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

List of which calculations are completed at B2PLYP /6-31G(2df,p)

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	K	Potassium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	KH	Potassium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Mg	Magnesium atom	¹S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	TiH	Titanium monohydride	⁴Φ	C_∞v
22	ZnH⁺	Zinc, protonated
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	B	Boron atom	²P	K_h
26	Al	Aluminum atom	²P	K_h
27	Al^-	Aluminum atom anion	³P	K_h
28	Al⁺	Aluminum atom cation	¹S	K_h
29	Sc	Scandium atom	²D	K_h
30	Sc⁺	Scandium cation	³D	K_h
31	Ga	Gallium atom	²P
32	Ga^-	Gallium atom anion	³P	O_h
33	Ga⁺	Gallium atom cation	¹S
34	BH	Boron monohydride	¹Σ	C_∞v
35	BH	Boron monohydride	³Π	C_∞v
36	ScH	Scandium monohydride	¹Σ	C_∞v
37	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
38	GaH	Gallium monohydride	¹Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₃⁺	boron trihydride cation	²B₂	C_2v
41	BH₃⁺	boron trihydride cation		C_2v
42	AlH₃	aluminum trihydride	¹A₁^'	D_3h
43	AlH₃^-	aluminum trihydride anion		C_3v
44	ScH₃	Scandium trihydride	¹A₁^'	D_3h
45	ScH₃	Scandium trihydride	¹A₁	C_3v
46	BH₄	borohydride	²B₂	C_2v
47	BH₄^-	borohydride anion	¹A₁	T_d
48	C	Carbon atom	³P₀	K_h
49	C^-	Carbon atom anion	²D	K_h
50	Si	Silicon atom	³P	K_h
51	Si	Silicon atom	¹S	K_h
52	Si^-	Silicon atom anion	⁴S	K_h
53	Ge	Germanium atom	³P	K_h
54	Ge^-	Germanium anion	⁴S	K_h
55	Ge⁺	Germanium cation	²P	K_h
56	CH	Methylidyne	²Π_1/2	C_∞v
57	SiH	Silylidyne	²Π	C_∞v
58	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
59	GeH	germylidene	²Π	C_∞v
60	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	GeH₂	germylene	¹A₁	C_2v
68	CH₃	Methyl radical	²A₁	D_3h
69	CH₃^-	methyl anion	¹A₁	C_3v
70	CH₃⁺	methyl cation	¹A₁^'	D_3h
71	SiH₃	Silyl radical	²A₁	C_3v
72	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
73	GeH₃	Germyl radical	²A₁	C_3v
74	GeH₃⁺	germyl cation	¹A₁^'	D_3h
75	CH₄	Methane	¹A₁	T_d
76	CH₄^-	Methane anion	²A₁	T_d
77	CH₄^-	Methane anion	²A₁	C_3v
78	SiH₂D₂	silane-d2
79	SiH₄	Silane	¹A₁	T_d
80	GeH₄	Germane	¹A₁	T_d
81	SiH₅⁺	Silane, protonated
82	N	Nitrogen atom	⁴S	K_h
83	P	Phosphorus atom	⁴S	K_h
84	V	Vanadium atom	⁴F	K_h
85	V⁺	Vanadium atom cation	⁵D	K_h
86	As	Arsenic atomic	⁴S	K_h
87	As^-	Arsenic anion	³P	K_h
88	As⁺	Arsenic cation	³P	K_h
89	PH	phosphorus monohydride	³Σ^-	C_∞v
90	AsH	Arsenic monohydride	³Σ	C_∞v
91	NH₂	Amino radical	²B₁	C_2v
92	NH₂⁺	Amino cation	³B₁	C_2v
93	NH₂⁺	Amino cation	¹A₁	C_2v
94	NH₃	Ammonia	¹A₁	C_3v
95	NH₃^-	Ammonia anion	²A₁	C_3v
96	NH₃⁺	ammonia cation	²A₂^"	D_3h
97	PH₃	Phosphine	¹A₁	C_3v
98	PH₃⁺	Phosphine cation	²A₁	C_3v
99	AsH₃	Arsine	¹A₁	C_3v
100	AsH₃⁺	Arsine cation	²A₁	C_3v
101	AsH₄⁺	Arsonium
102	NH₄	Ammonium radical
103	NH₄⁺	ammonium cation	¹A₁	T_d
104	PH₄	Phosphoranyl radical
105	PH₄⁺	phosphonium cation
106	O	Oxygen atom	³S	K_h
107	S	Sulfur atom	³P	K_h
108	S	Sulfur atom
109	S^-	Sulfur atom anion	²P	K_h
110	S⁺	Sulfur atom cation	⁴S	K_h
111	Se	Selenium atom	³P	K_h
112	Se^-	Selenium atom anion	²P	K_h
113	Se⁺	Selenium atom cation	⁴S	K_h
114	OH	Hydroxyl radical	²Π	C_∞v
115	OH^-	hydroxide anion	¹Σ	C_∞v
116	OH⁺	hydoxyl cation	³Σ	C_∞v
117	DS	Mercapto-d	²Π	C_∞v
118	HS	Mercapto radical	²Π	C_∞v
119	HS^-	mercapto anion	¹Σ	C_∞v
120	HS⁺	sulfur monohydride cation	³Σ	C_∞v
121	CrH	Chromium hydride	⁶Σ	C_∞v
122	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
123	HSe	Selenium monohydride	²Π	C_∞v
124	HSe^-	selenium monohydride anion	¹Σ	C_∞v
125	HSe⁺	selenium monohydride cation	³Σ	C_∞v
126	D₂O	Deuterium oxide	¹A₁	C_2v
127	H₂O	Water	¹A₁	C_2v
128	H₂O^-	water anion	²A₁	C_2v
129	H₂O^-	water anion	²A^'	C_s
130	H₂O⁺	water cation	²B₁	C_2v
131	HDO	Water-d1	¹A₁	C_2v
132	H₂S	Hydrogen sulfide	¹A₁	C_2v
133	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
134	H₂Se	Hydrogen selenide	¹A₁	C_2v
135	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
136	H₃O⁺	hydronium cation	¹A₁	C_3v
137	H₃S⁺	Sulfonium cation	¹A₁	C_3v
138	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
139	F	Fluorine atom	²P	K_h
140	F^-	Fluorine atom anion	¹S	K_h
141	F⁺	Fluorine atom cation	³S	K_h
142	F⁺	Fluorine atom cation	¹D	K_h
143	Cl	Chlorine atom	²P	K_h
144	Cl^-	Chlorine atom anion	¹S	K_h
145	Cl⁺	Chlorine atom cation	³P	K_h
146	Cl⁺	Chlorine atom cation	¹D	K_h
147	Br	Bromine atom	²P	K_h
148	Br^-	Bromine atom anion	¹S	K_h
149	Br⁺	Bromine atom cation	³P	K_h
150	HF	Hydrogen fluoride	¹Σ	C_∞v
151	HF^-	hydrogen fluoride anion	²Σ	C_∞v
152	HF⁺	hydrogen fluoride cation	²Π	C_∞v
153	HCl	Hydrogen chloride	¹Σ	C_∞v
154	HCl^-	hydrogen chloride anion	²Σ	C_∞v
155	HCl⁺	hydrogen chloride cation	²Π	C_∞v
156	HBr	hydrogen bromide	¹Σ	C_∞v
157	HBr^-	hydrogen bromide anion	²Σ	C_∞v
158	HBr⁺	hydrogen bromide cation	²Π	C_∞v
159	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
160	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
161	Ne	Neon atom	¹S	K_h
162	Ne	Neon atom
163	Kr	Krypton atom	¹S	K_h
164	Kr⁺	Krypton cation	²P	K_h
165	HeLi⁺	Helium Lithium cation
166	NeH	neon hydrogen	²Σ	C_∞v
167	ArH⁺	Argon hydride cation	¹Σ	C_∞v
168	KrH⁺	Protonated Krypton	¹Σ	C_∞v
169	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
170	NaLi	lithium sodium	¹Σ	C_∞v
171	Na₂	Sodium diatomic	¹Σ_g	D_∞h
172	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
173	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
174	NaK⁺	Sodium Potassium diatomic cation		1
175	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
176	BeMg	Beryllium Magnesium	¹Σ	C_∞v
177	LiB	Lithium boride	³Π	C_∞v
178	LiAl	Lithium Aluminum
179	NaAl	Sodium aluminum	¹Σ	C_∞v
180	BeB	Beryllium monoboride	²Π	C_∞v
181	B₂	Boron diatomic	³Σ_g	D_∞h
182	B₂	Boron diatomic	¹Σ_g	D_∞h
183	B₂	Boron diatomic	⁵Σ_u	D_∞h
184	B₂⁺	Boron diatomic cation	²Π	D_∞h
185	BAl	Boron Aluminum	³Σ	C_∞v
186	BGa	Boron Gallium	³Σ	C_∞v
187	AlGa	Aluminum Gallium	³Σ	C_∞v
188	AlGa	Aluminum Gallium	¹Σ	C_∞v
189	Ga₂	Gallium diatomic	³P_iu
190	HBBH	Diborane(2)	³Σ_G	D_∞h
191	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
192	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
193	B₂H₆	Diborane	¹A_g	D_2h
194	B₂H₆⁺	Diborane cation
195	Al₂H₆	dialane	¹A_G	D_2h
196	Ga₂H₆	digallane	¹A_G	D_2h
197	BeC	Beryllium Carbide	³Σ^-	C_∞v
198	BeC	Beryllium Carbide
199	CaC	Calcium monocarbide
200	AlC	Aluminum carbide	⁴Σ	C_∞v
201	BSi	Boron silicide	⁴Σ	C_∞v
202	BSi	Boron silicide	²Σ	C_∞v
203	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
204	C₂	Carbon diatomic	³Σ_g^-
205	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
206	SiC	silicon monocarbide	³Σ	C_∞v
207	SiC	silicon monocarbide	¹Σ	C_∞v
208	GeC	Germanium monocarbide	¹Σ	C_∞v
209	SiGe	Silicon Germanium
210	C₂H	Ethynyl radical	²Σ	C_∞v
211	C₂H^-	Ethynyl anion	¹Σ	C_∞v
212	C₂H₂	Acetylene	¹Σ_g	D_∞h
213	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
214	C₂H₂⁺	acetylene cation
215	H₂CC^-	vinylidene anion
216	HCCH^-	acetylene anion
217	HCCH^-	acetylene anion
218	Si₂H₂	disilyne
219	Si₂H₂	disilyne
220	Si₂H₂	disilyne
221	Si₂H₂	disilyne
222	CH₃Li	methyl lithium	¹A₁	C_3v
223	CH₂BH	methyleneborane	¹A₁	C_2v
224	C₂H₃	vinyl	²A^'	C_s
225	C₂H₃^-	vinyl anion	¹A^'	C_s
226	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
227	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
228	C₂H₄	Ethylene	¹A_g	D_2h
229	C₂H₄^-	Ethylene anion	²A_g	C_2h
230	C₂H₄⁺	Ethylene cation	²B₃	D₂
231	Si₂H₄	Disilene
232	Si₂H₄	Disilene
233	Si₂H₄	Disilene
234	CH₃BH₂	methylborane	¹A^'	C_s
235	C₂H₅	Ethyl radical	²A^'	C_s
236	C₂H₅^-	Ethyl anion	¹A^'	C_s
237	C₂H₆	Ethane	¹A_1g	D_3d
238	C₂H₆⁺	ethane cation	²A_g	C_i
239	Si₂H₆	disilane	¹E_u	D_3d
240	GeH₃CH₃	methyl germane	¹A₁	C_3v
241	LiN	Lithium Nitride	³Σ	C_∞v
242	LiP	Lithium monophosphide
243	LiP	Lithium monophosphide
244	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
245	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
246	MgN	Magnesium Nitride
247	MgN	Magnesium Nitride
248	BP	Boron monophosphide	³Π	C_∞v
249	BP	Boron monophosphide	¹Σ	C_∞v
250	AlP	Aluminum monophosphide	³Σ	C_∞v
251	AlP	Aluminum monophosphide	³Π	C_∞v
252	AlP	Aluminum monophosphide	¹Σ	C_∞v
253	GaP	Gallium monophosphide	³Σ	C_∞v
254	GaP	Gallium monophosphide	¹Σ	C_∞v
255	GaAs	Gallium arsenide	³Π
256	GaAs	Gallium arsenide	¹Σ
257	BN	boron nitride	³Π	C_∞v
258	BN	boron nitride	¹Σ	C_∞v
259	CN	Cyano radical	²Σ	C_∞v
260	CN^-	cyanide anion	¹Σ	C_∞v
261	SiP	Silicon monophosphide	²Π	C_∞v
262	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
263	N₂	Nitrogen diatomic
264	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
265	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
266	PN	Phosphorus mononitride	¹Σ	C_∞v
267	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
268	HNC	hydrogen isocyanide	¹Σ	C_∞v
269	HCN	Hydrogen cyanide	¹Σ	C_∞v
270	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
271	HNC⁺	hydrogen isocyanide cation
272	HCP	Phosphaethyne	¹Σ	C_∞v
273	HCP⁺	Phosphaethyne cation
274	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
275	LiNH₂	lithium amide
276	HBNH	Boranimine	¹Σ	C_∞v
277	H₂NN	Isodiazene
278	N₂H₂	(E)-diazene	¹A_g	C_2h
279	N₂H₂	(Z)-Diazene	¹A₁	C_2v
280	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
281	CH₂NH	Methanimine	¹A^'	C_s
282	CH₂NH⁺	Methanimine cation
283	CHNH₂	aminomethylene
284	CHNH₂⁺	Aminocarbene cation
285	CH₂PH	Phosphaethene	¹A^'	C_s
286	BH₂NH₂	Boranamine
287	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
288	N₂H₄	Hydrazine	¹A	C₂
289	N₂H₄⁺	hydrazine cation	²A_G	C_2h
290	CH₃NH₂	methyl amine	¹A^'	C_s
291	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
292	CH₃PH₂	Methyl phosphine	¹A^'	C_s
293	SiH₃NH₂	Silane, amino
294	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
295	BH₃PH₃	borane phosphine
296	BH₃NH₃	borane ammonia	¹A₁	C_3v
297	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
298	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
299	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
300	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
301	N₂H₇⁺	ammonia ammonium dimer
302	LiO	lithium oxide	²Σ	C_∞v
303	LiS	Lithium monosulfide	²Π	C_∞v
304	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
305	NaO	sodium monoxide	²Σ	C_∞v
306	KO	Potassium monoxide	²Σ	C_∞v
307	KO⁺	Potassium monoxide cation	³Σ	C_∞v
308	NaS	Sodium sulfide	²Π	C_∞v
309	LiSe	Lithium monoselenide
310	CaO	Calcium monoxide	¹Σ	C_∞v
311	CaS	Calcium sulfide	¹Σ	C_∞v
312	BO	boron monoxide	²Σ	C_∞v
313	ScO	Scandium monoxide	²Σ	C_∞v
314	GaO	Gallium monoxide	²Σ	C_∞v
315	GaS	Gallium monosulfide
316	CO	Carbon monoxide	¹Σ	C_∞v
317	CO^-	carbon monoxide anion	²Π	C_∞v
318	CO⁺	carbon monoxide cation	²Σ	C_∞v
319	CS	carbon monosulfide	¹Σ	C_∞v
320	SiO	Silicon monoxide	¹Σ	C_∞v
321	SiS	silicon monosulfide	¹Σ	C_∞v
322	TiO	Titanium monoxide	³Δ	C_∞v
323	CSe	Carbon monoselenide	¹Σ	C_∞v
324	GeO	Germanium monoxide	¹Σ	C_∞v
325	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
326	GeS	Germanium monosulfide	¹Σ	C_∞v
327	SiSe	Silicon Monoselenide
328	SiSe⁺	Silicon Monoselenide cation
329	GeSe	Germanium monoselenide
330	NO	Nitric oxide	²Π	C_∞v
331	NO^-	nitric oxide anion	³Σ	C_∞v
332	NO⁺	nitric oxide cation	¹Σ	C_∞v
333	NS	Mononitrogen monosulfide	²Π	C_∞v
334	PO	Phosphorus monoxide	²Π	C_∞v
335	PS	phosphorus sulfide	²Σ	C_∞v
336	VO	Vanadium monoxide	⁴Σ^-
337	NSe	Nitrogen monoselenide	²Π	C_∞v
338	AsS	Arsenic monosulfide	²Π	C_∞v
339	PSe	Phosphorus monoselenide	²Π	C_∞v
340	AsSe	Arsenic monoselenide	²Π	C_∞v
341	O₂	Oxygen diatomic	³Σ_g	D_∞h
342	O₂^-	oxygen diatomic anion	²Π	D_∞h
343	O₂^--	dioxygen dianion
344	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
345	SO	Sulfur monoxide	³Σ	C_∞v
346	SO	Sulfur monoxide	¹Σ	C_∞v
347	SO⁺	sulfur monoxide cation	²Π	C_∞v
348	S₂	Sulfur diatomic	³Σ_g	D_∞h
349	SeO	Selenium monoxide	³Σ	C_∞v
350	Se₂	Selenium diatomic	³Σ_g	D_∞h
351	LiOH	lithium hydroxide	¹Σ	C_∞v
352	KOH	Potassium hydroxide	¹Σ	C_∞v
353	BeOH	beryllium monohydroxide	²A^'	C_s
354	BeOH	beryllium monohydroxide	²Σ	C_∞v
355	HBO	Boron hydride oxide	¹Σ	C_∞v
356	HBS	hydrogen boron sulfide	¹Σ	C_∞v
357	COH	Hydroxymethylidyne
358	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
359	HCO	Formyl radical	²A^'	C_s
360	HCO^-	formyl anion	¹A^'	C_s
361	HCO⁺	Formyl cation	¹Σ	C_∞v
362	HNO	Nitrosyl hydride	¹A^'	C_s
363	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
364	NOH	Hydroxyimidogen	³A^"	C_s
365	NOH⁺	O-protonated nitric oxide	²A^'	C_s
366	HO₂	Hydroperoxy radical	²A^"	C_s
367	HO₂⁺	Hydroperoxy cation	³A^"	C_s
368	HSO⁺	Sulfur Monoxide, S-protonated
369	SOH	Sulfur Hydroxide
370	SOH⁺	Sulfur Monoxide, protonated
371	H₂CO	Formaldehyde	¹A₁	C_2v
372	H₂CO^-	formaldehyde anion	²A^'	C_s
373	H₂CO^-	formaldehyde anion
374	H₂CO⁺	formaldehyde cation	²B₂	C_2v
375	H₂CS	Thioformaldehyde	¹A₁	C_2v
376	H₂CS^-	thioformaldehyde anion
377	H₂CS^-	thioformaldehyde anion
378	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
379	H₂CSe	Selenoformaldehyde
380	H₂NO	nitroxide	²B₁	C_2v
381	H₂NO	nitroxide	²A^'	C_s
382	H₂O₂	Hydrogen peroxide	¹A	C₂
383	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
384	H₂OO	water oxide
385	HOSH	hydrogen thioperoxide
386	H₂S₂	Disulfane	¹A	C₂
387	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
388	H₂Se₂	hydrogen diselenide
389	CH₂OH	Hydroxymethyl radical	²A	C₁
390	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
391	CH₃O^-	methoxy anion	¹A₁	C_3v
392	CH₃O⁺	Methoxy cation	³A₁	C_3v
393	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
394	NH₂OH	hydroxylamine	¹A^'	C_s
395	NH₂OH⁺	Hydroxylamine cation
396	NH₂SH	Thiohydroxylamine
397	NH₂SH	Thiohydroxylamine
398	NH₃S	sulfidoazane
399	CH₃OH	Methyl alcohol	¹A^'	C_s
400	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
401	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
402	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
403	CH₃SH	Methanethiol	¹A^'	C_s
404	CH₃SH⁺	Methanethiol cation	²A^"	C_s
405	SiH₃OH	silanol
406	CH₃SeH	Methane selenol	¹A^'	C_s
407	NH₂OH₂⁺	protonated hydroxylamine
408	NH₃OH⁺	N-protonated hydroxylamine
409	H₂OH₂O	water dimer	¹A^'	C_s
410	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
411	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
412	LiF	lithium fluoride	¹Σ	C_∞v
413	LiCl	lithium chloride	¹Σ	C_∞v
414	NaF	sodium fluoride	¹Σ	C_∞v
415	NaF⁺	sodium fluoride cation	²Σ	C_∞v
416	NaCl	Sodium Chloride	¹Σ	C_∞v
417	LiBr	Lithium Bromide	¹Σ	C_∞v
418	LiF⁺	lithium fluoride cation	²Π	C_∞v
419	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
420	TiCl	Titanium Monochloride	⁴Σ	C_∞v
421	ZnF	Zinc monofluoride	²Σ	C_∞v
422	CaBr	Calcium monobromide
423	BF	Boron monofluoride	¹Σ	C_∞v
424	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
425	AlCl	Aluminum monochloride	¹Σ	C_∞v
426	ScF	Scandium monofluoride	¹Σ	C_∞v
427	GaF	Gallium monofluoride	¹Σ	C_∞v
428	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
429	AlBr	Aluminum monobromide
430	GaCl	Gallium monochloride	¹Σ_G	C_∞v
431	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
432	GaBr	Gallium monobromide
433	CF	Fluoromethylidyne	²Π	C_∞v
434	SiF	silicon monofluoride	²Π	C_∞v
435	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
436	SiCl	Clorosilylidyne	²Π	C_∞v
437	CBr	Carbon monobromide	²Π	C_∞v
438	GeF	Germanium monofluoride	²Π	C_∞v
439	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
440	GeCl	Germanium monochloride	²Π	C_∞v
441	GeCl⁺	Germanium monochloride cation
442	SiBr	Silicon monobromide	²Π	C_∞v
443	SiBr⁺	Silicon monobromide cation
444	NCl	nitrogen monochloride	³Σ	C_∞v
445	AsF	Arsenic monofluoride	³Σ	C_∞v
446	AsCl	Arsenic monochloride	³Σ	C_∞v
447	PBr	Phosphorus monobromide
448	FO	Oxygen monofluoride	²Π	C_∞v
449	ClO	Monochlorine monoxide	²Π	C_∞v
450	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
451	SF	Monosulfur monofluoride	²Π	C_∞v
452	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
453	SCl	sulfur monochloride	²Π	C_∞v
454	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
455	BrO	Bromine monoxide	²Π	C_∞v
456	BrO⁺	Bromine monoxide cation
457	SeF	Selenium monofluoride	²Π	C_∞v
458	SBr	Sulfur monobromide radical
459	SBr⁺	Sulfur monobromide cation
460	SeCl	Selenium monochloride	²Π	C_∞v
461	SeBr	Selenium monobromide
462	BrCl	Bromine monochloride	¹Σ	C_∞v
463	F₂	Fluorine diatomic	¹Σ_g	D_∞h
464	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
465	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
466	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
467	ClF⁺	clorine monofluoride cation	²Π	C_∞v
468	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
469	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
470	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
471	BrF	Bromine monofluoride	¹Σ	C_∞v
472	Br₂	Bromine diatomic	¹Σ_g	D_∞h
473	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
474	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
475	HCF	Fluoromethylene	¹A^'	C_s
476	HCF	Fluoromethylene	³A^"	C_s
477	HSiF	fluorosilylene
478	HSiCl	Chlorosilylene
479	HSiBr	monobromosilylene
480	HOF	Hypofluorous acid	¹A^'	C_s
481	HOCl	hypochlorous acid	¹A^'	C_s
482	HOCl⁺	hypochlorous acid cation
483	HOBr	Hypobromous acid	¹A^'	C_s
484	F₂H⁺	Fluorine, protonated	¹A^'	C_s
485	ClFH⁺	Chlorine fluoride, F-protonated
486	FClH⁺	Chlorine fluoride, Cl-protonated
487	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
488	CH₂Br	bromomethyl radical
489	CH₂F	fluoromethyl radical	²A	C_s
490	CH₂F⁺	fluoromethyl cation
491	CH₂Cl⁺	chloromethyl cation
492	CH₂Cl	chloromethyl radical	²A^'	C_s
493	CH₂Cl	chloromethyl radical	²B₁	C_2v
494	NH₂Cl	chloramine	¹A^'	C_s
495	CH₃F⁺	methyl fluoride cation
496	CD₃F	methylfluoride-d3	¹A₁	C_3v
497	CH₃F	Methyl fluoride	¹A₁	C_3v
498	CH₃Cl	Methyl chloride	¹A₁	C_3v
499	CH₃Cl⁺	Methyl chloride cation
500	SiH₃F	monofluorosilane	¹A₁	C_3v
501	SiH₃Cl	chlorosilane	¹A₁	C₁
502	CH₃Br	methyl bromide	¹A₁	C_3v
503	GeH₃F	monofluorogermane
504	GeH₃Cl	monochlorogermane
505	SiH₃Br	bromosilane	¹A₁	C_3v
506	NH₃Cl⁺	protonated monochloroammonia
507	CH₃ClH⁺	methyl chloride, protonated
508	NH₄Cl	Ammonium chloride
509	LiNe⁺	Lithium Neon cation
510	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
511	Ar₂	Argon diatomic	¹S_g	D_∞h
512	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
513	Li₃	Lithium trimer	²B₂	C_2v
514	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
515	C₃	carbon trimer	¹Σ_g	D_∞h
516	C₃	carbon trimer	¹A₁	C_2v
517	SiC₂	Silicon dicarbide
518	C₃H₃	cyclopropenyl radical	²A^'	C_s
519	C₃H₄	cyclopropene	¹A₁	C_2v
520	CH₂CCH₂	allene	¹A₁	D_2d
521	CH₃CCH	propyne	¹A^'	C_3v
522	C₃H₅	Allyl radical	²A₂	C_2v
523	C₃H₅	Allyl radical	²A^"	C_s
524	C₃H₆	Cyclopropane	¹A₁^'	D_3h
525	CH₂CHCH₃	Propene	¹A^'	C_s
526	C₃H₇	n-Propyl radical	²A^"	C₁
527	C₃H₇⁺	cyclopropane, protonated
528	CH₃CHCH₃	Isopropyl radical	²A	C₂
529	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
530	C₃H₈	Propane	¹A₁	C_2v
531	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
532	Si₃H₈	trisilane
533	LiCN	lithium cyanide	¹Σ	C*V LiCN
534	LiCN	lithium cyanide	¹A^'	C_s
535	LiCN	lithium cyanide	¹Σ	C*V LiNC
536	NaCN	Sodium Cyanide	¹Σ	C_∞v
537	NaCN	Sodium Cyanide	¹A	C_s
538	NaCN	Sodium Cyanide	¹Σ	C_∞v
539	KCN	Potassium cyanide	¹Σ	C_∞v
540	KCN	Potassium cyanide	¹Σ	C_∞v
541	KCN	Potassium cyanide	¹A^'	C_s
542	ZnCN	Zinc monocyanide	²Σ	C_∞v
543	ZnNC	Zinc isocyanide	²Σ	C_∞v
544	AlCN	Aluminum monocyanide
545	AlNC	Aluminum isocyanide
546	CNN	Diazocarbene
547	N₃	azide radical	²Π_g	D_∞h
548	N₃⁺	azide cation	³Σ_g	D_∞h
549	N₃⁺	azide cation	³Σ	C_∞v
550	HCCN	cyanomethylene	³A^"	C_s
551	HCCN	cyanomethylene	³Σ	C_∞v
552	HCCN	cyanomethylene
553	HN₃	hydrogen azide	¹A^'	C_s
554	HN₃⁺	Hydrazoic acid cation
555	HNCNH	diiminomethane	¹A	C₂
556	NH₂CN	cyanamide	¹A₁	C_2v
557	HNNNH⁺	1,2-Triazadienium
558	NH₂NN⁺	hydrazoic acid, protonated
559	CH₃CN	Acetonitrile	¹A₁	C_3v
560	CH₃CN^-	acetonitrile anion	²E	C_3v
561	CH₃CN^-	acetonitrile anion	²A^'	C_s
562	CH₃NC	methyl isocyanide	¹A₁	C_3v
563	CHNCH₂	2H-Azirine
564	CHNHCH	1H-Azirine
565	H₂CCNH	Ethenimine
566	H₂CNCH	methyleneaminomethylene
567	HCCNH₂	Ethynamine
568	HCNCH₂⁺	2H-Azirine cation
569	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
570	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
571	NH₂CNH⁺	cyanamide, cn protonated
572	NH₃CN⁺	cyanamide, amine protonated
573	CH₂CHNH	vinylazine	²A^"	CS cis
574	CH₂CHNH	vinylazine	²A^"	CS trans
575	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
576	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
577	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
578	CH₃CH₂NH₂	Ethylamine
579	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
580	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
581	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
582	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
583	Li₂O	dilithium oxide	¹Σ_g	D_∞h
584	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
585	Li₂S	dilithium sulfide	¹A₁	C_2v
586	Na₂O	disodium monoxide	¹Σ_g	Linear
587	Na₂O	disodium monoxide	¹A₁	C_2v
588	Na₂S	Sodium sulfide
589	Na₂S	Sodium sulfide
590	LiO₂	Lithium dioxide
591	NaO₂	Sodium superoxide
592	CCO	Dicarbon monoxide	³Σ	C_∞v
593	CCO	Dicarbon monoxide	¹Π	C_∞v
594	NCO	isocyanato radical	²Π	C_∞v
595	N₂O	Nitrous oxide	¹Σ	C_∞v
596	N₂O^-	Nitrous oxide anion	²A^'	C_s
597	CO₂	Carbon dioxide	¹Σ_g	D_∞h
598	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
599	OCS	Carbonyl sulfide	¹Σ	C_∞v
600	CS₂	Carbon disulfide	¹Σ_g	D_∞h
601	CS₂^-	Carbon disulfide anion	²A₁	C_2v
602	TiO₂	Titanium dioxide	¹A₁	C_2v
603	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
604	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
605	OCSe	Carbonyl selenide	¹Σ	C_∞v
606	SCSe	Carbon sulfide selenide
607	CSe₂	Carbon diselenide	¹A₁	D_∞h
608	NO₂	Nitrogen dioxide	²A₁	C_2v
609	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
610	NSO	sulfinyl amidogen
611	SNO	Nitrogen oxide sulfide
612	O₃	Ozone	¹A₁	C_s
613	SO₂	Sulfur dioxide	¹A₁	C_2v
614	SSO	Disulfur monoxide	¹A^'	C_s
615	S₃	Sulfur trimer	¹A₁	C_2v
616	S₃	Sulfur trimer
617	S₃⁺	Sulfur trimer cation	²B₂	C_2v
618	SeO₂	Selenium dioxide	¹A₁	C_2v
619	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
620	HCCO	ketenyl radical	²Π	C_∞v
621	HCCO	ketenyl radical	²A^"	C_s
622	HCNO	fulminic acid	¹Σ	C_∞v
623	HCNO	fulminic acid	¹A^'	C_s
624	HNCS	Isothiocyanic acid
625	HSCN	thiocyanic acid	¹A^'	C_s
626	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
627	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
628	HOCO	Hydrocarboxyl radical	¹A^'	cis
629	HOCO	Hydrocarboxyl radical	¹A^'	trans
630	O₃H⁺	protonated ozone	¹A^'	C_s
631	O₃H⁺	protonated ozone
632	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
633	C₂H₂O	Oxirene	¹A₁	C_2v
634	CH₂CO	Ketene	¹A₁	C_2v
635	CH₂CS	Thioketene
636	Be(OH)₂	Beryllium hydroxide
637	Be(OH)₂	Beryllium hydroxide
638	NH₂NO	Nitrosamide	¹A	C₁
639	CH₂O₂	Dioxirane	¹A₁	C_2v
640	H₂COO	Dioxymethyl radical	²A^'	C_s
641	H₂COO⁺	dioxymethyl cation	²A^'	C_s
642	HCOOH	Formic acid	¹A^'	C_s
643	HCOOH	Formic acid
644	HSSSH	trisulfane	¹A^'	C_s
645	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
646	BH₃CO	Borane carbonyl	¹A₁	C_3v
647	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
648	CH₂COH⁺	ketene, protonated
649	CH₂NOH	formaldoxime	¹A^'	C_s
650	CH₃NO	nitrosomethane	¹A^'	C_s
651	CHONH₂	formamide	¹A^'	Planar
652	CHONH₂	formamide	¹A	Non-Planar
653	CNOH₃	1,2-oxaziridine	¹A	C₁
654	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
655	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
656	CHSNH₂	thioformamide
657	NHCHSH	Methanimidothioic acid
658	C₂H₄O	Ethylene oxide	¹A₁	C_2v
659	C₂H₄O⁺	ethylene oxide cation
660	CH₃CHO	Acetaldehyde	¹A^'	C_s
661	CH₃CHO⁺	acetaldehyde cation
662	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
663	C₂H₄S	Thiirane	¹A₁	C_2v
664	CH₂CHSH	Ethenethiol
665	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
666	NH₂CHOH⁺	Formamide, O-protonated
667	CH₃SSH	Hydrogen methyl disulfide
668	HSCH₂SH	Methanedithiol
669	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
670	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
671	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
672	NH₂CH₂OH	aminomethanol
673	CH₃CH₂OH	Ethanol	¹A^'	C_s
674	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
675	CH₃CH₂SH	ethanethiol	¹A^'	C_s
676	CH₃CH₂SH	ethanethiol	¹A	C₁
677	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
678	CH₃SCH₃⁺	dimethyl sulfide cation
679	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
680	CuF₂	Copper difluoride	²Π_g	D_∞h
681	CNF	iso cyanogen fluoride	¹Σ	C_∞v
682	FCN	Cyanogen fluoride	¹Σ	C_∞v
683	ClCN	chlorocyanogen	¹Σ	C_∞v
684	BrCN	Cyanogen bromide	¹Σ	C_∞v
685	FBO	Boron monofluoride monoxide
686	BeBr₂	Beryllium bromide
687	CaBr₂	Calcium dibromide
688	FCO	Carbonyl fluoride	²A^'	C_s
689	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
690	ClCO	carbonyl monochloride	²A^'	C_s
691	BF₂	Boron difluoride radical	²A₁	C_2v
692	FNO	Nitrosyl fluoride	¹A^'	C_s
693	ClNO	Nitrosyl chloride	¹A^'	C_s
694	FNS	Thionitrosyl fluoride	¹A^'	C_s
695	FSN	Thiazyl fluoride	¹A^'	C_s
696	OPCl	Phosphorus oxychloride
697	CF₂	Difluoromethylene	¹A₁	D_∞h
698	CFCl	chlorofluoromethylene	¹A^'	C_s
699	SiF₂	Silicon difluoride	¹A₁	C_2v
700	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
701	GeF₂	Germanium difluoride	¹A₁	C_2v
702	GeCl₂	Germanium dichloride	¹A₁	C_2v
703	CBr₂	dibromomethylene	¹A₁	C_2v
704	CBr₂	dibromomethylene	³B₁	C_2v
705	FOO⁺	Fluorine dioxide cation
706	OClO	Chlorine dioxide	²B₁	D_∞h
707	OClO^-	Chlorine dioxide anion	¹A^'	C_s
708	ClSO	Sulfur chloride oxide	²A^"	C_s
709	BrOO	Bromine dioxide
710	OBrO	Bromine dioxide radical	²B₁	C_2v
711	PF₂	Phosphorus difluoride
712	PF₂⁺	Phosphorus difluoride cation
713	FClO	chlorosyl fluoride	¹A^'	C_s
714	F₂O	Difluorine monoxide	¹A₁	C_2v
715	ClOF	Chlorine hypofluorite	¹A^'	C_s
716	SF₂	sulfur difluoride	¹A₁	C_2v
717	SCl₂	Sulfur dichloride	¹A₁	C_2v
718	SeF₂	Selenium difluoride
719	SeCl₂	Selenium Dichloride
720	SBr₂	Sulfur dibromide
721	SeBr₂	Selenium dibromide
722	Br₃^-	tribromide anion
723	SFCl	Sulfur chloride fluoride
724	HCCF	Fluoroacetylene	¹Σ	C_∞v
725	HCCCl	Chloroacetylene	¹Σ	C_∞v
726	HCCBr	bromoacetylene	¹Σ	C_∞v
727	HFCO	formyl fluoride	¹A^'	C_s
728	HFCO⁺	formyl fluoride cation	²A^'	C_s
729	CHCl₂	dichloromethyl radical	²B₁	C_2v
730	CHCl₂	dichloromethyl radical	²A^'	C_s
731	CHF₂	difluoromethyl radical	²A	C_s
732	CHF₂⁺	difluoromethyl cation
733	CHFCl	Chlorofluoromethyl radical
734	CHFCl⁺	Chlorofluoromethyl cation
735	CHCl₂⁺	dichloromethyl cation
736	CHBr₂	dibromomethyl radical
737	NHF₂	difluoramine
738	NHCl₂	dichloroamine
739	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
740	CH₂FCl	fluorochloromethane	¹A^'	C_s
741	SiH₂F₂	difluorosilane
742	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
743	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
744	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
745	CH₂Br₂	dibromomethane	¹A₁	C_2v
746	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
747	CH₃MgBr	Methyl Magnesium Bromide
748	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
749	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
750	C₂H₃Br	vinyl bromide	¹A^'	C_s
751	CH₂FOH	fluoromethanol
752	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
753	CHClCH₃	1-chloroethyl radical	²A	C₁
754	C₂H₅F	fluoroethane	¹A^'	C_s
755	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
756	C₂H₅Br	Ethyl bromide	¹A^'	C_s
757	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
758	C₄	Carbon tetramer	³Σ_g	D_∞h
759	C₄	Carbon tetramer
760	C₄H₂	Diacetylene	¹Σ_g	D_∞h
761	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
762	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
763	C₄H₄	Tetrahedrane
764	C₄H₆	1-Methylcyclopropene	¹A	C₁
765	C₄H₆	Cyclobutene	¹A₁	C_2v
766	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
767	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
768	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
769	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
770	C₄H₈	methylcyclopropane	¹A^'	C_s
771	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
772	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
773	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
774	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
775	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
776	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
777	Li₃N	trilithium nitride	¹A^'	D_3h
778	Li₃N	trilithium nitride	¹A₁	C_3v
779	C₂N₂	Cyanogen	¹Σ_g	D_∞h
780	As₄	Arsenic tetramer	¹A₁	T_d
781	HCCCN	Cyanoacetylene	¹Σ	C_∞v
782	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
783	H₂CNCN	cyanamide, methylene
784	HNCCNH	Ethenediimine
785	C₃H₃N	acrylonitrile	¹A^'	C_s
786	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
787	CH₃N₃	methyl azide	¹A^'	C_s
788	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
789	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
790	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
791	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
792	C₂H₅CN	ethyl cyanide	¹A^'	C_s
793	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
794	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
795	H₂NCHCHNH₂	diaminoethylene
796	C₃H₇N	Cyclopropylamine	¹A^'	C₁
797	CH₇N₃	triaminomethane
798	C₄H₈	cyclobutane	¹A₁	D_2d
799	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
800	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
801	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
802	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
803	N(SiH₃)₃	trisilylamine
804	(CH₃)₃NH⁺	protonated trimethyl amine
805	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
806	K₂O₂	dipotassium dioxide
807	C₃O	Tricarbon monoxide	¹Σ	C_∞v
808	ONNO	NO dimer	¹A_g	trans C2H
809	ONNO	NO dimer	¹A₁	cis C2V
810	S₂N₂	Disulfur dinitride	¹A_G	D_2h
811	CS₃^--	Carbonotrithioate
812	NO₃^-	nitrate anion	¹A₁^'	D_3h
813	SO₃	Sulfur trioxide	¹A₁^'	D_3h
814	SO₃^--	Sulfate dianion
815	S₄	Sulfur tetramer
816	S₄	Sulfur tetramer
817	S₄	Sulfur tetramer
818	HNO₃	Nitric acid	¹A^'	C_s
819	NH₂NO₂	nitramide	¹A^'	C_s
820	C₃H₂O	Propadienal
821	C₃H₂O	Propadienal
822	C₂H₂O₂	Ethanedial	¹A_g	C_2h
823	H₂SO₃	Sulfurous acid	¹A^'	C_s
824	C₂H₃NO	Nitrosoethylene
825	CH₃NCO	methylisocyante
826	HOCH₂CN	cyanomethanol
827	CH₃NO₂	Methane, nitro-	¹A^'	C_s
828	CH₃ONO	Methyl nitrite	¹A^'	C₁
829	NH₂COOH	Carbamic acid	¹A^'	C_s
830	NH₂COOH	Carbamic acid	¹A	C₁
831	H₃AlO₃	Aluminum hydroxide
832	C₃H₄O	Cyclopropanone	¹A₁	C_2v
833	CH₂CHCHO	Acrolein	¹A^'	C_s
834	CH₂CHCHO	Acrolein
835	NH₂CONH₂	Urea	¹A	C₂
836	NH₂CONH₂	Urea	¹A₁	C_2v
837	CH₃COOH	Acetic acid	¹A^'	C_s
838	CH₃OCHO	methyl formate	¹A^'	C_s
839	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
840	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
841	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
842	CH₃COCH₂	Acetonyl radical	²A^"	C_s
843	CH₂C(OH)NH₂	1-amino vinyl alchohol
844	CH₃C(OH)=NH	Ethaninidic acid
845	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
846	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
847	CH₃CONH₂	Acetamide	¹A^'	C₁
848	HCONHCH₃	N-methylformamide	¹A^'	CS cis
849	HCONHCH₃	N-methylformamide	¹A^'	CS trans
850	CH₃CSNH₂	Ethanethioamide
851	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
852	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
853	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
854	C₃H₅OH	Cyclopropanol	¹A	C₁
855	C₃H₆O	2-Propen-1-ol	¹A	C₁
856	C₃H₆O	Acetone enol	¹A^'	C_s
857	C₃H₆O	Oxetane	¹A₁	C_2v
858	C₃H₆O	Oxetane	¹A^'	C_s
859	C₃H₆O	Propylene oxide	¹A	C₁
860	CH₃CH₂CHO	Propanal	¹A^'	C_s
861	CH₃COCH₃	Acetone	¹A₁	C_2v
862	C₃H₆S	Thietane	¹A^'	C_s
863	C₃H₆S	Thiirane, methyl-	¹A	C₁
864	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
865	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
866	C₃H₇OH	1-Propanol	¹A^'	C_s
867	C₃H₇OH	1-Propanol
868	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
869	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
870	Li₂F₂	Lithium fluoride dimer
871	FNO₂	Nitryl fluoride	¹A₁	C_2v
872	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
873	ClNO₂	Nitryl chloride	¹A₁	C_2v
874	ClONO	chlorine nitrite	¹A^'	CS cis
875	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
876	CF₂O	Carbonic difluoride	¹A₁	C_2v
877	CF₂O⁺	Carbonic difluoride cation
878	CCl₂O	Phosgene	¹A₁	C_2v
879	BF₃⁺	boron trifluoride cation	²B₂	C_2v
880	BF₃⁺	boron trifluoride cation
881	BClF₂	Chlorodifluoroborane
882	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
883	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
884	BCl₃⁺	Boron Trichloride cation
885	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
886	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
887	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
888	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
889	CF₂Cl	difluorochloromethyl radical
890	SiF₃	Silicon trifluoride radical	²A₁	C_3v
891	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
892	CFCl₂	dichlorofluoromethyl radical
893	CBr₃	tribromomethyl radical
894	FOOF	Perfluoroperoxide	¹A	C₂
895	ClO₂F	Chloryl fluoride	¹A^'	C_s
896	ClOOCl	Dichlorine dioxide	¹A	C₂
897	SOCl₂	thionyl chloride	¹A^'	C_s
898	SSCl₂	Thiothionyl chloride
899	NF₃	Nitrogen trifluoride	¹A₁	C_3v
900	PF₃	Phosphorus trifluoride	¹A₁	C_3v
901	NCl₃	nitrogen trichloride	¹A₁	C_3v
902	AsF₃	Arsenic trifluoride	¹A₁	C_3v
903	PCl₃	Phosphorus trichloride	¹A₁	C_3v
904	AsCl₃	Arsenous trichloride	¹A₁	C_3v
905	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
906	PBr₃	Phosphorus tribromide	¹A₁	C_3v
907	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
908	ClF₃	Chlorine trifluoride	¹A₁	C_2v
909	HClO₃	Chloric Acid	¹A^'	C_s
910	HClO₃	Chloric Acid	¹A	C₁
911	CHF₃	Methane, trifluoro-	¹A₁	C_3v
912	SiHF₃	trifluorosilane
913	CHFCl₂	fluorodichloromethane	¹A^'	C_s
914	CHCl₃	Chloroform	¹A₁	C_3v
915	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
916	SiHCl₃	Trichlorosilane	¹A₁	C_3v
917	CHFClBr	fluorochlorobromomethane	¹A	C₁
918	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
919	CHBr₂F	dibromofluoromethane
920	CHBr₃	bromoform	¹A₁	C_3v
921	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
922	AsF₃H⁺	Arsenic trifluoride, protonated
923	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
924	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
925	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
926	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
927	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
928	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
929	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
930	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
931	CH₃COF	Acetyl fluoride	¹A^'	NULL
932	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
933	CH₃COCl	Acetyl Chloride	¹A^'	C_s
934	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
935	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
936	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
937	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
938	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
939	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
940	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
941	CH₂BrCH₂Cl	1-bromo-2-chloroethane
942	CH₂BrCH₂Cl	1-bromo-2-chloroethane
943	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
944	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
945	CH₂CHCH₂F	Allyl Fluoride
946	CH₂CHCH₂F	Allyl Fluoride
947	CH₃CHCHF	trans-1-Fluoro-1-propene
948	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
949	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
950	CH₂FCH₂OH	2-fluoroethanol
951	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
952	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
953	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
954	CH₂FCH₂CH₃	1-Fluoropropane
955	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
956	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
957	B₅H₉	pentaborane9
958	C₅H₄	pentatetraene
959	C₅H₆	Propellane	¹A₁	D_3h
960	C₅H₈	Bicyclo[1.1.1]pentane
961	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
962	CH₂N₄	1H-Tetrazole	¹A^'	C_s
963	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
964	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
965	C₄H₄N	pyrrolide radical	²A₂	C_2v
966	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
967	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
968	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
969	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
970	C₄H₅N	Pyrrole	¹A₁	C_2v
971	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
972	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
973	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
974	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
975	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
976	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
977	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
978	B₂O₃	diboron trioxide
979	B₂O₃	diboron trioxide
980	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
981	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
982	HOONO₂	peroxy nitric acid	¹A	C₁
983	HSO₄^-	bisulfate anion	¹A^'	C_s
984	CHOOCHO	diformyl ether
985	C₃H₃NO	Isoxazole	¹A^'	C_s
986	C₃H₃NO	Oxazole	¹A^'	C_s
987	C₃H₃NS	Thiazole
988	C₄H₄O	Furan	¹A₁	C₂
989	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
990	C₄H₄Se	selenophene
991	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
992	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
993	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
994	CH₂CHSCHCH₂	Divinyl sulfide
995	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
996	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
997	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
998	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
999	C₄H₁₀O	1-Butanol	¹A^'	C_s
1000	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1001	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1002	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1003	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1004	C₄H₉SH	1-Butanethiol
1005	BrONO₂	Bromine nitrate	¹A^'	C_s
1006	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1007	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1008	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1009	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1010	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1011	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1012	CCl₄	Carbon tetrachloride	¹A₁	T_d
1013	CBrCl₂F	bromodichlorofluoromethane
1014	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1015	CBr₂ClF	dibromochlorofluoromethane
1016	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1017	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1018	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1019	CBr₄	Carbon tetrabromide	¹A₁	T_d
1020	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1021	GeBr₄	Germanium tetrabromide
1022	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1023	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1024	SeF₄	Selenium tetrafluoride
1025	SCl₄	Sulfur tetrachloride
1026	CH₂ClCCCl	1,3-dichloropropyne
1027	CHCl₂CCH	3,3-dichloropropyne
1028	CHCl₂CHO	dichloroacetaldehyde
1029	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1030	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1031	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1032	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1033	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1034	CH₂FCH₂CH₂F	1,3-difluoropropane
1035	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1036	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1037	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1038	C₂H₂N₂O	Furazan
1039	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1040	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1041	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1042	C₆H₆	Prismane
1043	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1044	C₆H₆	Benzene	¹A_1g	D_6h
1045	C₆H₆	Benzvalene	¹A₁	C_2v
1046	C₆H₆	Dewar Benzene
1047	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1048	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1049	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1050	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1051	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1052	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1053	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1054	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1055	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1056	C₆H₁₂	hex-1-ene	¹A^'	C_s
1057	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1058	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1059	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1060	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1061	C₃H₂O₃	vinylene carbonate
1062	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1063	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1064	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1065	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1066	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1067	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1068	C₅H₆O	2H-Pyran
1069	C₅H₆O	Pentadienal
1070	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1071	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1072	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1073	C₅H₈O	Cyclopentanone	¹A	C₂
1074	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1075	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1076	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1077	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1078	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1079	C₄F₂	difluorobutadiyne
1080	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1081	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1082	C₂ClF₃	Ethene, chlorotrifluoro-
1083	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1084	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1085	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1086	C₂Br₄	tetrabromoethene
1087	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1088	SiF₅^-	silicon pentafluoride anion
1089	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1090	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1091	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1092	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1093	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1094	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1095	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1096	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1097	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1098	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1099	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1100	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1101	C₄H₈O₂	Butanoic acid	¹A	C₁
1102	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1103	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1104	C₇H₁₂	Norbornane	¹A₁	C_2v
1105	CH(CN)₃	tricyanomethane
1106	HN=C=C(CN)₂	Dicyanoketenimine
1107	C₅H₄O₂	furfural	¹A^'	OCCO cis
1108	C₅H₄O₂	furfural	¹A^'	OCCO trans
1109	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1110	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1111	C₅H₈O₂	Acetylacetone	¹A	C₂
1112	C₇H₁₀	Norbornene
1113	C₆H₁₂O	Oxepane
1114	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1115	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1116	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1117	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1118	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1119	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1120	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1121	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1122	C₈H₆	Calicene	¹A₁	C_2v
1123	C₈H₈	cubane	¹A_1G	O_h
1124	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1125	C₈H₁₆	cyclooctane	¹A₁	D_4d
1126	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1127	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1128	S₄N₄	Tetrasulfur tetranitride
1129	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1130	C₅H₉NO₂	Proline	¹A	C₁
1131	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1132	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1133	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1134	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1135	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1136	C₆H₄Cl₂	1,4-dichlorobenzene
1137	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1138	C₉H₂₀	Nonane	¹A₁	C_2v
1139	C(CN)₄	tetracyanomethane	¹A₁	T_d
1140	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1141	C₃F₆	hexafluoropropene
1142	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1143	C₈H₁₈O	1-Octanol
1144	C₁₀H₈	Azulene	¹A₁	C_2v
1145	C₁₀H₈	naphthalene	¹A_g	D_2h
1146	C₁₀H₁₀	bullvalene
1147	C₁₀H₂₂	Decane	¹A_G	C_2h
1148	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1149	C₁₂H₈	biphenylene	¹A_g	D_2h
1150	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1151	S₂F₁₀	disulphur decafluoride
1152	C₁₃H₁₀	Fluorene
1153	C₁₄H₁₄	Bibenzyl	¹A	C₂
1154	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1155	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1156	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1157	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1158	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH^-	lithium hydride anion	lih-
20	NaH	sodium hydride	nah
21	NaH^-	sodium hydride anion	nah-
22	NaH⁺	sodium hydride cation	nah+
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Be⁺	Beryllium atom cation	be+
27	Mg^-	Magnesium atom anion	mg-
28	Mg⁺	Magnesium atom cation	mg+
29	Ca	Calcium atom	ca
30	Ca^-	Calcium atom anion	ca-
31	Ca⁺	Calcium atom cation	ca+
32	Zn	Zinc atom	zn
33	Zn^-	Zinc atom anion	zn-
34	Zn⁺	Zinc atom cation	zn+
35	BeH^-	berylium monohydride anion	beh-
36	BeH⁺	beryllium monohydride cation	beh+
37	MgH^-	magnesium monohydride anion	mgh-
38	MgH⁺	magnesium monohydride cation	mgh+
39	CaH	Calcium monohydride	cah
40	CaH⁺	Calcium monohydride cation	cah+
41	ZnH	Zinc monohydride	znh
42	BeH₂	beryllium dihydride	beh2
43	CaH₂	Calcium Hydride	cah2
44	ZnH₂	Zinc hydride	znh2
45	B^-	Boron atom anion	b-
46	B⁺	Boron atom cation	b+
47	BH^-	boron monohydride anion	bh-
48	BH⁺	boron monohydride cation	bh+
49	AlH	aluminum monohydride	alh
50	AlH^-	aluminum monohydride anion	alh-
51	AlH⁺	aluminum monohydride cation	alh+
52	BH₂	boron dihydride	bh2
53	BH₂^-	boron dihydride anion	bh2-
54	BH₂⁺	Boron dihydride cation	bh2+
55	AlH₂	aluminum dihydride	alh2
56	AlH₂^-	aluminum dihydride anion	alh2-
57	AlH₂⁺	aluminum dihydride cation	alh2+
58	BH₃	boron trihydride	bh3
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃⁺	aluminum trihydride cation	alh3+
61	GaH₃	Gallium trihydride	gah3
62	AlH₄^-	Aluminum tetrahydride anion	alh4-
63	C^-	Carbon atom anion	c-
64	C⁺	Carbon atom cation	c+
65	Si⁺	Silicon atom cation	si+
66	Ti	Titanium atom	ti
67	Ti^-	Titanium atom anion	ti-
68	Ti⁺	Titanium atom cation	ti+
69	Sn	Tin atom	sn
70	Sn⁺	Tin cation	sn+
71	CH^-	methylidyne anion	ch-
72	CH⁺	Methylidyne cation	ch+
73	SiH^-	silicon monohydride anion	sih-
74	SiH₂	silicon dihydride	sih2
75	SiH₂^-	silicon dihydride anion	sih2-
76	SiH₂⁺	silicon dihydride cation	sih2+
77	GeH₂^-	germylene anion	geh2-
78	SiH₃^-	Silyl anion	sih3-
79	CD₄	methane-d4	cd4
80	CH₂D₂	methane-d2	ch2d2
81	CH₃D	methane-d	ch3d
82	CH₄⁺	Methane cation	ch4+
83	CHD₃	methane-d3	chd3
84	SiH₄⁺	Silane cation	sih4+
85	SnH₄	Stannane	snh4
86	N^-	Nitrogen atom anion	n-
87	N⁺	Nitrogen atom cation	n+
88	P^-	Phosphorus atom anion	p-
89	P⁺	Phosphorus atom cation	p+
90	Sb	Antimony atom	sb
91	NH	Imidogen	nh
92	NH^-	Imidogen anion	nh-
93	NH⁺	imidogen cation	nh+
94	PH^-	phosphorus monohydride anion	ph-
95	PH⁺	phosphorus monohydride cation	ph+
96	AsH⁺	Arsenic monohydride cation	ash+
97	SbH	Antimony monohydride	sbh
98	ND₂	Amidogen-d2	nd2
99	NH₂^-	amino anion	nh2-
100	PH₂	Phosphino radical	ph2
101	PH₂^-	Phosphino anion	ph2-
102	PH₂⁺	Phosphino cation	ph2+
103	AsH₂	Arsenic dihydride	ash2
104	AsH₂⁺	Arsenic dihydride cation	ash2+
105	ND₃	Ammonia-d3	nd3
106	SbH₃	Stibine	sbh3
107	O^-	Oxygen atom anion	o-
108	O⁺	Oxygen atom cation	o+
109	Cr	Chromium atom	cr
110	Te	Tellurium atom	te
111	Te⁺	Tellurium atom cation	te+
112	DO	Hydroxyl-d	od
113	TeH	Telluryl radical	teh
114	D₂S	Hydrogen sulfide-d2	d2s
115	H₂S^-	Hydrogen sulfide anion	h2s-
116	H₂Te	Hydrogen Telluride	h2te
117	Mn	Manganese atom	mn
118	I	Iodine atom	iodine
119	I^-	Iodine atom anion	iodine-
120	I⁺	Iodine atom cation	iodine+
121	DF	Hydrofluoric acid-d	df
122	DCl	Hydrochloric acid-d	dcl
123	HI	Hydrogen iodide	hi
124	HI⁺	Hydrogen iodide cation	hi+
125	H₂F⁺	dihydrogen fluoride cation	h2f+
126	H₂I⁺	Iodonium	h2i+
127	Ne^-	Neon atom anion	ne-
128	Ne⁺	Neon atom cation	ne+
129	Ar	Argon atom	ar
130	Ar^-	Argon atom anion	ar-
131	Ar⁺	Argon atom cation	ar+
132	Fe	Iron atom	fe
133	Xe	Xenon atom	xe
134	NeH⁺	neon hydrogen cation	neh+
135	XeH⁺	Xenon, protonated	xeh+
136	Co	Cobalt atom	cobalt
137	Ni	Nickel atom	ni
138	Li₂	Lithium diatomic	li2
139	Li₂^-	lithium diatomic anion	li2-
140	Li₂⁺	lithium diatomic cation	li2+
141	NaLi^-	lithium sodium anion	lina-
142	NaLi⁺	lithium sodium cation	lina+
143	LiK	Lithium Potassium	lik
144	NaK	Sodium Potassium	nak
145	K₂	Potassium diatomic	k2
146	Cu₂	Copper diatomic	cu2
147	LiBe	Lithium Beryllium	libe
148	LiMg	Lithium magnesium	limg
149	NaBe	Sodium Beryllium	nabe
150	NaMg	Sodium Magnesium	namg
151	Be₂^-	Beryllium diatomic anion	be2-
152	Be₂⁺	Beryllium diatomic cation	be2+
153	Mg₂	Magnesium diatomic	mg2
154	Mg₂^-	magnesium diatomic anion	mg2-
155	Mg₂⁺	magnesium diatomic cation	mg2+
156	Ca₂	Calcium diatomic	ca2
157	B₂^-	Boron diatomic anion	b2-
158	Al₂	Aluminum diatomic	al2
159	Al₂^-	aluminum diatomic anion	al2-
160	Al₂⁺	aluminum diatomic cation	al2+
161	LiBH₄	Lithium borohydride	libh4
162	LiC	Lithium Carbide	lic
163	BC	boron monocarbide	bc
164	BC^-	boron monocarbide anion	bc-
165	BC⁺	boron monocarbide cation	bc+
166	C₂^-	carbon diatomic anion	c2-
167	SiC^-	silicon monocarbide anion	sic-
168	SiC⁺	silicon monocarbide cation	sic+
169	Si₂	Silicon diatomic	si2
170	Si₂^-	silcon diatomic anion	si2-
171	Si₂⁺	silcon diatomic cation	si2+
172	Ge₂	Germanium diatomic	ge2
173	C₂H⁺	Ethynyl cation	c2h+
174	ZnCH₂	Zinc methylene	znch2
175	CCH₂	vinylidene	vinylidene
176	CuCH₃	monomethyl copper	cuch3
177	ZnCH₃	Zinc monomethyl	znch3
178	CH₃CH	methylmethylene	ch3ch
179	CH₂SiH₂	silaethylene	ch2sih2
180	C₂H₅⁺	Ethyl cation	c2h5+
181	CH₃SiH₃	methyl silane	ch3sih3
182	C₂H₇⁺	Ethane, protonated	c2h7+
183	LiN⁺	Lithium Nitride cation	lin+
184	BeN	Beryllium mononitride	ben
185	BeN^-	Beryllium mononitride anion	ben-
186	BN^-	boron nitride anion	bn-
187	AlN^-	aluminum mononitride anion	aln-
188	AlN⁺	aluminum mononitride cation	aln+
189	GaN	Gallium mononitride	gan
190	BN⁺	boron nitride cation	bn+
191	AlN	Aluminum nitride	aln
192	CN⁺	Cyano cation	cn+
193	CP	Carbon monophosphide	cp
194	CP^-	carbon monophosphide anion	cp-
195	CP⁺	carbon monophosphide cation	cp+
196	SiN	Silicon nitride	sin
197	SiN^-	silicon mononitride anion	sin-
198	SiN⁺	silicon mononitride cation	sin+
199	SiP^-	Silicon monophosphide anion	sip-
200	SiP⁺	Silicon monophosphide cation	sip+
201	TiN	Titanium mononitride	tin
202	PN^-	phosphorus nitride anion	pn-
203	PN⁺	phosphorus nitride cation	pn+
204	P₂^-	phosphorus diatomic anion	p2-
205	P₂⁺	phosphorus diatomic cation	p2+
206	AsN	Arsenic mononitride	asn
207	AsP	Arsenic monophosphide	asp
208	SbN	Antimony nitride	sbn
209	As₂	Arsenic diatomic	as2
210	HNB	hydrogen nitrogen boron	hnb
211	HCN^-	Hydrogen cyanide anion	hcn-
212	NNH	Dinitrogen monohydride	nnh
213	HPO	Hydrogen phosphorus oxide	hpo
214	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
215	CNH₂	Aminomethylidyne radical	cnh2
216	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
217	H₂CN	Dihydrogen cyanide radical	h2cn
218	H₂CN⁺	hydrocyanonium cation	h2cn+
219	HCNH	methyleneazane	hcnh
220	HCNH⁺	N-protonated HCN	hcnh+
221	P₂H₄	Diphosphine	p2h4
222	CH₃NH₃⁺	protonated methylamine	ch3nh3+
223	LiO^-	lithium oxide anion	lio-
224	LiO⁺	lithium oxide cation	lio+
225	NaO^-	sodium oxide anion	nao-
226	NaO⁺	sodium oxide cation	nao+
227	CuO	Copper Monoxide	cuo
228	BeO	beryllium oxide	beo
229	BeO^-	Beryllium monoxide anion	beo-
230	BeO⁺	Beryllium monoxide cation	beo+
231	BeS	beryllium sulfide	bes
232	MgO	magnesium oxide	mgo
233	MgO^-	magnesium oxide anion	mgo-
234	MgO⁺	magnesium oxide cation	mgo+
235	MgS	magnesium sulfide	mgs
236	MgS^-	magnesium sulfide anion	mgs-
237	MgS⁺	magnesium sulfide cation	mgs+
238	ZnO	zinc monoxide	zno
239	ZnS	Zinc sulfide	zns
240	BeS^-	Beryllium monosulfide anion	bes-
241	BeS⁺	Beryllium monosulfide cation	bes+
242	BO^-	boron monoxide anion	bo-
243	AlO	Aluminum monoxide	alo
244	AlO^-	Aluminum monoxide anion	alo-
245	AlO⁺	aluminum monoxide cation	alo+
246	BS	boron sulfide	bs
247	BS^-	boron monosulfide anion	bs-
248	BS⁺	boron monosulfide cation	bs+
249	AlS	Aluminum sulfide	als
250	AlS^-	aluminum monosulfide anion	als-
251	AlS⁺	aluminum monosulfide cation	als+
252	BO⁺	boron monoxide cation	bo+
253	CS^-	carbon monosulfide anion	cs-
254	CS⁺	carbon monosulfide cation	cs+
255	SiO^-	silicon monoxide anion	sio-
256	SiO⁺	silicon monoxide cation	sio+
257	SiS^-	silicon monosulfide anion	sis-
258	SiS⁺	silicon monosulfide cation	sis+
259	CSe^-	Carbon monoselenide anion	cse-
260	CSe⁺	Carbon monoselenide cation	cse+
261	NS^-	nitrogen sulfide anion	ns-
262	NS⁺	nitrogen sulfide cation	ns+
263	PO^-	phosphorus monoxide anion	po-
264	PO⁺	phosphorus monoxide cation	po+
265	PS^-	phosphorus monosulfide anion	ps-
266	PS⁺	phosphorus monosulfide cation	ps+
267	AsO	Arsenic monoxide	aso
268	SO^-	sulfur monoxide anion	so-
269	S₂^-	sulfur diatomic anion	s2-
270	S₂⁺	sulfur diatomic cation	s2+
271	SeO^-	selenium monoxide anion	seo-
272	SeO⁺	selenium monoxide cation	seo+
273	SeS	Selenium monosulfide	ses
274	SeS^-	selenium monosulfide anion	ses-
275	SeS⁺	selenium monosulfide cation	ses+
276	TeO	Tellurium monoxide	teo
277	Se₂^-	selenium diatomic anion	se2-
278	Se₂⁺	selenium diatomic cation	se2+
279	Te₂	Tellurium diatomic	te2
280	NaOH	sodium hydroxide	naoh
281	MgOH	magnesium hydroxide	mgoh
282	CaOH	Calcium monohydroxide	caoh
283	HCS	Thioformyl radical	hcs
284	HCS^-	Thioformyl anion	hcs-
285	HCS⁺	Thioformyl cation	hcs+
286	HNO^-	Nitrosyl hydride anion	hno-
287	HNS	Sulfur imide	hns
288	HNS^-	Sulfur imide anion	hns-
289	HO₂^-	Hydroperoxy anion	ho2-
290	HS₂	Thiosulfeno radical	hs2
291	HOCH	hydroxycarbene	hoch
292	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
293	CH₃O	Methoxy radical	ch3o
294	CH₃S	thiomethoxy	ch3s
295	NH₃O	Ammonia Oxide	nh3o
296	H₂POH	Phosphinous acid	h2poh
297	H₃PO	Phosphine oxide	h3po
298	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
299	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
300	H₂ONH₃	Water Ammonia Dimer	h2onh3
301	LiCl^-	lithium chloride anion	licl-
302	LiCl⁺	lithium chloride cation	licl+
303	NaF^-	sodium fluoride anion	naf-
304	KF	Potassium Fluoride	kf
305	NaCl^-	sodium chloride anion	nacl-
306	NaCl⁺	sodium chloride cation	nacl+
307	KCl	Potassium Chloride	kcl
308	CuF	Copper monofluoride	cuf
309	LiBr^-	lithium bromide anion	libr-
310	LiBr⁺	lithium bromide cation	libr+
311	CuCl	Copper monochloride	cucl
312	NaBr	Sodium Bromide	nabr
313	NaBr^-	sodium bromide anion	nabr-
314	NaBr⁺	sodium bromide cation	nabr+
315	KBr	Potassium Bromide	kbr
316	LiI	Lithium Iodide	lii
317	NaI	Sodium Iodide	nai
318	KI	Potassium Iodide	ki
319	LiF^-	lithium fluoride anion	lif-
320	BeF	Beryllium monofluoride	bef
321	BeF^-	Beryllium monofluoride anion	bef-
322	BeF⁺	Beryllium monofluoride cation	bef+
323	BeCl	beryllium monochloride	becl
324	MgF	Magnesium monofluoride	mgf
325	MgF^-	magnesium fluoride anion	mgf-
326	CaF	Calcium monofluoride	caf
327	MgCl	magnesium monochloride	mgcl
328	MgCl^-	magnesium monochloride anion	mgcl-
329	MgCl⁺	magnesium monochloride cation	mgcl+
330	CaCl	calcium monochloride	cacl
331	ZnF^-	Zinc monofluoride anion	znf-
332	ZnF⁺	Zinc monofluoride cation	znf+
333	ZnCl	Zinc monochloride	zncl
334	BeCl^-	beryllium monochloride anion	becl-
335	BeCl⁺	beryllium monochloride cation	becl+
336	BF^-	Boron monofluoride anion	bf-
337	BF⁺	Boron monofluoride cation	bf+
338	AlF^-	Aluminum monofluoride anion	alf-
339	AlF⁺	Aluminum monofluoride cation	alf+
340	BCl	boron monochloride	bcl
341	BCl^-	boron monochloride anion	bcl-
342	BCl⁺	boron monochloride cation	bcl+
343	AlCl^-	aluminum monochloride anion	alcl-
344	AlCl⁺	aluminum monochloride cation	alcl+
345	BBr	Boron monobromide	bbr
346	AlI	Aluminum monoiodide	ali
347	CF^-	carbon monofluoride anion	cf-
348	CF⁺	carbon monofluoride cation	cf+
349	CCl	carbon monochloride	ccl
350	CCl^-	carbon monochloride anion	ccl-
351	CCl⁺	carbon monochloride cation	ccl+
352	SiF^-	silicon monofluoride anion	sif-
353	SiCl^-	silicon monochloride anion	sicl-
354	SiCl⁺	silicon monochloride cation	sicl+
355	NF	nitrogen fluoride	nf
356	NF^-	nitrogen monofluorine anion	nf-
357	NF⁺	nitrogen monofluoirde cation	nf+
358	NCl^-	nitrogen monochloride anion	ncl-
359	NCl⁺	nitrogen monochloride cation	ncl+
360	PF	phosphorus monofluoride	pf
361	PF^-	phosphorus monofluoride anion	pf-
362	PF⁺	phosphorus monofluoride cation	pf+
363	PCl	phosphorus chloride	pcl
364	PCl^-	phosphorus monochloride anion	pcl-
365	PCl⁺	phosphorus monochloride cation	pcl+
366	NBr	nitrogen monobromide	nbr
367	SbF	Antimony monofluoride	sbf
368	SbCl	Antimony monochloride	sbcl
369	FO^-	flourine oxide anion	fo-
370	FO⁺	fluorine monoxide cation	fo+
371	ClO^-	chlorine monoxide anion	clo-
372	SF^-	sulfur monofluoride anion	sf-
373	SCl^-	sulfur monochloride anion	scl-
374	BrO^-	Bromine monoxide anion	bro-
375	IO	Iodine monoxide	io
376	ClF^-	clorine monofluoride anion	clf-
377	BrF^-	bromine fluoride anion	brf-
378	BrF⁺	bromine fluoride cation	brf+
379	BrCl^-	bromine chloride anion	brcl-
380	BrCl⁺	bromine chloride cation	brcl+
381	IF	Iodine monofluoride	if
382	ICl	Iodine monochloride	icl
383	IBr	Iodine monobromide	ibr
384	I₂	Iodine diatomic	i2
385	I₂⁺	Iodine diatomic cation	i2+
386	HCCl	Chloromethylene	hccl
387	CHBr	bromomethylene	chbr
388	DOCl	Hypochlorous acid-d	docl
389	HOBr⁺	Hypobromous acid cation	hobr+
390	HOI	Hypoiodous acid	hoi
391	FHF	Hydrogen difluoride	fhf
392	FHF^-	Hydrogen difluoride anion	fhf-
393	NH₂F	monofluoroamine	nh2f
394	H₂F₂	Hydrogen fluoride dimer	h2f2
395	CD₃Cl	methyl chloride d3	cd3cl
396	CH₃I	methyl iodide	ch3i
397	SiH₃I	Silyl Iodide	sih3i
398	Ne₂	Neon diatomic	ne2
399	C₃⁺	carbon trimer cation	c3+
400	C₃H₃	Propargyl radical	propargyl
401	C₃H₃^-	Propargyl anion	c3h3-
402	C₃H₃⁺	cyclopropenyl cation	cpr+
403	C₃H₃⁺	Propargyl cation	c3h3+
404	C₃H₅⁺	Allyl cation	allyl+
405	CH₃CHCH	1-propenyl radical	ch3chch
406	Zn(CH₃)₂	dimethyl zinc	dmz
407	CuCN	Copper cyanide	cucn
408	CN₂	3H-Diazirin-3-ylidene	cn2
409	NCN	Cyanoimidogen	ncn
410	N₃^-	azide anion	n3-
411	HCNN	diazomethyl radical	hcnn
412	CH₂N₂	diazirine	ch2n2
413	CH₂NN	diazomethane	ch2nn
414	CH₃CN⁺	Acetonitrile cation	ch3cn+
415	CH₃CHN	methylmethaniminyl radical	ch3chn
416	NHCHNH₂	aminomethanimine	cn2h4
417	C₂H₅N	Aziridine	c2h5n
418	CH₂CHNH₂	aminoethene	aminoethene
419	CH₂NCH₃	N-methylmethanimine	nmm
420	CH₃CHNH	ethanimine	ethanimine
421	NH₂BHNH₂	diaminoborane	nh2bhnh2
422	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
423	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
424	Li₂O⁺	dilithium oxide cation	li2o+
425	CNO^-	fulminate	cno-
426	NCO^-	cyanate	nco-
427	SCN	thiocyanato radical	scn
428	SCN^-	thiocyanide anion	scn-
429	BO₂	Boron dioxide	bo2
430	BO₂^-	Boron dioxide anion	bo2-
431	BO₂⁺	Boron dioxide cation	bo2+
432	N₂O⁺	Nitrous oxide cation	n2o+
433	NNS	Nitrogen sulfide	nns
434	PPO	Phosphorus oxide phosphide	ppo
435	CO₂^-	Carbon dioxide anion	co2-
436	OCS⁺	Carbonyl sulfide cation	cos+
437	SiO₂	silicon dioxide	sio2
438	CS₂⁺	Carbon disulfide cation	cs2+
439	GeS₂	Germanium disulfide	ges2
440	SCTe	Carbon sulfide Telluride	scte
441	NO₂^-	Nitrogen dioxide anion	no2-
442	PO₂	Phosphorus dioxide	po2
443	PO₂^-	Phosphorus dioxide anion	po2-
444	PO₂⁺	Phosphorus dioxide cation	po2+
445	AsO₂	Aresenic dioxide	aso2
446	O₃^-	Ozone anion	o3-
447	O₃⁺	Ozone cation	o3+
448	SO₂^-	Sulfur dioxide anion	so2-
449	SO₂⁺	Sulfur dioxide cation	so2+
450	S₃^-	Sulfur trimer anion	s3-
451	TeO₂	Tellurium Dioxide	teo2
452	CS₂H⁺	Carbon disulfide, protonated	cs2h+
453	HNCO	Isocyanic acid	hnco
454	HOCN	cyanic acid	hocn
455	HCO₂^-	formate anion	hco2-
456	HNNO	nitrosoazane	hnno
457	HCOO	formate neutral radical	hcoo
458	HOCO⁺	Hydrocarboxyl cation	hoco+
459	HNO₂	Nitrous acid	hno2
460	HNO₂⁺	nitrous acid cation	hno2+
461	CH₂CO⁺	Ketene cation	ch2co+
462	HCCOH	ethynol	hccoh
463	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
464	H₂O₃	Hydrogen trioxide	h2o3
465	NaOCH₃	Sodium methoxide	naoch3
466	CH₂CHO	Vinyloxy radical	ch2cho
467	CH₃CO	Acetyl radical	ch3co
468	CH₃CO^-	Acetyl anion	ch3co-
469	CH₃CO⁺	acetyl cation	ch3co+
470	CH₂OOH	CH2OOH radical	ch2ooh
471	CH₃OO	methylperoxy radical	ch3oo
472	CH₃OO^-	methylperoxy anion	ch3oo-
473	CH₃OO⁺	methylperoxy cation	ch3oo+
474	CH₂CHOH	ethenol	ch2choh
475	H₂CONH₂⁺	protonated formamide	h2conh2+
476	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
477	CH₂(OH)₂	methanediol	ch2o2h2
478	CH₃OOH	Methyl peroxide	ch3ooh
479	H₂OH₂CO	water formaldehyde dimer	h2oh2co
480	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
481	CH₃CH₂O	Ethoxy radical	ethoxy
482	CH₃OCH₂	methoxymethyl radical	ch3och2
483	CH₃OHH₂O	methanol water dimer	ch3ohh2o
484	H₂OCH₃OH	water methanol dimer	h2och3oh
485	ZnF₂	Zinc difluoride	znf2
486	ICN	Cyanogen iodide	icn
487	BeF₂	Beryllium fluoride	bef2
488	MgF₂	Magnesium fluoride	mgf2
489	BeCl₂	Beryllium chloride	becl2
490	MgCl₂	Magnesium dichloride	mgcl2
491	CaCl₂	Calcium Chloride	cacl2
492	ZnCl₂	Zinc dichloride	zncl2
493	CaF₂	Calcium difluoride	caf2
494	BrNO	Nitrosyl bromide	brno
495	INO	Nitrosyl iodide	ino
496	CF₂^-	Difluoromethylene anion	cf2-
497	CF₂⁺	Difluoromethylene cation	cf2+
498	CCl₂	dichloromethylene	ccl2
499	CCl₂^-	dichloromethylene anion	ccl2-
500	CCl₂⁺	dichloromethylene cation	ccl2+
501	SiCl₂	Dichlorosilylene	sicl2
502	FOO	Dioxygen monofluoride radical	foo
503	ClOO	chloroperoxy radical	cloo
504	ClOO⁺	chloroperoxy cation	cloo+
505	OClO⁺	Chlorine dioxide cation	oclo+
506	ClS₂	Sulfur chloride	cls2
507	NF₂	Difluoroamino radical	nf2
508	NF₂⁺	Difluoroamino cation	nf2+
509	SF₂^-	sulfur difluoride anion	sf2-
510	SF₂⁺	sulfur difluoride cation	sf2+
511	Cl₂O	Dichlorine monoxide	cl2o
512	BrOCl	Bromine hypochlorite	brocl
513	BrOBr	Bromine oxide	brobr
514	F₃^-	trifluoride anion	f3-
515	Cl₃^-	trichloride anion	cl3-
516	I₃^-	triiodide	i3-
517	HCCF⁺	fluoroacetylene cation	hccf+
518	COHCl	Formyl chloride	cohcl
519	COHBr	Formyl bromide	cohbr
520	BHF₂	Difluoroborane	bhf2
521	BHCl₂	Borane, dichloro-	bhcl2
522	HOClO	Chlorous acid	hoclo
523	CH₂FI	fluoroiodomethane	ch2fi
524	CH₂ClI	chloroiodomethane	ch2cli
525	CH₂BrI	bromoiodomethane	ch2bri
526	CH₂I₂	Diiodomethane	ch2i2
527	CH₂CHF⁺	fluoroethene cation	ch2chf+
528	C₂H₃I	Vinyl iodide	c2h3i
529	CH₃OCl	methyl hypochlorite	ch3ocl
530	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
531	C₂H₅I	Ethyl iodide	c2h5i
532	KrF₂	Krypton difluoride	krf2
533	XeF₂	Xenon difluoride	xef2
534	C₄⁺	Carbon tetramer cation	c4+
535	C₄H₄	cyclobutadiene	cbd
536	H₂CCCCH₂	Butatriene	h2cccch2
537	CH₂CHCHCH₂	1,3-Butadiene	c106990
538	CH₃CCCH₃	2-Butyne	c503173
539	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
540	B(CH₃)₃	trimethylborane	bme3
541	Al(CH₃)₃	trimethyl aluminum	tma
542	C(CH₃)₃	Tert-butyl radical	tbutyl
543	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
544	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
545	SiH(CH₃)₃	trimethylsilane	trimsi
546	C₂N₂⁺	Cyanogen cation	c2n2+
547	P₄	Phosphorus tetramer	p4
548	CH₅N₃	Guanidine	guanidine
549	CH₆N₃⁺	guanidinium	ch6n3+
550	C₃H₇N	Azetidine	azet
551	C₂H₈N₂	Ethylenediamine	ethdiam
552	CH₃NHNHCH₃	dimethyl hydrazine	dmh
553	As(CH₃)₃	trimethyl arsine	tmas
554	Li₂O₂	dilithium dioxide	li2o2
555	Na₂O₂	disodium dioxide	na2o2
556	B₂O₂	Diboron dioxide	b2o2
557	CO₃	Carbon trioxide	co3
558	CO₃^--	carbonate	co3--
559	NO₃	Nitrogen trioxide	no3
560	NO₃⁺	nitrogen trioxide cation	no3+
561	SO₃^-	Sulfur trioxide anion	so3-
562	SO₃⁺	Sulfur trioxide cation	so3+
563	SeO₃	selenium trioxide	seo3
564	TeO₃	Tellurium trioxide	teo3
565	HCO₃^-	bicarbonate anion	hco3-
566	HSO₃	Hydroxysulfonyl radical	hso3
567	C₂H₂CO	cyclopropenone	c2h2co
568	HCCCHO	2-propynal	hcccho
569	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
570	H₂CO₃	Carbonic acid	h2co3
571	H₂CS₃	thiocarbonic acid	h2cs3
572	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
573	CH₃COO^-	acetate anion	ch3coo-
574	H₃BO₃	Boric acid	h3bo3
575	H₃CO₃⁺	carbonic acid, protonated	h3co3+
576	C₃H₄O	2-Propyn-1-ol	c107197
577	C₃H₄O	allenol	c9000071
578	C₃H₄O	Methylketene	c6004440
579	NH₂CONH₂⁺	Urea cation	urea+
580	NH₂CSNH₂	Thiourea	thiourea
581	C₂H₄O₂	1,3-dioxetane	c2h4o2
582	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
583	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
584	HCOOHH₂O	Formic acid water dimer	hcoohh2o
585	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
586	C₂H₅OO	ethylperoxy radical	c2h5oo
587	CH₃COCH₃^-	acetone anion	ch3coch3-
588	CH₃CSCH₃	Thioacetone	ch3csch3
589	C₂H₆O₂	1,2-Ethanediol	ethdiol
590	CH₃OOCH₃	dimethylperoxide	dmp
591	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
592	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
593	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
594	C₃H₇SH	1-Propanethiol	prsh
595	CH₃CHSHCH₃	2-Propanethiol	isoprsh
596	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
597	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
598	Na₂F₂	Sodium Fluoride Dimer	na2f2
599	Na₂Cl₂	Disodium dichloride	na2cl2
600	C₂F₂	difluoroacetylene	c2f2
601	C₂Cl₂	dichloroacetylene	c2cl2
602	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
603	BrONO	Bromine nitrite	brono
604	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
605	COFCl	Carbonic chloride fluoride	cofcl
606	Cl₂CS	Thiophosgene	cl2cs
607	COBr₂	Carbonic dibromide	cobr2
608	BF₃	Borane, trifluoro-	bf3
609	BF₃^-	Borane, trifluoro- anion	bf3-
610	AlF₃	Aluminum trifluoride	alf3
611	AlF₂Cl	Aluminum chloride difluoride	alclf2
612	AlFCl₂	Aluminum dichloride fluoride	alcl2f
613	AlCl₃	Aluminum trichloride	alcl3
614	BBr₃	Boron tribromide	bbr3
615	AlBr₃	Aluminum Bromide	albr3
616	ClO₃	Chlorine trioxide	clo3
617	ClO₃^-	chlorate anion	clo3-
618	BrO₃^-	Bromate anion	bro3-
619	CF₃	Trifluoromethyl radical	cf3
620	CCl₃	Trichloromethyl radical	ccl3
621	CCl₃^-	Trichloromethyl anion	ccl3-
622	CCl₃⁺	Trichloromethyl cation	ccl3+
623	SiCl₃	trichlorosilyl radical	sicl3
624	SiCl₃⁺	trichlorosilyl cation	sicl3+
625	F₂SO	Thionyl Fluoride	f2so
626	FSSF	Difluorodisulfane	fssf
627	S₂F₂	Thio-thionyl fluoride	s2f2
628	SeOCl₂	selenium oxychloride	seocl2
629	NF₃^-	Nitrogen trifluoride anion	nf3-
630	NF₃⁺	Nitrogen trifluoride cation	nf3+
631	SbF₃	Antimony Trifluoride	sbf3
632	SbCl₃	Antimony Trichloride	sbcl3
633	AsBr₃	Arsenic tribromide	asbr3
634	NI₃	Nitrogen triiodide	ni3
635	PI₃	Phosphorus triiodide	pi3
636	ClSSCl	Disulfur dichloride	s2cl2
637	SF₃	Sulfur trifluoride	sf3
638	BrF₃	Bromine trifluoride	brf3
639	IF₃	iodone trifluoride	if3
640	CHF₂Cl	difluorochloromethane	chf2cl
641	CDCl₃	trichloromethane-d	cdcl3
642	CHF₂I	difluoroiodomethane	chf2i
643	CHFClI	fluorochloroiodomethane	chfcli
644	CHCl₂I	dichloroiodomethane	chcl2i
645	CHClBr₂	Methane, dibromochloro-	chclbr2
646	CHI₃	Iodoform	chi3
647	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
648	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
649	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
650	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
651	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
652	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
653	CH₂CFCH₃	2-fluoropropene	2fpro
654	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
655	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
656	CH₃CH₂CH₂Br	n-propyl bromide	prbr
657	CH₃CHBrCH₃	i-propyl bromide	iprbr
658	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
659	C₅H₅	cyclopentadienyl radical	c5h5
660	C₅H₅^-	cylopentadienyl anion	c5h5-
661	C₅H₆	1,3-Cyclopentadiene	c542927
662	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
663	C₅H₆	3-Penten-1-yne, (E)-	c2004695
664	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
665	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
666	C₅H₆	Cyclopropylacetylene	c6746947
667	C₅H₇	1,3-pentadienyl radical	pdyl
668	C₅H₇	cyclopentenyl radical	cpyl
669	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
670	C₅H₈	1,2-Pentadiene	c591957
671	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
672	C₅H₈	1,3-Pentadiene, (E)-	c2004708
673	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
674	C₅H₈	1,4-Pentadiene	c591935
675	C₅H₈	1-pentyne	a1pentyne
676	C₅H₈	2,3-Pentadiene	c591968
677	C₅H₈	Cyclobutane, methylene-	c1120565
678	C₅H₈	Cyclopentene	c142290
679	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
680	C₅H₁₀	1-Butene, 2-methyl-	c563462
681	C₅H₁₀	2-Butene, 2-methyl-	c513359
682	C₅H₁₀	2-Pentene, (E)-	c646048
683	C₅H₁₀	2-Pentene, (Z)-	c627203
684	C₅H₁₀	Cyclopentane	c287923
685	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
686	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
687	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
688	C₅H₁₂	Butane, 2-methyl-	buta2
689	C₅H₁₂	Pentane	pentane
690	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
691	Si(CH₃)₄	tetramethylsilane	tms
692	N₂O₃	Dinitrogen trioxide	n2o3
693	C₃H₂N₂	Malononitrile	c3h2n2
694	C₂H₃N₃	1H-1,2,4-Triazole	c288880
695	C₃H₄N₂	1H-Pyrazole	1hpyraz
696	C₄H₅N	(E)-2-Butenenitrile	c627269
697	C₄H₅N	(Z)-2-Butenenitrile	c1190767
698	C₄H₅N	2H-pyrrole	pyrrole2
699	C₄H₅N	3H-pyrrole	pyrrole3
700	C₄H₅N	Cyclopropanecarbonitrile	c5500210
701	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
702	C₃H₆N₂	3-Aminopropionitrile	c151188
703	C₅H₈	Bicyclo[2.1.0]pentane	c185944
704	C₅H₈	Spiropentane	c157404
705	C₄H₉N	Cyclobutylamine	cbam
706	C₄H₉N	Pyrrolidine	pyrrolidine
707	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
708	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
709	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
710	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
711	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
712	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
713	C₃O₂⁺	Carbon suboxide cation	c3o2+
714	CaCO₃	Calcium Carbonate	caco3
715	ONONO	Nitrosyl nitrite	onono
716	PO₄^---	phosphate	po4---
717	SO₄^--	sulfate	so4--
718	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
719	C₃H₂O₂	Propiolic acid	c3h2o2
720	CHOCOOH	oxo acetic acid	oaa
721	H₂SO₄	Sulfuric acid	h2so4
722	H₂SeO₄	Selenic acid	h2seo4
723	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
724	CH₃NO₃	Methyl nitrate	ch3no3
725	H₃PO₄	Phosphoric Acid	h3po4
726	C₄H₄O	Furan	furan
727	C₄H₄O⁺	Furan cation	furan+
728	C₄H₄S	Thiophene	furans
729	C₃H₄O₂	β–Propiolactone	beta
730	C₃H₄O₂	2-Propenoic acid	propenoic2
731	C₃H₄O₂	Methyl glyoxal	megly
732	C₃H₄O₂	propanedial	propanedial
733	C₃H₄O₂	propenalol	propenalol
734	HOCHCCHOH	allenediol	aldiol
735	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
736	C₂H₄O₃	trioxolane124	triox
737	HOCH₂COOH	Hydroxyacetic acid	hac
738	CH₂CHCONH₂	Acrylamide	c79061
739	CH₅N₃S	Hydrazinecarbothioamide	c79196
740	H₂NCH₂COOH	Glycine	glycine
741	C₄H₆O	cis-2-butenal	butenal2c
742	C₄H₆O	Cyclobutanone	cbutone
743	C₄H₆O	Furan, 2,3-dihydro-	furan23h
744	C₄H₆O	Furan, 2,5-dihydro-	furan25h
745	CH₂CHOCHCH₂	Vinyl ether	vinylether
746	CHOCHCHCH₃	2-Butenal	butenal2
747	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
748	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
749	C₂H₆N₂O	Urea, methyl-	c598505
750	C₃H₆O₂	1,3-Dioxolane	dioxolane
751	CH₃COOCH₃	methyl acetate	aame
752	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
753	C₃H₇NO	dimethylformamide	dmf
754	C₃H₇NO	Propanamide	propanam
755	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
756	C₄H₈O	Cyclobutanol	c2919235
757	C₄H₈O	Furan, tetrahydro-	thf
758	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
759	CH₃COCH₂CH₃	2-Butanone	buta2one
760	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
761	CHOCH₂CH₂CH₃	Butanal	butanal
762	C₃H₈O₂	1,3-Propanediol	c504632
763	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
764	C₃H₈O₂	Methane, dimethoxy-	c109875
765	C₃H₈O₂	Propylene glycol	c57556
766	C₃H₈S₂	1,3-Propanedithiol	c109808
767	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
768	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
769	C₄H₁₀O	Propane, 2-methoxy-	c598538
770	C₄H₁₀O⁺	1-Butanol cation	butanol1+
771	C₂H₅SC₂H₅	Diethyl sulfide	etset
772	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
773	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
774	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
775	FNO₃	Fluorine nitrate	fno3
776	ClONO₂	Chlorine nitrate	clono2
777	TiCl₄	Titanium tetrachloride	ticl4
778	ClO₄^-	perchlorate anion	clo4-
779	BF₄^-	tetrafluoroboron anion	bf4-
780	ClFO₃	Perchloryl fluoride	clfo3
781	SO₂Cl₂	Sulfuryl chloride	so2cl2
782	F₃NO	Nitrogen trifluoride oxide	f3no
783	F₃PO	Phosphoryl fluoride	pf3o
784	Cl₃PO	Phosphoryl chloride	pcl3o
785	CF₄	Carbon tetrafluoride	cf4
786	SiF₄	Silicon tetrafluoride	sif4
787	CFCl₃	Trichloromonofluoromethane	cfcl3
788	CCl₄⁺	Carbon tetrachloride cation	ccl4+
789	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
790	SiCl₄	Silane, tetrachloro-	sicl4
791	CF₃I	trifluoroiodomethane	cf3i
792	CBrCl₃	Methane, bromotrichloro-	cbrcl3
793	GeCl₄	Germanium Tetrachloride	gecl4
794	CCl₃I	trichloroiodomethane	ccl3i
795	CFClBrI	fluorochlorobromoiodomethane	cfclbri
796	CF₂I₂	difluorodiiodomethane	cf2i2
797	CCl₂I₂	dichlorodiiodomethane	ccl2i2
798	CBr₃I	tribromoiododmethane	cbr3i
799	CI₄	tetraiodomethane	ci4
800	SiI₄	silicon tetraiodide	sii4
801	C₂HF₃	Trifluoroethylene	c2hf3
802	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
803	CHClCCl₂	Trichloroethylene	chclccl2
804	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
805	HClO₄	perchloric acid	hclo4
806	HSO₃F	Fluorosulfonic acid	hso3f
807	CF₃OH	trifluoromethanol	cf3oh
808	CHClCCHCl	1,3-dichloroallene	chclcchcl
809	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
810	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
811	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
812	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
813	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
814	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
815	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
816	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
817	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
818	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
819	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
820	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
821	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
822	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
823	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
824	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
825	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
826	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
827	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
828	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
829	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
830	C₄H₉F	1-fluorobutane	butaf1
831	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
832	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
833	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
834	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
835	XeF₄	Xenon tetrafluoride	xef4
836	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
837	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
838	C₆H₄	Benzyne	benzyne
839	C₆H₅	phenyl	phenyl
840	C₆H₅^-	phenyl anion	phenyl-
841	C₆H₆	2,4-Hexadiyne	hexadiyne
842	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
843	C₆H₆⁺	Benzene cation	c6h6+
844	C₆H₈	(E)-hexa-1,3,5-triene	c821078
845	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
846	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
847	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
848	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
849	C₆H₈	3-Methylenecyclopentene	c930267
850	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
851	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
852	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
853	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
854	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
855	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
856	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
857	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
858	C₆H₁₀	1-Hexyne	hexyne1
859	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
860	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
861	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
862	C₆H₁₀	2-Hexyne	c764352
863	C₆H₁₀	cyclohexene	cyclohexene
864	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
865	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
866	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
867	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
868	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
869	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
870	C₆H₁₂	(E)-2-Hexene	e2hexene
871	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
872	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
873	C₆H₁₂	(Z)-hex-2-ene	z2hexene
874	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
875	C₆H₁₂	3-methylenepentane	c760214
876	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
877	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
878	C₆H₁₂	Cyclohexane	cyclohexane
879	C₆H₁₂	Cyclopentane, methyl-	c96377
880	C₆H₁₂	Ethylcyclobutane	c4806615
881	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
882	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
883	C₆H₁₄	Hexane	hexane
884	C₆H₁₄	Pentane, 2-methyl-	penta2
885	C₆H₁₄	Pentane, 3-methyl-	penta3
886	C₄N₂	2-Butynedinitrile	c4n2
887	C₂H₂N₄	sym-tetrazine	ttz
888	C₃H₃N₃	1,3,5-Triazine	triazine135
889	CH₃N₅	5-Aminotetrazole	c4418615
890	C₄H₄N₂	1,3-Diazine	diazine13
891	C₄H₄N₂	Pyrazine	pyrazine
892	C₄H₄N₂	Pyridazine	pyridazine
893	C₄H₄N₂	Succinonitrile	c110612
894	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
895	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
896	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
897	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
898	C₅H₅N	E-2,4-pentadienenitrile	bdcn
899	C₅H₅N	Pyridine	pyridine
900	B₃N₃H₆	borazine	borazine
901	C₆H₆	Fulvene	fulvene
902	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
903	C₅H₇N	(E)-2-Pentenenitrile	c26294984
904	C₅H₇N	(E)-3-Pentenenitrile	c16529661
905	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
906	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
907	C₅H₇N	Cyclobutanecarbonitrile	c4426113
908	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
909	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
910	C₅H₉N	Pentanenitrile	c110598
911	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
912	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
913	C₅H₁₁N	Cyclopentanamine	cypentam
914	C₅H₁₁N	Piperidine	piper
915	C₄H₁₂N₂	1,2-Butanediamine	c4426486
916	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
917	Li₂CO₃	Lithium Carbonate	li2co3
918	Na₂CO₃	Sodium Carbonate	na2co3
919	C₂O₄^--	oxalate anion	c2o4
920	N₂O₄	Dinitrogen tetroxide	n2o4
921	C₂H₃NO₃	Oxamic acid	oxamic
922	C₄H₄O₂	2(5H)-Furanone	furanone
923	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
924	C₂H₄N₂O₂	Oxalamide	oxalamide
925	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
926	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
927	C₄H₅NO	3-Methylisoxazole	isox3m
928	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
929	C₄H₅NS	4-Methylthiazole	c693958
930	C₅H₆O	2-methylfuran	furan2m
931	C₅H₆O	3-Methylfuran	furan3m
932	C₅H₆S	Thiophene, 2-methyl-	c554143
933	C₅H₆S	Thiophene, 3-methyl-	c616444
934	C₄H₆O₂	2,3-Butanedione	c431038
935	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
936	C₄H₆O₂	Crotonic Acid	crot
937	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
938	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
939	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
940	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
941	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
942	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
943	C₄H₆OS	Vinyl sulfoxide	c1115157
944	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
945	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
946	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
947	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
948	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
949	C₄H₇NO	2-Pyrrolidinone	c616455
950	C₄H₇NO	Ethoxyacetonitrile	etoaccn
951	C₄H₇NO	Methacrylamide	c79390
952	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
953	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
954	C₃H₇ONO	Propyl nitrite	prono
955	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
956	CH₃CH(NH₂)COOH	Alanine	alanine
957	CH₃NHCH₂COOH	Sarcosine	sarcosine
958	NH₂CH₂CH₂COOH	β–alanine	betaalanine
959	NH₂COOC₂H₅	Urethane	urethane
960	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
961	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
962	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
963	NH₂CONHC₂H₅	Urea, ethyl-	c625525
964	C₄H₈O₂	1,3-Dioxane	dioxan13
965	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
966	C₄H₈O₂	1,4-Dioxane	dioxan14
967	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
968	C₄H₈OS	s-Ethyl thioacetate	c625605
969	C₃H₈O₃	1,2,3-Propanetriol	glycerin
970	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
971	C₄H₉NO	Butanamide	c541355
972	C₄H₉NO	Propanamide, 2-methyl-	c563837
973	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
974	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
975	C₅H₁₀O	2-Pentanone	mpk
976	C₅H₁₀O	Cyclopentanol	c96413
977	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
978	C₅H₁₀O	Pentanal	pal
979	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
980	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
981	C₅H₁₀S	Cyclopentanethiol	c1679078
982	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
983	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
984	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
985	C₄H₁₀O₂	1,3-Butanediol	budiol13
986	C₄H₁₀O₂	1,4-Butanediol	budiol14
987	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
988	C₄H₁₀OS	Diethyl sulfoxide	c70291
989	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
990	C₄H₁₁NO	Diethylhydroxylamine	c3710847
991	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
992	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
993	C₅H₁₂O	1-Pentanol	pentanol1
994	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
995	C₅H₁₂O	2-Pentanol	peol2
996	C₅H₁₂O	3-Pentanol	pentan3ol
997	C₅H₁₂O	Butane, 1-methoxy-	meobu
998	C₅H₁₂O	Propane, 1-ethoxy-	proet
999	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1000	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1001	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1002	C₅H₁₂S	1-Pentanethiol	c110667
1003	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1004	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1005	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1006	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1007	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1008	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1009	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1010	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1011	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1012	B₂F₄	Diboron tetrafluoride	b2f4
1013	C₂F₄	Tetrafluoroethylene	c2f4
1014	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1015	C₂FCl₃	fluorotrichloroethene	c2fcl3
1016	C₂Cl₄	Tetrachloroethylene	c2cl4
1017	AsF₅	Arsenic pentafluoride	asf5
1018	PCl₅	Phosphorus pentachloride	pcl5
1019	SF₅	Sulfur pentafluoride	sf5
1020	SbCl₅	Antimony pentachloride	sbcl5
1021	BrF₅	bromine pentafluoride	brf5
1022	ClF₅	chlorinepentafluoride	clf5
1023	IF₅	pentafluoroiodine	if5
1024	CF₃CHO	trifluoroacetaldehyde	cf3cho
1025	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1026	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1027	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1028	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1029	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1030	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1031	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1032	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1033	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1034	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1035	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1036	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1037	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1038	C₆H₅CH₂	benzyl radical	benzyl
1039	C₆H₅CH₃	toluene	toluene
1040	C₇H₈	cycloheptatriene	cht
1041	C₇H₈	Norbornadiene	norbor
1042	C₇H₈	Quadricyclane	qucy
1043	C₇H₁₄	cycloheptane	c7h14
1044	C₇H₁₆	2-methylhexane	2mhex
1045	C₇H₁₆	3-methylhexane	hex3m
1046	C₇H₁₆	heptane	heptane
1047	C₆H₇N	2-Methylpyridine	mp
1048	C₆H₅NH₂	aniline	aniline
1049	C₆H₁₃N	2-Methylpiperidine	pip2m
1050	C₆H₁₃N	cyclohexanamine	cham
1051	C₆H₁₅N	triethylamine	tea
1052	N₂O₅	Dinitrogen pentoxide	n2o5
1053	C₄H₂O₃	Maleic Anhydride	malan
1054	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1055	C₆H₅O	phenoxy radical	phenoxy
1056	C₅H₅NO	2(1H)-Pyridinone	c72762006
1057	C₅H₅NO	2(3H)-Pyridinone	c9000048
1058	C₅H₅NO	2(5H)-Pyridinone	c9000037
1059	C₅H₅NO	2-Pyridinol	c109104
1060	C₅H₅NO	3(2H)-Pyridinone	c9000004
1061	C₅H₅NO	3(4H)-Pyridinone	c9000026
1062	C₅H₅NO	3(6H)-Pyridinone	c9000015
1063	C₅H₅NO	3-Pyridinol	c109002
1064	C₅H₅NO	4(1H)-Pryidinone	c9000060
1065	C₅H₅NO	4(3H)-Pryidinone	c9000059
1066	C₅H₅NO	4-Pyridinol	c626642
1067	C₆H₅OH	phenol	phenol
1068	C₆H₆O	2,4-Cyclohexadienone	c24599573
1069	C₆H₅SH	Benzenethiol	phsh
1070	C₄H₈O₂S	Sulfolane	sulfolane
1071	CH(C₂H₃)₃	trivinyl methane	tvm
1072	C₆H₁₀O	cyclohexanone	chexo
1073	C₆H₁₂O	hexanal	c6h12o
1074	C₃H₇OC₃H₇	di-n-propyl ether	propr
1075	F₂CCCF₂	tetrafluoroallene	pfa
1076	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1077	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1078	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1079	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1080	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1081	C₆H₅F	Fluorobenzene	bzf
1082	C₆H₅Cl	chlorobenzene	bzcl
1083	C₆H₅Br	bromobenzene	bzbr
1084	C₆H₅CCH	phenylacetylene	phac
1085	C₈H₆	benzocyclobutadiene	bcbd
1086	C₈H₆	Pentalene	pentalene
1087	C₆H₅CHCH₂	Styrene	styrene
1088	C₈H₈	cyclooctatetraene	cot
1089	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1090	CH₃C₆H₄CH₃	meta-xylene	mxylene
1091	CH₃C₆H₄CH₃	paraxylene	pxylene
1092	C₈H₁₈	Octane	c8h18
1093	C₆H₅CN	phenyl cyanide	phcn
1094	C₄O₄^--	squarate dianion	c4o4--
1095	S₈	Octasulfur	s8
1096	C₆H₄O₂	parabenzoquinone	pbq
1097	C₄H₄N₂O₂	Uracil	uracil
1098	C₆H₅OCH₃	Anisole	anisole
1099	C₆H₁₂O₂	Methyl pivalate	c598981
1100	C₆H₁₂O₂	Hexanoic acid	hexa
1101	C₄F₄	tetrafluorcyclobutadiene	c4f4
1102	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1103	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1104	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1105	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1106	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1107	C₂F₆	hexafluoroethane	c2f6
1108	IF₇	Iodine heptafluoride	if7
1109	C₆H₄F₂	metadifluorobenzene	mdfb
1110	C₆H₄F₂	orthodifluorobenzene	odfb
1111	C₉H₈	Indene	indene
1112	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1113	C₉H₁₂	n-propyl benzene	prbz
1114	C₅H₄N₄	purine	purine
1115	C₈H₇N	Indole	indole
1116	C₆H₅NO₂	Nitrobenzene	c6h5no2
1117	C₆H₅COOH	benzoic acid	benzo
1118	CH₃COC₆H₅	acetophenone	acph
1119	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1120	C₁₀H₁₆	adamantane	adamantane
1121	C₆N₄	Tetracyanoethylene	tcne
1122	C₆N₄^-	tetracyanoethylene anion	tcne-
1123	C₄F₆	perfluorobutadiene	c4f6
1124	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1125	C₃F₈	perfluoropropane	c3f8
1126	Fe(CO)₅	Iron pentacarbonyl	ipc
1127	Fe(C₅H₅)₂	ferrocene	fecp2
1128	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1129	C₁₂H₈	Acenaphthylene	acenaph
1130	C₁₂H₁₀	biphenyl	biphenyl
1131	C₁₂H₁₀	Heptalene	heptalene
1132	C₆F₆	hexafluorobenzene	c6f6
1133	C₁₄H₁₀	Anthracene	anth
1134	C₁₄H₁₀	Phenanthrene	phenanthrene
1135	C₁₆H₁₀	Pyrene	pyrene
1136	C₁₈H₁₂	Tetracene	tetracene

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities