
894	C₆H₁₂	hex-1-ene	¹A^'	C_s
895	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
896	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
897	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
898	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
899	C₃H₂O₃	vinylene carbonate
900	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
901	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
902	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
903	C₅H₆O	2H-Pyran
904	C₅H₆O	Pentadienal
905	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
906	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
907	C₅H₈O	Cyclopentanone	¹A	C₂
908	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
909	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
910	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
911	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
912	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
913	C₄F₂	difluorobutadiyne
914	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
915	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
916	C₂ClF₃	Ethene, chlorotrifluoro-
917	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
918	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
919	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
920	C₂Br₄	tetrabromoethene
921	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
922	SiF₅^-	silicon pentafluoride anion
923	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
924	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
925	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
926	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
927	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
928	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
929	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
930	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
931	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
932	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
933	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
934	CH(CN)₃	tricyanomethane
935	HN=C=C(CN)₂	Dicyanoketenimine
936	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
937	C₅H₈O₂	Acetylacetone	¹A	C₂
938	C₇H₁₀	Norbornene
939	F₂CCCF₂	tetrafluoroallene
940	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
941	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
942	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
943	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
944	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
945	SeF₆	Selenium hexafluoride	¹A_1G	O_h
946	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
947	S₄N₄	Tetrasulfur tetranitride
948	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
949	C₆H₄Cl₂	1,4-dichlorobenzene
950	C₆H₅NO	nitrosobenzene	¹A^'	C_s
951	C₉H₂₀	Nonane	¹A₁	C_2v
952	C₃F₆	hexafluoropropene
953	C₁₀H₁₀	bullvalene
954	C₁₂H₈	biphenylene	¹A_g	D_2h
955	S₂F₁₀	disulphur decafluoride

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 anion	lih-
22	NaH	sodium hydride	nah
23	NaH^-	sodium hydride anion	nah-
24	NaH⁺	sodium hydride cation	nah+
25	KH	Potassium hydride	kh
26	KH⁺	Potassium hydrogen cation	kh+
27	CuH	Copper monohydride	cuh
28	Be	Beryllium atom	be
29	Be^-	Beryllium atom anion	be-
30	Be⁺	Beryllium atom cation	be+
31	Mg	Magnesium atom	mg
32	Mg^-	Magnesium atom anion	mg-
33	Mg⁺	Magnesium atom cation	mg+
34	Ca	Calcium atom	ca
35	Ca^-	Calcium atom anion	ca-
36	Ca⁺	Calcium atom cation	ca+
37	Zn	Zinc atom	zn
38	Zn^-	Zinc atom anion	zn-
39	Zn⁺	Zinc atom cation	zn+
40	BeH^-	berylium monohydride anion	beh-
41	BeH⁺	beryllium monohydride cation	beh+
42	MgH^-	magnesium monohydride anion	mgh-
43	MgH⁺	magnesium monohydride cation	mgh+
44	CaH	Calcium monohydride	cah
45	CaH⁺	Calcium monohydride cation	cah+
46	ZnH	Zinc monohydride	znh
47	BeH₂	beryllium dihydride	beh2
48	CaH₂	Calcium Hydride	cah2
49	ZnH₂	Zinc hydride	znh2
50	B	Boron atom	b
51	B^-	Boron atom anion	b-
52	B⁺	Boron atom cation	b+
53	BH^-	boron monohydride anion	bh-
54	BH⁺	boron monohydride cation	bh+
55	AlH	aluminum monohydride	alh
56	AlH^-	aluminum monohydride anion	alh-
57	AlH⁺	aluminum monohydride cation	alh+
58	BH₂	boron dihydride	bh2
59	BH₂^-	boron dihydride anion	bh2-
60	BH₂⁺	Boron dihydride cation	bh2+
61	AlH₂	aluminum dihydride	alh2
62	AlH₂^-	aluminum dihydride anion	alh2-
63	AlH₂⁺	aluminum dihydride cation	alh2+
64	BH₃	boron trihydride	bh3
65	BH₃^-	boron trihydride anion	bh3-
66	AlH₃⁺	aluminum trihydride cation	alh3+
67	GaH₃	Gallium trihydride	gah3
68	AlH₄^-	Aluminum tetrahydride anion	alh4-
69	C⁺	Carbon atom cation	c+
70	Si	Silicon atom	si
71	Si⁺	Silicon atom cation	si+
72	Ti	Titanium atom	ti
73	Ti^-	Titanium atom anion	ti-
74	Ti⁺	Titanium atom cation	ti+
75	Sn	Tin atom	sn
76	Sn⁺	Tin cation	sn+
77	CH^-	methylidyne anion	ch-
78	CH⁺	Methylidyne cation	ch+
79	SiH^-	silicon monohydride anion	sih-
80	SiH₂	silicon dihydride	sih2
81	SiH₂^-	silicon dihydride anion	sih2-
82	SiH₂⁺	silicon dihydride cation	sih2+
83	GeH₂^-	germylene anion	geh2-
84	SiH₃^-	Silyl anion	sih3-
85	CD₄	methane-d4	cd4
86	CH₂D₂	methane-d2	ch2d2
87	CH₃D	methane-d	ch3d
88	CH₄⁺	Methane cation	ch4+
89	CHD₃	methane-d3	chd3
90	SiH₄⁺	Silane cation	sih4+
91	SnH₄	Stannane	snh4
92	N^-	Nitrogen atom anion	n-
93	N⁺	Nitrogen atom cation	n+
94	P^-	Phosphorus atom anion	p-
95	P⁺	Phosphorus atom cation	p+
96	Sb	Antimony atom	sb
97	NH	Imidogen	nh
98	NH^-	Imidogen anion	nh-
99	NH⁺	imidogen cation	nh+
100	PH^-	phosphorus monohydride anion	ph-
101	PH⁺	phosphorus monohydride cation	ph+
102	AsH⁺	Arsenic monohydride cation	ash+
103	SbH	Antimony monohydride	sbh
104	ND₂	Amidogen-d2	nd2
105	NH₂^-	amino anion	nh2-
106	PH₂	Phosphino radical	ph2
107	PH₂^-	Phosphino anion	ph2-
108	PH₂⁺	Phosphino cation	ph2+
109	AsH₂	Arsenic dihydride	ash2
110	AsH₂⁺	Arsenic dihydride cation	ash2+
111	ND₃	Ammonia-d3	nd3
112	SbH₃	Stibine	sbh3
113	O^-	Oxygen atom anion	o-
114	O⁺	Oxygen atom cation	o+
115	Cr	Chromium atom	cr
116	Te	Tellurium atom	te
117	Te⁺	Tellurium atom cation	te+
118	DO	Hydroxyl-d	od
119	DS	Mercapto-d	ds
120	CrH	Chromium hydride	crh
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	be2
162	Be₂^-	Beryllium diatomic anion	be2-
163	Be₂⁺	Beryllium diatomic cation	be2+
164	Mg₂	Magnesium diatomic	mg2
165	Mg₂^-	magnesium diatomic anion	mg2-
166	Mg₂⁺	magnesium diatomic cation	mg2+
167	Ca₂	Calcium diatomic	ca2
168	B₂	Boron diatomic	b2
169	B₂^-	Boron diatomic anion	b2-
170	Al₂	Aluminum diatomic	al2
171	Al₂^-	aluminum diatomic anion	al2-
172	Al₂⁺	aluminum diatomic cation	al2+
173	LiBH₄	Lithium borohydride	libh4
174	Al₂H₆	dialane	al2h6
175	LiC	Lithium Carbide	lic
176	BC	boron monocarbide	bc
177	BC^-	boron monocarbide anion	bc-
178	BC⁺	boron monocarbide cation	bc+
179	C₂^-	carbon diatomic anion	c2-
180	SiC	silicon monocarbide	sic
181	SiC^-	silicon monocarbide anion	sic-
182	SiC⁺	silicon monocarbide cation	sic+
183	Si₂	Silicon diatomic	si2
184	Si₂^-	silcon diatomic anion	si2-
185	Si₂⁺	silcon diatomic cation	si2+
186	Ge₂	Germanium diatomic	ge2
187	C₂H⁺	Ethynyl cation	c2h+
188	ZnCH₂	Zinc methylene	znch2
189	C₂H₂	Acetylene	c2h2
190	CCH₂	vinylidene	vinylidene
191	CuCH₃	monomethyl copper	cuch3
192	ZnCH₃	Zinc monomethyl	znch3
193	C₂H₄	Ethylene	c2h4
194	CH₃CH	methylmethylene	ch3ch
195	CH₂SiH₂	silaethylene	ch2sih2
196	C₂H₅^-	Ethyl anion	c2h5-
197	C₂H₅⁺	Ethyl cation	c2h5+
198	C₂H₆⁺	ethane cation	c2h6+
199	GeH₃CH₃	methyl germane	geh3ch3
200	C₂H₇⁺	Ethane, protonated	c2h7+
201	LiN⁺	Lithium Nitride cation	lin+
202	BeN	Beryllium mononitride	ben
203	BeN^-	Beryllium mononitride anion	ben-
204	BN^-	boron nitride anion	bn-
205	AlN^-	aluminum mononitride anion	aln-
206	AlN⁺	aluminum mononitride cation	aln+
207	GaN	Gallium mononitride	gan
208	BN⁺	boron nitride cation	bn+
209	AlN	Aluminum nitride	aln
210	CN⁺	Cyano cation	cn+
211	CP	Carbon monophosphide	cp
212	CP^-	carbon monophosphide anion	cp-
213	CP⁺	carbon monophosphide cation	cp+
214	SiN	Silicon nitride	sin
215	SiN^-	silicon mononitride anion	sin-
216	SiN⁺	silicon mononitride cation	sin+
217	SiP^-	Silicon monophosphide anion	sip-
218	SiP⁺	Silicon monophosphide cation	sip+
219	TiN	Titanium mononitride	tin
220	PN^-	phosphorus nitride anion	pn-
221	PN⁺	phosphorus nitride cation	pn+
222	P₂	Phosphorus diatomic	p2
223	P₂^-	phosphorus diatomic anion	p2-
224	P₂⁺	phosphorus diatomic cation	p2+
225	AsN	Arsenic mononitride	asn
226	AsP	Arsenic monophosphide	asp
227	SbN	Antimony nitride	sbn
228	As₂	Arsenic diatomic	as2
229	HNB	hydrogen nitrogen boron	hnb
230	HNC	hydrogen isocyanide	hnc
231	HCN^-	Hydrogen cyanide anion	hcn-
232	HCP	Phosphaethyne	hcp
233	NNH	Dinitrogen monohydride	nnh
234	HPO	Hydrogen phosphorus oxide	hpo
235	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
236	CNH₂	Aminomethylidyne radical	cnh2
237	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
238	H₂CN	Dihydrogen cyanide radical	h2cn
239	H₂CN⁺	hydrocyanonium cation	h2cn+
240	HCNH	methyleneazane	hcnh
241	HCNH⁺	N-protonated HCN	hcnh+
242	CH₂PH	Phosphaethene	ch3p
243	P₂H₄	Diphosphine	p2h4
244	CH₃PH₂	Methyl phosphine	ch3ph2
245	CH₃NH₃⁺	protonated methylamine	ch3nh3+
246	NH₃NH₃	Ammonia Dimer	nh3nh3
247	LiO^-	lithium oxide anion	lio-
248	LiO⁺	lithium oxide cation	lio+
249	NaO^-	sodium oxide anion	nao-
250	NaO⁺	sodium oxide cation	nao+
251	KO	Potassium monoxide	ko
252	KO⁺	Potassium monoxide cation	ko+
253	CuO	Copper Monoxide	cuo
254	BeO	beryllium oxide	beo
255	BeO^-	Beryllium monoxide anion	beo-
256	BeO⁺	Beryllium monoxide cation	beo+
257	BeS	beryllium sulfide	bes
258	MgO	magnesium oxide	mgo
259	MgO^-	magnesium oxide anion	mgo-
260	MgO⁺	magnesium oxide cation	mgo+
261	MgS	magnesium sulfide	mgs
262	MgS^-	magnesium sulfide anion	mgs-
263	MgS⁺	magnesium sulfide cation	mgs+
264	ZnO	zinc monoxide	zno
265	ZnS	Zinc sulfide	zns
266	BeS^-	Beryllium monosulfide anion	bes-
267	BeS⁺	Beryllium monosulfide cation	bes+
268	BO^-	boron monoxide anion	bo-
269	AlO	Aluminum monoxide	alo
270	AlO^-	Aluminum monoxide anion	alo-
271	AlO⁺	aluminum monoxide cation	alo+
272	BS	boron sulfide	bs
273	BS^-	boron monosulfide anion	bs-
274	BS⁺	boron monosulfide cation	bs+
275	AlS	Aluminum sulfide	als
276	AlS^-	aluminum monosulfide anion	als-
277	AlS⁺	aluminum monosulfide cation	als+
278	BO⁺	boron monoxide cation	bo+
279	CS	carbon monosulfide	cs
280	CS^-	carbon monosulfide anion	cs-
281	CS⁺	carbon monosulfide cation	cs+
282	SiO^-	silicon monoxide anion	sio-
283	SiO⁺	silicon monoxide cation	sio+
284	SiS^-	silicon monosulfide anion	sis-
285	SiS⁺	silicon monosulfide cation	sis+
286	CSe^-	Carbon monoselenide anion	cse-
287	CSe⁺	Carbon monoselenide cation	cse+
288	NS^-	nitrogen sulfide anion	ns-
289	NS⁺	nitrogen sulfide cation	ns+
290	PO^-	phosphorus monoxide anion	po-
291	PO⁺	phosphorus monoxide cation	po+
292	PS^-	phosphorus monosulfide anion	ps-
293	PS⁺	phosphorus monosulfide cation	ps+
294	AsO	Arsenic monoxide	aso
295	O₂⁺	diatomic oxygen cation	o2+
296	SO^-	sulfur monoxide anion	so-
297	S₂^-	sulfur diatomic anion	s2-
298	S₂⁺	sulfur diatomic cation	s2+
299	SeO^-	selenium monoxide anion	seo-
300	SeO⁺	selenium monoxide cation	seo+
301	SeS	Selenium monosulfide	ses
302	SeS^-	selenium monosulfide anion	ses-
303	SeS⁺	selenium monosulfide cation	ses+
304	TeO	Tellurium monoxide	teo
305	Se₂^-	selenium diatomic anion	se2-
306	Se₂⁺	selenium diatomic cation	se2+
307	Te₂	Tellurium diatomic	te2
308	NaOH	sodium hydroxide	naoh
309	KOH	Potassium hydroxide	koh
310	MgOH	magnesium hydroxide	mgoh
311	CaOH	Calcium monohydroxide	caoh
312	HCS	Thioformyl radical	hcs
313	HCS^-	Thioformyl anion	hcs-
314	HCS⁺	Thioformyl cation	hcs+
315	HNO^-	Nitrosyl hydride anion	hno-
316	HNS	Sulfur imide	hns
317	HNS^-	Sulfur imide anion	hns-
318	HO₂^-	Hydroperoxy anion	ho2-
319	HS₂	Thiosulfeno radical	hs2
320	H₂CO	Formaldehyde	h2co
321	HOCH	hydroxycarbene	hoch
322	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
323	CH₃O	Methoxy radical	ch3o
324	CH₃S	thiomethoxy	ch3s
325	NH₃O	Ammonia Oxide	nh3o
326	H₂POH	Phosphinous acid	h2poh
327	H₃PO	Phosphine oxide	h3po
328	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
329	CH₃SeH	Methane selenol	ch3seh
330	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
331	H₂ONH₃	Water Ammonia Dimer	h2onh3
332	LiCl^-	lithium chloride anion	licl-
333	LiCl⁺	lithium chloride cation	licl+
334	NaF^-	sodium fluoride anion	naf-
335	KF	Potassium Fluoride	kf
336	NaCl^-	sodium chloride anion	nacl-
337	KCl	Potassium Chloride	kcl
338	CuF	Copper monofluoride	cuf
339	LiBr^-	lithium bromide anion	libr-
340	LiBr⁺	lithium bromide cation	libr+
341	CuCl	Copper monochloride	cucl
342	NaBr	Sodium Bromide	nabr
343	NaBr^-	sodium bromide anion	nabr-
344	NaBr⁺	sodium bromide cation	nabr+
345	KBr	Potassium Bromide	kbr
346	LiI	Lithium Iodide	lii
347	NaI	Sodium Iodide	nai
348	KI	Potassium Iodide	ki
349	LiF^-	lithium fluoride anion	lif-
350	BeF	Beryllium monofluoride	bef
351	BeF^-	Beryllium monofluoride anion	bef-
352	BeF⁺	Beryllium monofluoride cation	bef+
353	BeCl	beryllium monochloride	becl
354	MgF	Magnesium monofluoride	mgf
355	MgF^-	magnesium fluoride anion	mgf-
356	CaF	Calcium monofluoride	caf
357	MgCl	magnesium monochloride	mgcl
358	MgCl^-	magnesium monochloride anion	mgcl-
359	MgCl⁺	magnesium monochloride cation	mgcl+
360	CaCl	calcium monochloride	cacl
361	ZnF^-	Zinc monofluoride anion	znf-
362	ZnF⁺	Zinc monofluoride cation	znf+
363	ZnCl	Zinc monochloride	zncl
364	BeCl^-	beryllium monochloride anion	becl-
365	BeCl⁺	beryllium monochloride cation	becl+
366	BF^-	Boron monofluoride anion	bf-
367	BF⁺	Boron monofluoride cation	bf+
368	AlF^-	Aluminum monofluoride anion	alf-
369	AlF⁺	Aluminum monofluoride cation	alf+
370	BCl	boron monochloride	bcl
371	BCl^-	boron monochloride anion	bcl-
372	BCl⁺	boron monochloride cation	bcl+
373	AlCl	Aluminum monochloride	alcl
374	AlCl^-	aluminum monochloride anion	alcl-
375	AlCl⁺	aluminum monochloride cation	alcl+
376	BBr	Boron monobromide	bbr
377	AlI	Aluminum monoiodide	ali
378	CF^-	carbon monofluoride anion	cf-
379	CF⁺	carbon monofluoride cation	cf+
380	CCl	carbon monochloride	ccl
381	CCl^-	carbon monochloride anion	ccl-
382	CCl⁺	carbon monochloride cation	ccl+
383	SiF^-	silicon monofluoride anion	sif-
384	SiCl^-	silicon monochloride anion	sicl-
385	SiCl⁺	silicon monochloride cation	sicl+
386	NF	nitrogen fluoride	nf
387	NF^-	nitrogen monofluorine anion	nf-
388	NF⁺	nitrogen monofluoirde cation	nf+
389	NCl^-	nitrogen monochloride anion	ncl-
390	NCl⁺	nitrogen monochloride cation	ncl+
391	PF	phosphorus monofluoride	pf
392	PF^-	phosphorus monofluoride anion	pf-
393	PF⁺	phosphorus monofluoride cation	pf+
394	PCl	phosphorus chloride	pcl
395	PCl^-	phosphorus monochloride anion	pcl-
396	PCl⁺	phosphorus monochloride cation	pcl+
397	NBr	nitrogen monobromide	nbr
398	SbF	Antimony monofluoride	sbf
399	SbCl	Antimony monochloride	sbcl
400	FO^-	flourine oxide anion	fo-
401	FO⁺	fluorine monoxide cation	fo+
402	ClO^-	chlorine monoxide anion	clo-
403	SF^-	sulfur monofluoride anion	sf-
404	SCl^-	sulfur monochloride anion	scl-
405	BrO^-	Bromine monoxide anion	bro-
406	IO	Iodine monoxide	io
407	ClF^-	clorine monofluoride anion	clf-
408	Cl₂^-	chlorine diatomic anion	cl2-
409	BrF^-	bromine fluoride anion	brf-
410	BrF⁺	bromine fluoride cation	brf+
411	BrCl^-	bromine chloride anion	brcl-
412	BrCl⁺	bromine chloride cation	brcl+
413	IF	Iodine monofluoride	if
414	ICl	Iodine monochloride	icl
415	IBr	Iodine monobromide	ibr
416	I₂	Iodine diatomic	i2
417	I₂⁺	Iodine diatomic cation	i2+
418	HCCl	Chloromethylene	hccl
419	CHBr	bromomethylene	chbr
420	DOCl	Hypochlorous acid-d	docl
421	HOBr	Hypobromous acid	hobr
422	HOBr⁺	Hypobromous acid cation	hobr+
423	HOI	Hypoiodous acid	hoi
424	FHF	Hydrogen difluoride	fhf
425	FHF^-	Hydrogen difluoride anion	fhf-
426	NH₂F	monofluoroamine	nh2f
427	H₂F₂	Hydrogen fluoride dimer	h2f2
428	CD₃F	methylfluoride-d3	cd3f
429	CD₃Cl	methyl chloride d3	cd3cl
430	CH₃Cl⁺	Methyl chloride cation	ch3cl+
431	CH₃I	methyl iodide	ch3i
432	SiH₃I	Silyl Iodide	sih3i
433	Ne₂	Neon diatomic	ne2
434	C₃H₃	Propargyl radical	propargyl
435	C₃H₃^-	Propargyl anion	c3h3-
436	C₃H₃⁺	cyclopropenyl cation	cpr+
437	C₃H₃⁺	Propargyl cation	c3h3+
438	C₃H₅⁺	Allyl cation	allyl+
439	CH₃CHCH	1-propenyl radical	ch3chch
440	Zn(CH₃)₂	dimethyl zinc	dmz
441	C₃H₆	Cyclopropane	c3h6
442	SiH₂(CH₃)₂	dimethylsilane	dms
443	KCN	Potassium cyanide	kcn
444	CN₂	3H-Diazirin-3-ylidene	cn2
445	NCN	Cyanoimidogen	ncn
446	N₃^-	azide anion	n3-
447	HCNN	diazomethyl radical	hcnn
448	CH₂N₂	diazirine	ch2n2
449	CH₂NN	diazomethane	ch2nn
450	CH₃CN⁺	Acetonitrile cation	ch3cn+
451	CH₃NC	methyl isocyanide	ch3nc
452	CH₃CHN	methylmethaniminyl radical	ch3chn
453	NHCHNH₂	aminomethanimine	cn2h4
454	C₂H₅N	Aziridine	c2h5n
455	CH₂CHNH₂	aminoethene	aminoethene
456	CH₂NCH₃	N-methylmethanimine	nmm
457	CH₃CHNH	ethanimine	ethanimine
458	NH₂BHNH₂	diaminoborane	nh2bhnh2
459	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
460	CH₃NHCH₃	Dimethylamine	ch3nhch3
461	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
462	Li₂O⁺	dilithium oxide cation	li2o+
463	CNO^-	fulminate	cno-
464	NCO^-	cyanate	nco-
465	SCN	thiocyanato radical	scn
466	SCN^-	thiocyanide anion	scn-
467	BO₂	Boron dioxide	bo2
468	BO₂^-	Boron dioxide anion	bo2-
469	BO₂⁺	Boron dioxide cation	bo2+
470	N₂O⁺	Nitrous oxide cation	n2o+
471	NNS	Nitrogen sulfide	nns
472	PPO	Phosphorus oxide phosphide	ppo
473	CO₂	Carbon dioxide	co2
474	CO₂^-	Carbon dioxide anion	co2-
475	CO₂⁺	Carbon dioxide cation	co2+
476	OCS⁺	Carbonyl sulfide cation	cos+
477	SiO₂	silicon dioxide	sio2
478	CS₂^-	Carbon disulfide anion	cs2-
479	CS₂⁺	Carbon disulfide cation	cs2+
480	TiO₂	Titanium dioxide	tio2
481	GeS₂	Germanium disulfide	ges2
482	SCTe	Carbon sulfide Telluride	scte
483	NO₂^-	Nitrogen dioxide anion	no2-
484	PO₂	Phosphorus dioxide	po2
485	PO₂^-	Phosphorus dioxide anion	po2-
486	PO₂⁺	Phosphorus dioxide cation	po2+
487	AsO₂	Aresenic dioxide	aso2
488	O₃^-	Ozone anion	o3-
489	O₃⁺	Ozone cation	o3+
490	SO₂^-	Sulfur dioxide anion	so2-
491	SO₂⁺	Sulfur dioxide cation	so2+
492	S₃^-	Sulfur trimer anion	s3-
493	TeO₂	Tellurium Dioxide	teo2
494	CS₂H⁺	Carbon disulfide, protonated	cs2h+
495	HNCO	Isocyanic acid	hnco
496	HOCN	cyanic acid	hocn
497	HCO₂^-	formate anion	hco2-
498	HNNO	nitrosoazane	hnno
499	HCOO	formate neutral radical	hcoo
500	HOCO⁺	Hydrocarboxyl cation	hoco+
501	HNO₂	Nitrous acid	hno2
502	HNO₂⁺	nitrous acid cation	hno2+
503	CH₂CO⁺	Ketene cation	ch2co+
504	HCCOH	ethynol	hccoh
505	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
506	CH₂O₂	Dioxirane	diox
507	H₂O₃	Hydrogen trioxide	h2o3
508	NaOCH₃	Sodium methoxide	naoch3
509	CH₂CHO	Vinyloxy radical	ch2cho
510	CH₃CO	Acetyl radical	ch3co
511	CH₃CO^-	Acetyl anion	ch3co-
512	CH₃CO⁺	acetyl cation	ch3co+
513	CHONH₂	formamide	formamide
514	CH₂OOH	CH2OOH radical	ch2ooh
515	CH₃OO	methylperoxy radical	ch3oo
516	CH₃OO^-	methylperoxy anion	ch3oo-
517	CH₃OO⁺	methylperoxy cation	ch3oo+
518	CH₂CHOH	ethenol	ch2choh
519	H₂CONH₂⁺	protonated formamide	h2conh2+
520	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
521	CH₂(OH)₂	methanediol	ch2o2h2
522	CH₃OOH	Methyl peroxide	ch3ooh
523	H₂OH₂CO	water formaldehyde dimer	h2oh2co
524	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
525	CH₃CH₂O	Ethoxy radical	ethoxy
526	CH₃OCH₂	methoxymethyl radical	ch3och2
527	CH₃CH₂OH	Ethanol	etoh
528	CH₃OCH₃	Dimethyl ether	meome
529	CH₃OHH₂O	methanol water dimer	ch3ohh2o
530	H₂OCH₃OH	water methanol dimer	h2och3oh
531	ZnF₂	Zinc difluoride	znf2
532	FCN	Cyanogen fluoride	fcn
533	ClCN	chlorocyanogen	clcn
534	ICN	Cyanogen iodide	icn
535	BeF₂	Beryllium fluoride	bef2
536	MgF₂	Magnesium fluoride	mgf2
537	BeCl₂	Beryllium chloride	becl2
538	MgCl₂	Magnesium dichloride	mgcl2
539	CaCl₂	Calcium Chloride	cacl2
540	ZnCl₂	Zinc dichloride	zncl2
541	CaF₂	Calcium difluoride	caf2
542	BrNO	Nitrosyl bromide	brno
543	INO	Nitrosyl iodide	ino
544	CF₂^-	Difluoromethylene anion	cf2-
545	CF₂⁺	Difluoromethylene cation	cf2+
546	CCl₂	dichloromethylene	ccl2
547	CCl₂^-	dichloromethylene anion	ccl2-
548	CCl₂⁺	dichloromethylene cation	ccl2+
549	SiCl₂	Dichlorosilylene	sicl2
550	GeF₂	Germanium difluoride	gef2
551	FOO	Dioxygen monofluoride radical	foo
552	ClOO	chloroperoxy radical	cloo
553	ClOO⁺	chloroperoxy cation	cloo+
554	OClO⁺	Chlorine dioxide cation	oclo+
555	ClS₂	Sulfur chloride	cls2
556	NF₂	Difluoroamino radical	nf2
557	NF₂⁺	Difluoroamino cation	nf2+
558	F₂O	Difluorine monoxide	f2o
559	SF₂^-	sulfur difluoride anion	sf2-
560	SF₂⁺	sulfur difluoride cation	sf2+
561	Cl₂O	Dichlorine monoxide	cl2o
562	SCl₂	Sulfur dichloride	scl2
563	BrOCl	Bromine hypochlorite	brocl
564	BrOBr	Bromine oxide	brobr
565	F₃^-	trifluoride anion	f3-
566	Cl₃^-	trichloride anion	cl3-
567	I₃^-	triiodide	i3-
568	HCCF⁺	fluoroacetylene cation	hccf+
569	HFCO	formyl fluoride	hfco
570	COHCl	Formyl chloride	cohcl
571	COHBr	Formyl bromide	cohbr
572	BHF₂	Difluoroborane	bhf2
573	BHCl₂	Borane, dichloro-	bhcl2
574	HOClO	Chlorous acid	hoclo
575	CH₂FCl	fluorochloromethane	ch2fcl
576	CH₂FI	fluoroiodomethane	ch2fi
577	CH₂ClI	chloroiodomethane	ch2cli
578	CH₂BrI	bromoiodomethane	ch2bri
579	CH₂I₂	Diiodomethane	ch2i2
580	CH₂CHF⁺	fluoroethene cation	ch2chf+
581	C₂H₃Cl	Ethene, chloro-	ch2chcl
582	C₂H₃Br	vinyl bromide	c2h3br
583	C₂H₃I	Vinyl iodide	c2h3i
584	CH₃OCl	methyl hypochlorite	ch3ocl
585	C₂H₅F	fluoroethane	c2h5f
586	CH₃CH₂Cl	Ethyl chloride	c2h5cl
587	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
588	C₂H₅I	Ethyl iodide	c2h5i
589	KrF₂	Krypton difluoride	krf2
590	XeF₂	Xenon difluoride	xef2
591	C₄⁺	Carbon tetramer cation	c4+
592	C₂H₃CCH	1-Buten-3-yne	c2h3cch
593	C₄H₄	cyclobutadiene	cbd
594	H₂CCCCH₂	Butatriene	h2cccch2
595	C₄H₆	1-Methylcyclopropene	c3100047
596	C₄H₆	Cyclobutene	c822355
597	C₄H₆	Methylenecyclopropane	c6142730
598	CH₂CCHCH₃	1,2-Butadiene	butad12
599	CH₂CHCHCH₂	1,3-Butadiene	c106990
600	CH₃CCCH₃	2-Butyne	c503173
601	CH₃CHCHCH₂	methylallyl radical	c4h7
602	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
603	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
604	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
605	B(CH₃)₃	trimethylborane	bme3
606	Al(CH₃)₃	trimethyl aluminum	tma
607	C(CH₃)₃	Tert-butyl radical	tbutyl
608	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
609	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
610	CH₃CH(CH₃)CH₃	Isobutane	isobutane
611	SiH(CH₃)₃	trimethylsilane	trimsi
612	C₂N₂⁺	Cyanogen cation	c2n2+
613	P₄	Phosphorus tetramer	p4
614	HCCCN	Cyanoacetylene	hcccn
615	C₃H₃N	acrylonitrile	ch2chcn
616	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
617	CH₅N₃	Guanidine	guanidine
618	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
619	CH₆N₃⁺	guanidinium	ch6n3+
620	C₃H₇N	Cyclopropylamine	cpram
621	C₃H₇N	Azetidine	azet
622	C₂H₈N₂	Ethylenediamine	ethdiam
623	CH₃NHNHCH₃	dimethyl hydrazine	dmh
624	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
625	N(CH₃)₃	Trimethylamine	trimeam
626	As(CH₃)₃	trimethyl arsine	tmas
627	Li₂O₂	dilithium dioxide	li2o2
628	Na₂O₂	disodium dioxide	na2o2
629	K₂O₂	dipotassium dioxide	k2o2
630	B₂O₂	Diboron dioxide	b2o2
631	CO₃	Carbon trioxide	co3
632	CO₃^--	carbonate	co3--
633	NO₃	Nitrogen trioxide	no3
634	NO₃⁺	nitrogen trioxide cation	no3+
635	SO₃^-	Sulfur trioxide anion	so3-
636	SO₃^--	Sulfate dianion	so3--
637	SO₃⁺	Sulfur trioxide cation	so3+
638	SeO₃	selenium trioxide	seo3
639	TeO₃	Tellurium trioxide	teo3
640	HCO₃^-	bicarbonate anion	hco3-
641	HNO₃	Nitric acid	hno3
642	HSO₃	Hydroxysulfonyl radical	hso3
643	C₂H₂CO	cyclopropenone	c2h2co
644	HCCCHO	2-propynal	hcccho
645	C₂H₂O₂	Ethanedial	c2h2o2
646	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
647	H₂CO₃	Carbonic acid	h2co3
648	H₂CS₃	thiocarbonic acid	h2cs3
649	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
650	C₂H₃NO	Nitrosoethylene	c2h3no
651	CH₃COO^-	acetate anion	ch3coo-
652	CH₃ONO	Methyl nitrite	ch3ono
653	H₃BO₃	Boric acid	h3bo3
654	H₃CO₃⁺	carbonic acid, protonated	h3co3+
655	C₃H₄O	2-Propyn-1-ol	c107197
656	C₃H₄O	allenol	c9000071
657	C₃H₄O	Cyclopropanone	cpone
658	C₃H₄O	Methylketene	c6004440
659	NH₂CONH₂⁺	Urea cation	urea+
660	NH₂CSNH₂	Thiourea	thiourea
661	C₂H₄O₂	1,3-dioxetane	c2h4o2
662	CH₃COOH	Acetic acid	ch3cooh
663	CH₃OCHO	methyl formate	ch3ocho
664	CHOCH₂OH	hydroxy acetaldehyde	haa
665	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
666	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
667	HCOOHH₂O	Formic acid water dimer	hcoohh2o
668	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
669	CH₃CONH₂	Acetamide	acetamide
670	C₂H₅OO	ethylperoxy radical	c2h5oo
671	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
672	C₃H₆O	Propylene oxide	prox
673	CH₃COCH₃	Acetone	acetone
674	CH₃COCH₃^-	acetone anion	ch3coch3-
675	C₃H₆S	Thietane	thietane
676	C₃H₆S	Thiirane, methyl-	methiirane
677	CH₃CSCH₃	Thioacetone	ch3csch3
678	C₂H₆O₂	1,2-Ethanediol	ethdiol
679	CH₃OOCH₃	dimethylperoxide	dmp
680	CH₃SOCH₃	Dimethyl sulfoxide	dmso
681	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
682	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
683	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
684	HOCH₂CH₂NH₂	monoethanolamine	mea
685	C₃H₇OH	1-Propanol	proh
686	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
687	C₃H₇SH	1-Propanethiol	prsh
688	CH₃CHSHCH₃	2-Propanethiol	isoprsh
689	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
690	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
691	Na₂F₂	Sodium Fluoride Dimer	na2f2
692	Na₂Cl₂	Disodium dichloride	na2cl2
693	C₂F₂	difluoroacetylene	c2f2
694	C₂Cl₂	dichloroacetylene	c2cl2
695	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
696	ClNO₂	Nitryl chloride	clno2
697	BrONO	Bromine nitrite	brono
698	N₂F₂	(Z)-Difluorodiazene	n2f2_z
699	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
700	COFCl	Carbonic chloride fluoride	cofcl
701	CCl₂O	Phosgene	cl2co
702	Cl₂CS	Thiophosgene	cl2cs
703	COBr₂	Carbonic dibromide	cobr2
704	BF₃	Borane, trifluoro-	bf3
705	BF₃^-	Borane, trifluoro- anion	bf3-
706	AlF₃	Aluminum trifluoride	alf3
707	AlF₂Cl	Aluminum chloride difluoride	alclf2
708	AlFCl₂	Aluminum dichloride fluoride	alcl2f
709	BCl₃⁺	Boron Trichloride cation	bcl3+
710	AlCl₃	Aluminum trichloride	alcl3
711	BBr₃	Boron tribromide	bbr3
712	AlBr₃	Aluminum Bromide	albr3
713	ClO₃	Chlorine trioxide	clo3
714	ClO₃^-	chlorate anion	clo3-
715	BrO₃^-	Bromate anion	bro3-
716	CF₃	Trifluoromethyl radical	cf3
717	CCl₃	Trichloromethyl radical	ccl3
718	CCl₃^-	Trichloromethyl anion	ccl3-
719	CCl₃⁺	Trichloromethyl cation	ccl3+
720	SiCl₃	trichlorosilyl radical	sicl3
721	SiCl₃⁺	trichlorosilyl cation	sicl3+
722	FOOF	Perfluoroperoxide	foof
723	F₂SO	Thionyl Fluoride	f2so
724	FSSF	Difluorodisulfane	fssf
725	S₂F₂	Thio-thionyl fluoride	s2f2
726	SOCl₂	thionyl chloride	socl2
727	SeOCl₂	selenium oxychloride	seocl2
728	NF₃^-	Nitrogen trifluoride anion	nf3-
729	NF₃⁺	Nitrogen trifluoride cation	nf3+
730	PF₃	Phosphorus trifluoride	pf3
731	AsF₃	Arsenic trifluoride	asf3
732	PCl₃	Phosphorus trichloride	pcl3
733	SbF₃	Antimony Trifluoride	sbf3
734	SbCl₃	Antimony Trichloride	sbcl3
735	PBr₃	Phosphorus tribromide	pbr3
736	AsBr₃	Arsenic tribromide	asbr3
737	NI₃	Nitrogen triiodide	ni3
738	PI₃	Phosphorus triiodide	pi3
739	ClSSCl	Disulfur dichloride	s2cl2
740	SF₃	Sulfur trifluoride	sf3
741	BrF₃	Bromine trifluoride	brf3
742	IF₃	iodone trifluoride	if3
743	CHF₂Cl	difluorochloromethane	chf2cl
744	CHFCl₂	fluorodichloromethane	chfcl2
745	CDCl₃	trichloromethane-d	cdcl3
746	CHCl₃	Chloroform	chcl3
747	SiHCl₃	Trichlorosilane	sihcl3
748	CHF₂I	difluoroiodomethane	chf2i
749	CHFClI	fluorochloroiodomethane	chfcli
750	CHCl₂I	dichloroiodomethane	chcl2i
751	CHClBr₂	Methane, dibromochloro-	chclbr2
752	CHBr₃	bromoform	chbr3
753	CHI₃	Iodoform	chi3
754	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
755	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
756	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
757	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
758	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
759	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
760	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
761	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
762	CH₃COF	Acetyl fluoride	ch3cof
763	CH₂ClCHO	chloroacetaldehyde	ch2clcho
764	CH₃COCl	Acetyl Chloride	ch3cocl
765	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
766	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
767	CH₂CFCH₃	2-fluoropropene	2fpro
768	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
769	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
770	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
771	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
772	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
773	CH₃CH₂CH₂Br	n-propyl bromide	prbr
774	CH₃CHBrCH₃	i-propyl bromide	iprbr
775	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
776	C₅H₅	cyclopentadienyl radical	c5h5
777	C₅H₅^-	cylopentadienyl anion	c5h5-
778	C₅H₆	1,3-Cyclopentadiene	c542927
779	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
780	C₅H₆	3-Penten-1-yne, (E)-	c2004695
781	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
782	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
783	C₅H₆	Cyclopropylacetylene	c6746947
784	C₅H₇	1,3-pentadienyl radical	pdyl
785	C₅H₇	cyclopentenyl radical	cpyl
786	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
787	C₅H₈	1,2-Pentadiene	c591957
788	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
789	C₅H₈	1,3-Pentadiene, (E)-	c2004708
790	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
791	C₅H₈	1,4-Pentadiene	c591935
792	C₅H₈	1-pentyne	a1pentyne
793	C₅H₈	2,3-Pentadiene	c591968
794	C₅H₈	Cyclobutane, methylene-	c1120565
795	C₅H₈	Cyclopentene	c142290
796	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
797	C₅H₁₀	1-Butene, 2-methyl-	c563462
798	C₅H₁₀	2-Butene, 2-methyl-	c513359
799	C₅H₁₀	2-Pentene, (E)-	c646048
800	C₅H₁₀	2-Pentene, (Z)-	c627203
801	C₅H₁₀	Cyclopentane	c287923
802	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
803	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
804	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
805	C₅H₁₂	Butane, 2-methyl-	buta2
806	C₅H₁₂	Pentane	pentane
807	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
808	Si(CH₃)₄	tetramethylsilane	tms
809	N₂O₃	Dinitrogen trioxide	n2o3
810	C₃H₂N₂	Malononitrile	c3h2n2
811	C₃H₃N₂	imidazolyl radical	im
812	C₃H₃N₂^-	imidizolyl anion	im-
813	C₂H₃N₃	1H-1,2,4-Triazole	c288880
814	C₄H₄N	pyrrolide radical	c4h4n
815	C₄H₄N^-	pyrrolide anion	c4h4n-
816	C₃H₄N₂	1H-Pyrazole	1hpyraz
817	C₄H₅N	(E)-2-Butenenitrile	c627269
818	C₄H₅N	(Z)-2-Butenenitrile	c1190767
819	C₄H₅N	2H-pyrrole	pyrrole2
820	C₄H₅N	3H-pyrrole	pyrrole3
821	C₄H₅N	Cyclopropanecarbonitrile	c5500210
822	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
823	C₃H₆N₂	3-Aminopropionitrile	c151188
824	C₅H₈	Bicyclo[2.1.0]pentane	c185944
825	C₅H₈	Spiropentane	c157404
826	C₄H₉N	Cyclobutylamine	cbam
827	C₄H₉N	Pyrrolidine	pyrrolidine
828	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
829	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
830	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
831	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
832	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
833	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
834	C₃O₂⁺	Carbon suboxide cation	c3o2+
835	CaCO₃	Calcium Carbonate	caco3
836	ONONO	Nitrosyl nitrite	onono
837	PO₄^---	phosphate	po4---
838	SO₄^--	sulfate	so4--
839	HOONO₂	peroxy nitric acid	hoono2
840	HSO₄^-	bisulfate anion	hso4-
841	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
842	C₃H₂O₂	Propiolic acid	c3h2o2
843	CHOCOOH	oxo acetic acid	oaa
844	H₂SO₄	Sulfuric acid	h2so4
845	H₂SeO₄	Selenic acid	h2seo4
846	C₃H₃NO	Isoxazole	isox
847	C₃H₃NO	Oxazole	oxazole
848	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
849	CH₃NO₃	Methyl nitrate	ch3no3
850	H₃PO₄	Phosphoric Acid	h3po4
851	C₄H₄O	Furan	furan
852	C₄H₄O⁺	Furan cation	furan+
853	C₄H₄S	Thiophene	furans
854	C₃H₄O₂	β–Propiolactone	beta
855	C₃H₄O₂	2-Propenoic acid	propenoic2
856	C₃H₄O₂	Methyl glyoxal	megly
857	C₃H₄O₂	propanedial	propanedial
858	C₃H₄O₂	propenalol	propenalol
859	HOCHCCHOH	allenediol	aldiol
860	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
861	C₂H₄O₃	trioxolane124	triox
862	HOCH₂COOH	Hydroxyacetic acid	hac
863	CH₂CHCONH₂	Acrylamide	c79061
864	CH₅N₃S	Hydrazinecarbothioamide	c79196
865	H₂NCH₂COOH	Glycine	glycine
866	C₄H₆O	cis-2-butenal	butenal2c
867	C₄H₆O	Cyclobutanone	cbutone
868	C₄H₆O	Furan, 2,3-dihydro-	furan23h
869	C₄H₆O	Furan, 2,5-dihydro-	furan25h
870	CH₂CHOCHCH₂	Vinyl ether	vinylether
871	CHOCHCHCH₃	2-Butenal	butenal2
872	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
873	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
874	C₂H₆N₂O	Urea, methyl-	c598505
875	C₃H₆O₂	1,3-Dioxolane	dioxolane
876	CH₃CH₂COOH	Propanoic Acid	propanoic
877	CH₃COOCH₃	methyl acetate	aame
878	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
879	C₃H₇NO	dimethylformamide	dmf
880	C₃H₇NO	Propanamide	propanam
881	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
882	C₄H₈O	Cyclobutanol	c2919235
883	C₄H₈O	Furan, tetrahydro-	thf
884	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
885	CH₃COCH₂CH₃	2-Butanone	buta2one
886	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
887	CHOCH₂CH₂CH₃	Butanal	butanal
888	C₃H₈O₂	1,3-Propanediol	c504632
889	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
890	C₃H₈O₂	Methane, dimethoxy-	c109875
891	C₃H₈O₂	Propylene glycol	c57556
892	C₃H₈S₂	1,3-Propanedithiol	c109808
893	C₄H₁₀O	1-Butanol	butanol1
894	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
895	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
896	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
897	C₄H₁₀O	Ethoxy ethane	etoet
898	C₄H₁₀O	Propane, 2-methoxy-	c598538
899	C₄H₁₀O⁺	1-Butanol cation	butanol1+
900	C₂H₅SC₂H₅	Diethyl sulfide	etset
901	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
902	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
903	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
904	FNO₃	Fluorine nitrate	fno3
905	ClONO₂	Chlorine nitrate	clono2
906	TiCl₄	Titanium tetrachloride	ticl4
907	ClO₄^-	perchlorate anion	clo4-
908	BF₄^-	tetrafluoroboron anion	bf4-
909	ClFO₃	Perchloryl fluoride	clfo3
910	SO₂F₂	Sulfuryl fluoride	so2f2
911	SO₂Cl₂	Sulfuryl chloride	so2cl2
912	F₃NO	Nitrogen trifluoride oxide	f3no
913	F₃PO	Phosphoryl fluoride	pf3o
914	Cl₃PO	Phosphoryl chloride	pcl3o
915	CF₄	Carbon tetrafluoride	cf4
916	SiF₄	Silicon tetrafluoride	sif4
917	CFCl₃	Trichloromonofluoromethane	cfcl3
918	CCl₄	Carbon tetrachloride	ccl4
919	CCl₄⁺	Carbon tetrachloride cation	ccl4+
920	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
921	SiCl₄	Silane, tetrachloro-	sicl4
922	CF₃I	trifluoroiodomethane	cf3i
923	CBrCl₃	Methane, bromotrichloro-	cbrcl3
924	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
925	GeCl₄	Germanium Tetrachloride	gecl4
926	CCl₃I	trichloroiodomethane	ccl3i
927	CFClBrI	fluorochlorobromoiodomethane	cfclbri
928	CF₂I₂	difluorodiiodomethane	cf2i2
929	CCl₂I₂	dichlorodiiodomethane	ccl2i2
930	CBr₃I	tribromoiododmethane	cbr3i
931	GeBr₄	Germanium tetrabromide	gebr4
932	CI₄	tetraiodomethane	ci4
933	SiI₄	silicon tetraiodide	sii4
934	C₂HF₃	Trifluoroethylene	c2hf3
935	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
936	CHClCCl₂	Trichloroethylene	chclccl2
937	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
938	HClO₄	perchloric acid	hclo4
939	HSO₃F	Fluorosulfonic acid	hso3f
940	CF₃OH	trifluoromethanol	cf3oh
941	CHClCCHCl	1,3-dichloroallene	chclcchcl
942	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
943	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
944	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
945	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
946	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
947	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
948	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
949	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
950	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
951	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
952	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
953	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
954	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
955	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
956	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
957	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
958	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
959	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
960	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
961	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
962	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
963	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
964	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
965	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
966	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
967	C₄H₉F	1-fluorobutane	butaf1
968	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
969	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
970	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
971	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
972	XeF₄	Xenon tetrafluoride	xef4
973	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
974	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
975	C₆H₄	Benzyne	benzyne
976	C₆H₅	phenyl	phenyl
977	C₆H₅^-	phenyl anion	phenyl-
978	C₆H₆	2,4-Hexadiyne	hexadiyne
979	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
980	C₆H₆	Benzene	benzene
981	C₆H₆	Trimethylenecycopropane	tmcp
982	C₆H₆⁺	Benzene cation	c6h6+
983	C₆H₈	(E)-hexa-1,3,5-triene	c821078
984	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
985	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
986	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
987	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
988	C₆H₈	3-Methylenecyclopentene	c930267
989	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
990	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
991	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
992	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
993	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
994	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
995	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
996	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
997	C₆H₁₀	1-Hexyne	hexyne1
998	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
999	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1000	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1001	C₆H₁₀	2-Hexyne	c764352
1002	C₆H₁₀	cyclohexene	cyclohexene
1003	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1004	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1005	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1006	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1007	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1008	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1009	C₆H₁₂	(E)-2-Hexene	e2hexene
1010	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1011	C₆H₁₂	(E)-hex-3-ene	e3hexene
1012	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1013	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1014	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1015	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1016	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1017	C₆H₁₂	3-methylenepentane	c760214
1018	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1019	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1020	C₆H₁₂	Cyclohexane	cyclohexane
1021	C₆H₁₂	Cyclopentane, methyl-	c96377
1022	C₆H₁₂	Ethylcyclobutane	c4806615
1023	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1024	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1025	C₆H₁₄	Hexane	hexane
1026	C₆H₁₄	Pentane, 2-methyl-	penta2
1027	C₆H₁₄	Pentane, 3-methyl-	penta3
1028	C₄N₂	2-Butynedinitrile	c4n2
1029	C₂H₂N₄	sym-tetrazine	ttz
1030	C₃H₃N₃	1,3,5-Triazine	triazine135
1031	CH₃N₅	5-Aminotetrazole	c4418615
1032	C₄H₄N₂	1,3-Diazine	diazine13
1033	C₄H₄N₂	Pyrazine	pyrazine
1034	C₄H₄N₂	Pyridazine	pyridazine
1035	C₄H₄N₂	Succinonitrile	c110612
1036	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1037	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1038	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1039	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1040	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1041	C₅H₅N	Pyridine	pyridine
1042	B₃N₃H₆	borazine	borazine
1043	C₆H₆	Fulvene	fulvene
1044	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1045	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1046	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1047	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1048	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1049	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1050	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1051	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1052	C₅H₉N	Pentanenitrile	c110598
1053	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1054	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1055	C₅H₁₁N	Cyclopentanamine	cypentam
1056	C₅H₁₁N	Piperidine	piper
1057	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1058	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1059	Li₂CO₃	Lithium Carbonate	li2co3
1060	Na₂CO₃	Sodium Carbonate	na2co3
1061	C₂O₄^--	oxalate anion	c2o4
1062	N₂O₄	Dinitrogen tetroxide	n2o4
1063	C₂H₃NO₃	Oxamic acid	oxamic
1064	C₄H₄O₂	2(5H)-Furanone	furanone
1065	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1066	C₂H₄N₂O₂	Oxalamide	oxalamide
1067	C₂H₄CO₃	Ethylene carbonate	etco3
1068	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1069	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1070	C₂H₄O₄	Formic acid dimer	fadimer
1071	C₄H₅NO	3-Methylisoxazole	isox3m
1072	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1073	C₄H₅NS	4-Methylthiazole	c693958
1074	C₅H₆O	2-methylfuran	furan2m
1075	C₅H₆O	3-Methylfuran	furan3m
1076	C₅H₆S	Thiophene, 2-methyl-	c554143
1077	C₅H₆S	Thiophene, 3-methyl-	c616444
1078	C₄H₆O₂	γ–Butyrolactone	c96480
1079	C₄H₆O₂	2,3-Butanedione	c431038
1080	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1081	C₄H₆O₂	Crotonic Acid	crot
1082	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1083	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1084	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1085	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1086	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1087	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1088	C₄H₆OS	Vinyl sulfoxide	c1115157
1089	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1090	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1091	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1092	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1093	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1094	C₄H₇NO	2-Pyrrolidinone	c616455
1095	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1096	C₄H₇NO	Methacrylamide	c79390
1097	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1098	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1099	C₃H₇ONO	Propyl nitrite	prono
1100	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1101	CH₃CH(NH₂)COOH	Alanine	alanine
1102	CH₃NHCH₂COOH	Sarcosine	sarcosine
1103	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1104	NH₂COOC₂H₅	Urethane	urethane
1105	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1106	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1107	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1108	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1109	C₄H₈O₂	1,3-Dioxane	dioxan13
1110	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1111	C₄H₈O₂	1,4-Dioxane	dioxan14
1112	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1113	C₄H₈OS	s-Ethyl thioacetate	c625605
1114	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1115	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1116	C₄H₉NO	Butanamide	c541355
1117	C₄H₉NO	Propanamide, 2-methyl-	c563837
1118	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1119	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1120	C₅H₁₀O	2-Pentanone	mpk
1121	C₅H₁₀O	Cyclopentanol	c96413
1122	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1123	C₅H₁₀O	Pentanal	pal
1124	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1125	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1126	C₅H₁₀S	Cyclopentanethiol	c1679078
1127	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1128	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1129	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1130	C₄H₁₀O₂	1,3-Butanediol	budiol13
1131	C₄H₁₀O₂	1,4-Butanediol	budiol14
1132	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1133	C₄H₁₀OS	Diethyl sulfoxide	c70291
1134	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1135	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1136	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1137	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1138	C₅H₁₂O	1-Pentanol	pentanol1
1139	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1140	C₅H₁₂O	2-Pentanol	peol2
1141	C₅H₁₂O	3-Pentanol	pentan3ol
1142	C₅H₁₂O	Butane, 1-methoxy-	meobu
1143	C₅H₁₂O	Propane, 1-ethoxy-	proet
1144	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1145	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1146	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1147	C₅H₁₂S	1-Pentanethiol	c110667
1148	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1149	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1150	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1151	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1152	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1153	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1154	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1155	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1156	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1157	B₂F₄	Diboron tetrafluoride	b2f4
1158	C₂F₄	Tetrafluoroethylene	c2f4
1159	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1160	C₂FCl₃	fluorotrichloroethene	c2fcl3
1161	C₂Cl₄	Tetrachloroethylene	c2cl4
1162	PF₅	Phosphorus pentafluoride	pf5
1163	AsF₅	Arsenic pentafluoride	asf5
1164	PCl₅	Phosphorus pentachloride	pcl5
1165	SF₅	Sulfur pentafluoride	sf5
1166	SbCl₅	Antimony pentachloride	sbcl5
1167	BrF₅	bromine pentafluoride	brf5
1168	ClF₅	chlorinepentafluoride	clf5
1169	IF₅	pentafluoroiodine	if5
1170	CF₃CHO	trifluoroacetaldehyde	cf3cho
1171	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1172	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1173	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1174	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1175	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
1176	CF₃COOH	trifluoroacetic acid	cf3cooh
1177	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1178	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1179	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1180	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1181	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1182	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1183	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1184	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1185	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1186	C₄H₈O₂	Butanoic acid	bua
1187	C₆H₅CH₂	benzyl radical	benzyl
1188	C₆H₅CH₃	toluene	toluene
1189	C₇H₈	cycloheptatriene	cht
1190	C₇H₈	Norbornadiene	norbor
1191	C₇H₈	Quadricyclane	qucy
1192	C₇H₁₂	Norbornane	nor
1193	C₇H₁₄	cycloheptane	c7h14
1194	C₇H₁₆	2-methylhexane	2mhex
1195	C₇H₁₆	3-methylhexane	hex3m
1196	C₇H₁₆	heptane	heptane
1197	C₆H₇N	2-Methylpyridine	mp
1198	C₆H₅NH₂	aniline	aniline
1199	C₆H₁₃N	2-Methylpiperidine	pip2m
1200	C₆H₁₃N	cyclohexanamine	cham
1201	C₆H₁₅N	triethylamine	tea
1202	N₂O₅	Dinitrogen pentoxide	n2o5
1203	C₄H₂O₃	Maleic Anhydride	malan
1204	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1205	C₅H₄O₂	furfural	furfural
1206	C₆H₅O	phenoxy radical	phenoxy
1207	C₅H₅NO	2(1H)-Pyridinone	c72762006
1208	C₅H₅NO	2(3H)-Pyridinone	c9000048
1209	C₅H₅NO	2(5H)-Pyridinone	c9000037
1210	C₅H₅NO	2-Pyridinol	c109104
1211	C₅H₅NO	3(2H)-Pyridinone	c9000004
1212	C₅H₅NO	3(4H)-Pyridinone	c9000026
1213	C₅H₅NO	3(6H)-Pyridinone	c9000015
1214	C₅H₅NO	3-Pyridinol	c109002
1215	C₅H₅NO	4(1H)-Pryidinone	c9000060
1216	C₅H₅NO	4(3H)-Pryidinone	c9000059
1217	C₅H₅NO	4-Pyridinol	c626642
1218	C₆H₅OH	phenol	phenol
1219	C₆H₆O	2,4-Cyclohexadienone	c24599573
1220	C₆H₅SH	Benzenethiol	phsh
1221	HO₂CCHNH₂CH₂OH	Serine	serine
1222	C₄H₈O₂S	Sulfolane	sulfolane
1223	CH(C₂H₃)₃	trivinyl methane	tvm
1224	C₆H₁₀O	cyclohexanone	chexo
1225	C₆H₁₂O	hexanal	c6h12o
1226	C₆H₁₂O	Oxepane	oxepane
1227	C₃H₇OC₃H₇	di-n-propyl ether	propr
1228	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1229	SF₅Cl	sulfur chloropentafluoride	sf5cl
1230	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1231	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1232	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1233	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1234	C₆H₅F	Fluorobenzene	bzf
1235	C₆H₅Cl	chlorobenzene	bzcl
1236	C₆H₅Br	bromobenzene	bzbr
1237	C₈H₆	Calicene	calicene
1238	C₆H₅CCH	phenylacetylene	phac
1239	C₈H₆	benzocyclobutadiene	bcbd
1240	C₈H₆	Pentalene	pentalene
1241	C₆H₅CHCH₂	Styrene	styrene
1242	C₈H₈	cubane	cubane
1243	C₈H₈	cyclooctatetraene	cot
1244	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1245	CH₃C₆H₄CH₃	meta-xylene	mxylene
1246	CH₃C₆H₄CH₃	paraxylene	pxylene
1247	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1248	C₈H₁₆	cyclooctane	cyclooct
1249	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1250	C₈H₁₈	Octane	c8h18
1251	C₆H₅CN	phenyl cyanide	phcn
1252	C₆H₁₂N₂	Triethylenediamine	ted
1253	C₄O₄^--	squarate dianion	c4o4--
1254	S₈	Octasulfur	s8
1255	C₆H₄O₂	parabenzoquinone	pbq
1256	C₄H₄N₂O₂	Uracil	uracil
1257	C₆H₅CHO	benzaldehyde	benzal
1258	C₆H₅OCH₃	Anisole	anisole
1259	C₅H₉NO₂	Proline	proline
1260	C₆H₁₂O₂	Methyl pivalate	c598981
1261	C₆H₁₂O₂	Hexanoic acid	hexa
1262	C₄F₄	tetrafluorcyclobutadiene	c4f4
1263	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1264	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1265	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1266	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1267	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1268	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1269	C₂F₆	hexafluoroethane	c2f6
1270	IF₇	Iodine heptafluoride	if7
1271	C₆H₄F₂	metadifluorobenzene	mdfb
1272	C₆H₄F₂	orthodifluorobenzene	odfb
1273	C₆H₄F₂	1,4-difluorobenzene	pdfb
1274	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1275	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1276	C₉H₈	Indene	indene
1277	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1278	C₉H₁₂	n-propyl benzene	prbz
1279	C(CN)₄	tetracyanomethane	c5n4
1280	C₅H₄N₄	purine	purine
1281	C₈H₇N	Indole	indole
1282	C₃H₃N₃O₃	cyanuric acid	cyanuric
1283	C₆H₅NO₂	Nitrobenzene	c6h5no2
1284	C₆H₅COOH	benzoic acid	benzo
1285	CH₃COC₆H₅	acetophenone	acph
1286	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1287	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1288	C₈H₁₈O	1-Octanol	octanol
1289	C₁₀H₈	Azulene	azu
1290	C₁₀H₈	naphthalene	naph
1291	C₁₀H₁₆	adamantane	adamantane
1292	C₆N₄	Tetracyanoethylene	tcne
1293	C₆N₄^-	tetracyanoethylene anion	tcne-
1294	C₁₀H₂₂	Decane	decane
1295	C₄F₆	perfluorobutadiene	c4f6
1296	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1297	C₃F₈	perfluoropropane	c3f8
1298	Fe(CO)₅	Iron pentacarbonyl	ipc
1299	Fe(C₅H₅)₂	ferrocene	fecp2
1300	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1301	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1302	C₁₂H₈	Acenaphthylene	acenaph
1303	C₁₂H₁₀	biphenyl	biphenyl
1304	C₁₂H₁₀	Heptalene	heptalene
1305	C₆H₁₂O₆	Inositol	inositol
1306	C₆F₆	hexafluorobenzene	c6f6
1307	C₁₃H₁₀	Fluorene	fluorene
1308	C₁₄H₁₀	Anthracene	anth
1309	C₁₄H₁₀	Phenanthrene	phenanthrene
1310	C₁₄H₁₄	Bibenzyl	bibenzyl
1311	C₁₂H₁₀N₂	azobenzene	azobenzene
1312	C₆H₅COC₆H₅	benzophenone	benzophenone
1313	C₁₆H₁₀	Pyrene	pyrene
1314	C₁₈H₁₂	Tetracene	tetracene
1315	C₁₉H₁₆	Triphenylmethane	tpm
1316	C₂₄H₁₂	Coronene	coronene
1317	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