CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP3=FULL /TZVP

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	KH	Potassium hydride	¹Σ	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 cation	¹S	K_h
23	Sc	Scandium atom	²D	K_h
24	Sc⁺	Scandium cation	³D	K_h
25	BH	Boron monohydride	¹Σ	C_∞v
26	BH	Boron monohydride	³Π	C_∞v
27	ScH	Scandium monohydride	¹Σ	C_∞v
28	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
29	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
30	BH₂^-	boron dihydride anion	¹A₁	C_2v
31	BH₃⁺	boron trihydride cation	²B₂	C_2v
32	BH₃⁺	boron trihydride cation		C_2v
33	AlH₃	aluminum trihydride	¹A₁^'	D_3h
34	AlH₃^-	aluminum trihydride anion		C_3v
35	ScH₃	Scandium trihydride	¹A₁^'	D_3h
36	ScH₃	Scandium trihydride	¹A₁	C_3v
37	BH₄	borohydride	²B₂	C_2v
38	BH₄^-	borohydride anion	¹A₁	T_d
39	C	Carbon atom	³P₀	K_h
40	C^-	Carbon atom anion	²D	K_h
41	Si^-	Silicon atom anion	⁴S	K_h
42	SiH	Silylidyne	²Π	C_∞v
43	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
44	GeH	germylidene	²Π	C_∞v
45	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
46	CH₂	Methylene	³B₁	C_2v
47	CH₂	Methylene	³Σ_G	D_∞h
48	CH₂	Methylene	¹A₁	C_2v
49	CH₂^-	methylene anion	²B₁	C_2v
50	CH₂⁺	methylene cation	²A₁	C_2v
51	CH₂⁺	methylene cation	²Π	D_∞h
52	SiH₂	silicon dihydride	¹A₁	C_2v
53	SiH₂	silicon dihydride	³B₁	C_2v
54	GeH₂	germylene	¹A₁	C_2v
55	CH₃	Methyl radical	²A₁	D_3h
56	CH₃^-	methyl anion	¹A₁	C_3v
57	CH₃⁺	methyl cation	¹A₁^'	D_3h
58	SiH₃	Silyl radical	²A₁	C_3v
59	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
60	CH₄	Methane	¹A₁	T_d
61	CH₄^-	Methane anion	²A₁	T_d
62	SiH₂D₂	silane-d2
63	SiH₄	Silane	¹A₁	T_d
64	GeH₄	Germane	¹A₁	T_d
65	SiH₅⁺	Silane, protonated
66	N	Nitrogen atom	⁴S	K_h
67	P	Phosphorus atom	⁴S	K_h
68	V	Vanadium atom	⁴F	K_h
69	V⁺	Vanadium atom cation	⁵D	K_h
70	As	Arsenic atomic	⁴S	K_h
71	As^-	Arsenic anion	³P	K_h
72	As⁺	Arsenic cation	³P	K_h
73	PH	phosphorus monohydride	³Σ^-	C_∞v
74	NH₂	Amino radical	²B₁	C_2v
75	NH₂⁺	Amino cation	³B₁	C_2v
76	NH₂⁺	Amino cation	¹A₁	C_2v
77	NH₃	Ammonia	¹A₁	C_3v
78	NH₃^-	Ammonia anion	²A₁	C_3v
79	NH₃⁺	ammonia cation	²A₂^"	D_3h
80	PH₃	Phosphine	¹A₁	C_3v
81	PH₃⁺	Phosphine cation	²A₁	C_3v
82	AsH₃	Arsine	¹A₁	C_3v
83	NH₄	Ammonium radical
84	NH₄⁺	ammonium cation	¹A₁	T_d
85	PH₄	Phosphoranyl radical
86	PH₄⁺	phosphonium cation
87	O	Oxygen atom	³S	K_h
88	S	Sulfur atom	³P	K_h
89	S	Sulfur atom
90	S^-	Sulfur atom anion	²P	K_h
91	S⁺	Sulfur atom cation	⁴S	K_h
92	Se	Selenium atom	³P	K_h
93	Se^-	Selenium atom anion	²P	K_h
94	Se⁺	Selenium atom cation	⁴S	K_h
95	OH	Hydroxyl radical	²Π	C_∞v
96	OH^-	hydroxide anion	¹Σ	C_∞v
97	OH⁺	hydoxyl cation	³Σ	C_∞v
98	HS	Mercapto radical	²Π	C_∞v
99	HS^-	mercapto anion	¹Σ	C_∞v
100	HS⁺	sulfur monohydride cation	³Σ	C_∞v
101	CrH	Chromium hydride	⁶Σ	C_∞v
102	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
103	HSe	Selenium monohydride	²Π	C_∞v
104	HSe^-	selenium monohydride anion	¹Σ	C_∞v
105	HSe⁺	selenium monohydride cation	³Σ	C_∞v
106	H₂O	Water	¹A₁	C_2v
107	H₂O^-	water anion	²A₁	C_2v
108	H₂O^-	water anion	²A^'	C_s
109	H₂O⁺	water cation	²B₁	C_2v
110	HDO	Water-d1	¹A₁	C_2v
111	H₂S	Hydrogen sulfide	¹A₁	C_2v
112	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
113	H₂Se	Hydrogen selenide	¹A₁	C_2v
114	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
115	H₃O⁺	hydronium cation	¹A₁	C_3v
116	H₃S⁺	Sulfonium cation	¹A₁	C_3v
117	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
118	F	Fluorine atom	²P	K_h
119	F^-	Fluorine atom anion	¹S	K_h
120	F⁺	Fluorine atom cation	³S	K_h
121	F⁺	Fluorine atom cation	¹D	K_h
122	Cl	Chlorine atom	²P	K_h
123	Cl^-	Chlorine atom anion	¹S	K_h
124	Cl⁺	Chlorine atom cation	³P	K_h
125	Cl⁺	Chlorine atom cation	¹D	K_h
126	Br	Bromine atom	²P	K_h
127	Br^-	Bromine atom anion	¹S	K_h
128	Br⁺	Bromine atom cation	³P	K_h
129	HF	Hydrogen fluoride	¹Σ	C_∞v
130	HCl⁺	hydrogen chloride cation	²Π	C_∞v
131	HBr	hydrogen bromide	¹Σ	C_∞v
132	HBr^-	hydrogen bromide anion	²Σ	C_∞v
133	HBr⁺	hydrogen bromide cation	²Π	C_∞v
134	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
135	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
136	Ne	Neon atom	¹S	K_h
137	Ne	Neon atom
138	Kr	Krypton atom	¹S	K_h
139	Kr⁺	Krypton cation	²P	K_h
140	HeLi⁺	Helium Lithium cation
141	NeH	neon hydrogen	²Σ	C_∞v
142	ArH⁺	Argon hydride cation	¹Σ	C_∞v
143	KrH⁺	Protonated Krypton	¹Σ	C_∞v
144	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
145	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
146	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
147	NaK⁺	Sodium Potassium diatomic cation		1
148	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
149	Be₂	Beryllium diatomic	³Π_g	D_∞h
150	BeMg	Beryllium Magnesium	¹Σ	C_∞v
151	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
152	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
153	LiB	Lithium boride	³Π	C_∞v
154	LiAl	Lithium Aluminum
155	NaAl	Sodium aluminum	¹Σ	C_∞v
156	BeB	Beryllium monoboride	²Π	C_∞v
157	B₂	Boron diatomic	³Σ_g	D_∞h
158	B₂	Boron diatomic	¹Σ_g	D_∞h
159	B₂	Boron diatomic	⁵Σ_u	D_∞h
160	B₂⁺	Boron diatomic cation	²Π	D_∞h
161	BAl	Boron Aluminum	³Σ	C_∞v
162	BGa	Boron Gallium	³Σ	C_∞v
163	AlGa	Aluminum Gallium	³Σ	C_∞v
164	AlGa	Aluminum Gallium	¹Σ	C_∞v
165	Ga₂	Gallium diatomic	³P_iu
166	HBBH	Diborane(2)	³Σ_G	D_∞h
167	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
168	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
169	B₂H₆	Diborane	¹A_g	D_2h
170	B₂H₆⁺	Diborane cation
171	Ga₂H₆	digallane	¹A_G	D_2h
172	BeC	Beryllium Carbide	³Σ^-	C_∞v
173	BeC	Beryllium Carbide
174	CaC	Calcium monocarbide
175	AlC	Aluminum carbide	⁴Σ	C_∞v
176	BSi	Boron silicide	⁴Σ	C_∞v
177	BSi	Boron silicide	²Σ	C_∞v
178	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
179	C₂	Carbon diatomic	³Σ_g^-
180	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
181	SiC	silicon monocarbide	³Σ	C_∞v
182	SiC	silicon monocarbide	¹Σ	C_∞v
183	SiGe	Silicon Germanium
184	C₂H	Ethynyl radical	²Σ	C_∞v
185	C₂H^-	Ethynyl anion	¹Σ	C_∞v
186	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
187	C₂H₂⁺	acetylene cation
188	H₂CC^-	vinylidene anion
189	HCCH^-	acetylene anion
190	HCCH^-	acetylene anion
191	CH₃Li	methyl lithium	¹A₁	C_3v
192	CH₂BH	methyleneborane	¹A₁	C_2v
193	C₂H₃	vinyl	²A^'	C_s
194	C₂H₃^-	vinyl anion	¹A^'	C_s
195	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
196	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
197	C₂H₄^-	Ethylene anion	²A_g	C_2h
198	C₂H₄⁺	Ethylene cation	²B₃	D₂
199	Si₂H₄	Disilene
200	CH₃BH₂	methylborane	¹A^'	C_s
201	C₂H₅	Ethyl radical	²A^'	C_s
202	C₂H₆	Ethane	¹A_1g	D_3d
203	Si₂H₆	disilane	¹E_u	D_3d
204	LiP	Lithium monophosphide
205	LiP	Lithium monophosphide
206	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
207	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
208	MgN	Magnesium Nitride
209	MgN	Magnesium Nitride
210	BP	Boron monophosphide	³Π	C_∞v
211	BP	Boron monophosphide	¹Σ	C_∞v
212	AlP	Aluminum monophosphide	³Σ	C_∞v
213	AlP	Aluminum monophosphide	³Π	C_∞v
214	AlP	Aluminum monophosphide	¹Σ	C_∞v
215	GaP	Gallium monophosphide	³Σ	C_∞v
216	GaP	Gallium monophosphide	¹Σ	C_∞v
217	GaAs	Gallium arsenide	³Π
218	GaAs	Gallium arsenide	¹Σ
219	BN	boron nitride	³Π	C_∞v
220	BN	boron nitride	¹Σ	C_∞v
221	CN	Cyano radical	²Σ	C_∞v
222	CN^-	cyanide anion	¹Σ	C_∞v
223	SiP	Silicon monophosphide	²Π	C_∞v
224	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
225	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
226	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
227	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
228	HCN	Hydrogen cyanide	¹Σ	C_∞v
229	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
230	HNC⁺	hydrogen isocyanide cation
231	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
232	LiNH₂	lithium amide
233	HBNH	Boranimine	¹Σ	C_∞v
234	N₂H₂	(E)-diazene	¹A_g	C_2h
235	N₂H₂	(Z)-Diazene	¹A₁	C_2v
236	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
237	CH₂NH	Methanimine	¹A^'	C_s
238	CH₂NH⁺	Methanimine cation
239	CHNH₂	aminomethylene
240	CHNH₂⁺	Aminocarbene cation
241	BH₂NH₂	Boranamine
242	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
243	N₂H₄	Hydrazine	¹A	C₂
244	N₂H₄⁺	hydrazine cation	²A_G	C_2h
245	CH₃NH₂	methyl amine	¹A^'	C_s
246	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
247	SiH₃NH₂	Silane, amino
248	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
249	BH₃PH₃	borane phosphine
250	BH₃NH₃	borane ammonia	¹A₁	C_3v
251	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
252	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
253	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
254	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
255	N₂H₇⁺	ammonia ammonium dimer
256	LiO	lithium oxide	²Σ	C_∞v
257	LiS	Lithium monosulfide	²Π	C_∞v
258	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
259	NaO	sodium monoxide	²Σ	C_∞v
260	KO	Potassium monoxide	²Σ	C_∞v
261	KO⁺	Potassium monoxide cation	³Σ	C_∞v
262	NaS	Sodium sulfide	²Π	C_∞v
263	CaO	Calcium monoxide	¹Σ	C_∞v
264	CaS	Calcium sulfide	¹Σ	C_∞v
265	BO	boron monoxide	²Σ	C_∞v
266	ScO	Scandium monoxide	²Σ	C_∞v
267	CO	Carbon monoxide	¹Σ	C_∞v
268	CO^-	carbon monoxide anion	²Π	C_∞v
269	CO⁺	carbon monoxide cation	²Σ	C_∞v
270	TiO	Titanium monoxide	³Δ	C_∞v
271	GeO	Germanium monoxide	¹Σ	C_∞v
272	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
273	GeS	Germanium monosulfide	¹Σ	C_∞v
274	SiSe	Silicon Monoselenide
275	SiSe⁺	Silicon Monoselenide cation
276	NO	Nitric oxide	²Π	C_∞v
277	NO^-	nitric oxide anion	³Σ	C_∞v
278	NO⁺	nitric oxide cation	¹Σ	C_∞v
279	NS	Mononitrogen monosulfide	²Π	C_∞v
280	PO	Phosphorus monoxide	²Π	C_∞v
281	PS	phosphorus sulfide	²Σ	C_∞v
282	VO	Vanadium monoxide	⁴Σ^-
283	NSe	Nitrogen monoselenide	²Π	C_∞v
284	AsS	Arsenic monosulfide	²Π	C_∞v
285	PSe	Phosphorus monoselenide	²Π	C_∞v
286	AsSe	Arsenic monoselenide	²Π	C_∞v
287	O₂	Oxygen diatomic	³Σ_g	D_∞h
288	O₂^-	oxygen diatomic anion	²Π	D_∞h
289	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
290	SO	Sulfur monoxide	³Σ	C_∞v
291	SO⁺	sulfur monoxide cation	²Π	C_∞v
292	S₂	Sulfur diatomic	³Σ_g	D_∞h
293	SeO	Selenium monoxide	³Σ	C_∞v
294	LiOH	lithium hydroxide	¹Σ	C_∞v
295	KOH	Potassium hydroxide	¹Σ	C_∞v
296	BeOH	beryllium monohydroxide	²A^'	C_s
297	BeOH	beryllium monohydroxide	²Σ	C_∞v
298	HBO	Boron hydride oxide	¹Σ	C_∞v
299	COH	Hydroxymethylidyne
300	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
301	HCO^-	formyl anion	¹A^'	C_s
302	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
303	NOH	Hydroxyimidogen	³A^"	C_s
304	NOH⁺	O-protonated nitric oxide	²A^'	C_s
305	HO₂	Hydroperoxy radical	²A^"	C_s
306	HO₂⁺	Hydroperoxy cation	³A^"	C_s
307	HSO⁺	Sulfur Monoxide, S-protonated
308	SOH	Sulfur Hydroxide
309	SOH⁺	Sulfur Monoxide, protonated
310	H₂CO	Formaldehyde	¹A₁	C_2v
311	H₂CO^-	formaldehyde anion	²A^'	C_s
312	H₂CO^-	formaldehyde anion
313	H₂CO⁺	formaldehyde cation	²B₂	C_2v
314	H₂CS	Thioformaldehyde	¹A₁	C_2v
315	H₂CS^-	thioformaldehyde anion
316	H₂CS^-	thioformaldehyde anion
317	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
318	H₂NO	nitroxide	²B₁	C_2v
319	H₂NO	nitroxide	²A^'	C_s
320	H₂O₂	Hydrogen peroxide	¹A	C₂
321	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
322	H₂OO	water oxide
323	HOSH	hydrogen thioperoxide
324	H₂S₂	Disulfane	¹A	C₂
325	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
326	CH₂OH	Hydroxymethyl radical	²A	C₁
327	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
328	CH₃O^-	methoxy anion	¹A₁	C_3v
329	CH₃O⁺	Methoxy cation	³A₁	C_3v
330	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
331	NH₂OH	hydroxylamine	¹A^'	C_s
332	NH₂OH⁺	Hydroxylamine cation
333	H₂POH	Phosphinous acid	¹A₁^'	CS trans
334	H₂POH	Phosphinous acid	¹A₁^'	CS cis
335	H₃PO	Phosphine oxide	¹A₁	C_3v
336	NH₂SH	Thiohydroxylamine
337	NH₂SH	Thiohydroxylamine
338	NH₃S	sulfidoazane
339	CH₃OH	Methyl alcohol	¹A^'	C_s
340	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
341	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
342	CH₃SH	Methanethiol	¹A^'	C_s
343	CH₃SH⁺	Methanethiol cation	²A^"	C_s
344	SiH₃OH	silanol
345	NH₂OH₂⁺	protonated hydroxylamine
346	NH₃OH⁺	N-protonated hydroxylamine
347	H₂OH₂O	water dimer	¹A^'	C_s
348	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
349	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
350	LiF	lithium fluoride	¹Σ	C_∞v
351	LiCl	lithium chloride	¹Σ	C_∞v
352	NaF	sodium fluoride	¹Σ	C_∞v
353	NaF⁺	sodium fluoride cation	²Σ	C_∞v
354	NaCl	Sodium Chloride	¹Σ	C_∞v
355	LiBr	Lithium Bromide	¹Σ	C_∞v
356	LiF⁺	lithium fluoride cation	²Π	C_∞v
357	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
358	TiCl	Titanium Monochloride	⁴Σ	C_∞v
359	ZnF	Zinc monofluoride	²Σ	C_∞v
360	CaBr	Calcium monobromide
361	AlCl	Aluminum monochloride	¹Σ	C_∞v
362	ScF	Scandium monofluoride	¹Σ	C_∞v
363	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
364	AlBr	Aluminum monobromide
365	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
366	CF	Fluoromethylidyne	²Π	C_∞v
367	SiF	silicon monofluoride	²Π	C_∞v
368	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
369	CBr	Carbon monobromide	²Π	C_∞v
370	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
371	GeCl⁺	Germanium monochloride cation
372	SiBr	Silicon monobromide	²Π	C_∞v
373	SiBr⁺	Silicon monobromide cation
374	NCl	nitrogen monochloride	³Σ	C_∞v
375	AsF	Arsenic monofluoride	³Σ	C_∞v
376	AsCl	Arsenic monochloride	³Σ	C_∞v
377	PBr	Phosphorus monobromide
378	FO	Oxygen monofluoride	²Π	C_∞v
379	SF	Monosulfur monofluoride	²Π	C_∞v
380	SCl	sulfur monochloride	²Π	C_∞v
381	BrO	Bromine monoxide	²Π	C_∞v
382	SeF	Selenium monofluoride	²Π	C_∞v
383	SeCl	Selenium monochloride	²Π	C_∞v
384	BrCl	Bromine monochloride	¹Σ	C_∞v
385	F₂	Fluorine diatomic	¹Σ_g	D_∞h
386	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
387	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
388	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
389	ClF⁺	clorine monofluoride cation	²Π	C_∞v
390	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
391	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
392	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
393	BrF	Bromine monofluoride	¹Σ	C_∞v
394	Br₂	Bromine diatomic	¹Σ_g	D_∞h
395	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
396	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
397	HCF	Fluoromethylene	¹A^'	C_s
398	HCF	Fluoromethylene	³A^"	C_s
399	HOCl	hypochlorous acid	¹A^'	C_s
400	HOCl⁺	hypochlorous acid cation
401	F₂H⁺	Fluorine, protonated	¹A^'	C_s
402	ClFH⁺	Chlorine fluoride, F-protonated
403	FClH⁺	Chlorine fluoride, Cl-protonated
404	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
405	CH₂Br	bromomethyl radical
406	CH₂F	fluoromethyl radical	²A	C_s
407	CH₂F⁺	fluoromethyl cation
408	CH₂Cl⁺	chloromethyl cation
409	CH₂Cl	chloromethyl radical	²A^'	C_s
410	CH₂Cl	chloromethyl radical	²B₁	C_2v
411	NH₂Cl	chloramine	¹A^'	C_s
412	CH₃F⁺	methyl fluoride cation
413	CH₃F	Methyl fluoride	¹A₁	C_3v
414	CH₃Cl	Methyl chloride	¹A₁	C_3v
415	SiH₃Cl	chlorosilane	¹A₁	C₁
416	CH₃Br	methyl bromide	¹A₁	C_3v
417	SiH₃Br	bromosilane	¹A₁	C_3v
418	CH₃ClH⁺	methyl chloride, protonated
419	NH₄Cl	Ammonium chloride
420	LiNe⁺	Lithium Neon cation
421	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
422	Ar₂	Argon diatomic	¹S_g	D_∞h
423	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
424	Li₃	Lithium trimer	²B₂	C_2v
425	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
426	C₃	carbon trimer	¹Σ_g	D_∞h
427	C₃	carbon trimer	¹A₁	C_2v
428	C₃H₃	cyclopropenyl radical	²A^'	C_s
429	C₃H₄	cyclopropene	¹A₁	C_2v
430	CH₃CCH	propyne	¹A^'	C_3v
431	C₃H₅	Allyl radical	²A^"	C_s
432	CH₂CHCH₃	Propene	¹A^'	C_s
433	C₃H₇	n-Propyl radical	²A^"	C₁
434	C₃H₇⁺	cyclopropane, protonated
435	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
436	C₃H₈	Propane	¹A₁	C_2v
437	Si₃H₈	trisilane
438	LiCN	lithium cyanide	¹Σ	C*V LiCN
439	LiCN	lithium cyanide	¹A^'	C_s
440	LiCN	lithium cyanide	¹Σ	C*V LiNC
441	NaCN	Sodium Cyanide	¹Σ	C_∞v
442	NaCN	Sodium Cyanide	¹A	C_s
443	NaCN	Sodium Cyanide	¹Σ	C_∞v
444	KCN	Potassium cyanide	¹Σ	C_∞v
445	KCN	Potassium cyanide	¹Σ	C_∞v
446	KCN	Potassium cyanide	¹A^'	C_s
447	ZnCN	Zinc monocyanide	²Σ	C_∞v
448	ZnNC	Zinc isocyanide	²Σ	C_∞v
449	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
450	NCN	Cyanoimidogen	³Σ_g	D_∞h
451	NCN	Cyanoimidogen	¹Σ_g	D_∞h
452	N₃	azide radical	²Π_g	D_∞h
453	N₃⁺	azide cation	³Σ_g	D_∞h
454	N₃⁺	azide cation	³Σ	C_∞v
455	HCCN	cyanomethylene	³A^"	C_s
456	HCCN	cyanomethylene	³Σ	C_∞v
457	HCCN	cyanomethylene
458	HN₃⁺	Hydrazoic acid cation
459	HNCNH	diiminomethane	¹A	C₂
460	NH₂CN	cyanamide	¹A₁	C_2v
461	HNNNH⁺	1,2-Triazadienium
462	NH₂NN⁺	hydrazoic acid, protonated
463	CH₃CN	Acetonitrile	¹A₁	C_3v
464	CH₃CN^-	acetonitrile anion	²E	C_3v
465	CHNCH₂	2H-Azirine
466	CHNHCH	1H-Azirine
467	H₂CCNH	Ethenimine
468	H₂CNCH	methyleneaminomethylene
469	HCCNH₂	Ethynamine
470	HCNCH₂⁺	2H-Azirine cation
471	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
472	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
473	NH₂CNH⁺	cyanamide, cn protonated
474	NH₃CN⁺	cyanamide, amine protonated
475	CH₂CHNH	vinylazine	²A^"	CS cis
476	CH₂CHNH	vinylazine	²A^"	CS trans
477	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
478	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
479	CH₃CH₂NH₂	Ethylamine
480	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
481	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
482	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
483	Li₂O	dilithium oxide	¹Σ_g	D_∞h
484	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
485	Li₂S	dilithium sulfide	¹A₁	C_2v
486	Na₂O	disodium monoxide	¹Σ_g	Linear
487	Na₂O	disodium monoxide	¹A₁	C_2v
488	Na₂S	Sodium sulfide
489	Na₂S	Sodium sulfide
490	NaO₂	Sodium superoxide
491	CCO	Dicarbon monoxide	³Σ	C_∞v
492	CCO	Dicarbon monoxide	¹Π	C_∞v
493	NCO	isocyanato radical	²Π	C_∞v
494	N₂O	Nitrous oxide	¹Σ	C_∞v
495	N₂O^-	Nitrous oxide anion	²A^'	C_s
496	OCS	Carbonyl sulfide	¹Σ	C_∞v
497	CS₂	Carbon disulfide	¹Σ_g	D_∞h
498	TiO₂	Titanium dioxide	¹A₁	C_2v
499	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
500	OCSe	Carbonyl selenide	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Si^-

Silicon atom anion

⁴S

K_h

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

Mercapto radical

²Π

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

100

HS⁺

sulfur monohydride cation

³Σ

C_∞v

101

CrH

Chromium hydride

⁶Σ

C_∞v

102

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

103

HSe

Selenium monohydride

²Π

C_∞v

104

HSe^-

selenium monohydride anion

¹Σ

C_∞v

105

HSe⁺

selenium monohydride cation

³Σ

C_∞v

106

H₂O

Water

¹A₁

C_2v

107

H₂O^-

water anion

²A₁

C_2v

108

H₂O^-

water anion

²A^'

C_s

109

H₂O⁺

water cation

²B₁

C_2v

110

HDO

Water-d1

¹A₁

C_2v

111

H₂S

Hydrogen sulfide

¹A₁

C_2v

112

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

113

H₂Se

Hydrogen selenide

¹A₁

C_2v

114

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

115

H₃O⁺

hydronium cation

¹A₁

C_3v

116

H₃S⁺

Sulfonium cation

¹A₁

C_3v

117

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

118

Fluorine atom

²P

K_h

119

F^-

Fluorine atom anion

¹S

K_h

120

F⁺

Fluorine atom cation

³S

K_h

121

F⁺

Fluorine atom cation

¹D

K_h

122

Chlorine atom

²P

K_h

123

Cl^-

Chlorine atom anion

¹S

K_h

124

Cl⁺

Chlorine atom cation

³P

K_h

125

Cl⁺

Chlorine atom cation

¹D

K_h

126

Bromine atom

²P

K_h

127

Br^-

Bromine atom anion

¹S

K_h

128

Br⁺

Bromine atom cation

³P

K_h

129

Hydrogen fluoride

¹Σ

C_∞v

130

HCl⁺

hydrogen chloride cation

²Π

C_∞v

131

HBr

hydrogen bromide

¹Σ

C_∞v

132

HBr^-

hydrogen bromide anion

²Σ

C_∞v

133

HBr⁺

hydrogen bromide cation

²Π

C_∞v

134

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

135

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

136

Neon atom

¹S

K_h

137

Neon atom

138

Krypton atom

¹S

K_h

139

Kr⁺

Krypton cation

²P

K_h

140

HeLi⁺

Helium Lithium cation

141

NeH

neon hydrogen

²Σ

C_∞v

142

ArH⁺

Argon hydride cation

¹Σ

C_∞v

143

KrH⁺

Protonated Krypton

¹Σ

C_∞v

144

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

145

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

146

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

147

NaK⁺

Sodium Potassium diatomic cation

148

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

149

Be₂

Beryllium diatomic

³Π_g

D_∞h

150

BeMg

Beryllium Magnesium

¹Σ

C_∞v

151

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

152

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

153

LiB

Lithium boride

³Π

C_∞v

154

LiAl

Lithium Aluminum

155

NaAl

Sodium aluminum

¹Σ

C_∞v

156

BeB

Beryllium monoboride

²Π

C_∞v

157

B₂

Boron diatomic

³Σ_g

D_∞h

158

B₂

Boron diatomic

¹Σ_g

D_∞h

159

B₂

Boron diatomic

⁵Σ_u

D_∞h

160

B₂⁺

Boron diatomic cation

²Π

D_∞h

161

BAl

Boron Aluminum

³Σ

C_∞v

162

BGa

Boron Gallium

³Σ

C_∞v

163

AlGa

Aluminum Gallium

³Σ

C_∞v

164

AlGa

Aluminum Gallium

¹Σ

C_∞v

165

Ga₂

Gallium diatomic

³P_iu

166

HBBH

Diborane(2)

³Σ_G

D_∞h

167

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

168

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

169

B₂H₆

Diborane

¹A_g

D_2h

170

B₂H₆⁺

Diborane cation

171

Ga₂H₆

digallane

¹A_G

D_2h

172

BeC

Beryllium Carbide

³Σ^-

C_∞v

173

BeC

Beryllium Carbide

174

CaC

Calcium monocarbide

175

AlC

Aluminum carbide

⁴Σ

C_∞v

176

BSi

Boron silicide

⁴Σ

C_∞v

177

BSi

Boron silicide

²Σ

C_∞v

178

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

179

C₂

Carbon diatomic

³Σ_g^-

180

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

181

SiC

silicon monocarbide

³Σ

C_∞v

182

SiC

silicon monocarbide

¹Σ

C_∞v

183

SiGe

Silicon Germanium

184

C₂H

Ethynyl radical

²Σ

C_∞v

185

C₂H^-

Ethynyl anion

¹Σ

C_∞v

186

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

187

C₂H₂⁺

acetylene cation

188

H₂CC^-

vinylidene anion

189

HCCH^-

acetylene anion

190

HCCH^-

acetylene anion

191

CH₃Li

methyl lithium

¹A₁

C_3v

192

CH₂BH

methyleneborane

¹A₁

C_2v

193

C₂H₃

vinyl

²A^'

C_s

194

C₂H₃^-

vinyl anion

¹A^'

C_s

195

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

196

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

197

C₂H₄^-

Ethylene anion

²A_g

C_2h

198

C₂H₄⁺

Ethylene cation

²B₃

D₂

199

Si₂H₄

Disilene

200

CH₃BH₂

methylborane

¹A^'

C_s

201

C₂H₅

Ethyl radical

²A^'

C_s

202

C₂H₆

Ethane

¹A_1g

D_3d

203

Si₂H₆

disilane

¹E_u

D_3d

204

LiP

Lithium monophosphide

205

LiP

Lithium monophosphide

206

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

207

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

208

MgN

Magnesium Nitride

209

MgN

Magnesium Nitride

210

Boron monophosphide

³Π

C_∞v

211

Boron monophosphide

¹Σ

C_∞v

212

AlP

Aluminum monophosphide

³Σ

C_∞v

213

AlP

Aluminum monophosphide

³Π

C_∞v

214

AlP

Aluminum monophosphide

¹Σ

C_∞v

215

GaP

Gallium monophosphide

³Σ

C_∞v

216

GaP

Gallium monophosphide

¹Σ

C_∞v

217

GaAs

Gallium arsenide

³Π

218

GaAs

Gallium arsenide

¹Σ

219

boron nitride

³Π

C_∞v

220

boron nitride

¹Σ

C_∞v

221

Cyano radical

²Σ

C_∞v

222

CN^-

cyanide anion

¹Σ

C_∞v

223

SiP

Silicon monophosphide

²Π

C_∞v

224

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

225

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

226

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

227

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

228

HCN

Hydrogen cyanide

¹Σ

C_∞v

229

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

230

HNC⁺

hydrogen isocyanide cation

231

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

232

LiNH₂

lithium amide

233

HBNH

Boranimine

¹Σ

C_∞v

234

N₂H₂

(E)-diazene

¹A_g

C_2h

235

N₂H₂

(Z)-Diazene

¹A₁

C_2v

236

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

237

CH₂NH

Methanimine

¹A^'

C_s

238

CH₂NH⁺

Methanimine cation

239

CHNH₂

aminomethylene

240

CHNH₂⁺

Aminocarbene cation

241

BH₂NH₂

Boranamine

242

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

243

N₂H₄

Hydrazine

¹A

C₂

244

N₂H₄⁺

hydrazine cation

²A_G

C_2h

245

CH₃NH₂

methyl amine

¹A^'

C_s

246

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

247

SiH₃NH₂

Silane, amino

248

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

249

BH₃PH₃

borane phosphine

250

BH₃NH₃

borane ammonia

¹A₁

C_3v

251

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

252

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

253

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

254

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

255

N₂H₇⁺

ammonia ammonium dimer

256

LiO

lithium oxide

²Σ

C_∞v

257

LiS

Lithium monosulfide

²Π

C_∞v

258

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

259

NaO

sodium monoxide

²Σ

C_∞v

260

Potassium monoxide

²Σ

C_∞v

261

KO⁺

Potassium monoxide cation

³Σ

C_∞v

262

NaS

Sodium sulfide

²Π

C_∞v

263

CaO

Calcium monoxide

¹Σ

C_∞v

264

CaS

Calcium sulfide

¹Σ

C_∞v

265

boron monoxide

²Σ

C_∞v

266

ScO

Scandium monoxide

²Σ

C_∞v

267

Carbon monoxide

¹Σ

C_∞v

268

CO^-

carbon monoxide anion

²Π

C_∞v

269

CO⁺

carbon monoxide cation

²Σ

C_∞v

270

TiO

Titanium monoxide

³Δ

C_∞v

271

GeO

Germanium monoxide

¹Σ

C_∞v

272

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

273

GeS

Germanium monosulfide

¹Σ

C_∞v

274

SiSe

Silicon Monoselenide

275

SiSe⁺

Silicon Monoselenide cation

276

Nitric oxide

²Π

C_∞v

277

NO^-

nitric oxide anion

³Σ

C_∞v

278

NO⁺

nitric oxide cation

¹Σ

C_∞v

279

Mononitrogen monosulfide

²Π

C_∞v

280

Phosphorus monoxide

²Π

C_∞v

281

phosphorus sulfide

²Σ

C_∞v

282

Vanadium monoxide

⁴Σ^-

283

NSe

Nitrogen monoselenide

²Π

C_∞v

284

AsS

Arsenic monosulfide

²Π

C_∞v

285

PSe

Phosphorus monoselenide

²Π

C_∞v

286

AsSe

Arsenic monoselenide

²Π

C_∞v

287

O₂

Oxygen diatomic

³Σ_g

D_∞h

288

O₂^-

oxygen diatomic anion

²Π

D_∞h

289

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

290

Sulfur monoxide

³Σ

C_∞v

291

SO⁺

sulfur monoxide cation

²Π

C_∞v

292

S₂

Sulfur diatomic

³Σ_g

D_∞h

293

SeO

Selenium monoxide

³Σ

C_∞v

294

LiOH

lithium hydroxide

¹Σ

C_∞v

295

KOH

Potassium hydroxide

¹Σ

C_∞v

296

BeOH

beryllium monohydroxide

²A^'

C_s

297

BeOH

beryllium monohydroxide

²Σ

C_∞v

298

HBO

Boron hydride oxide

¹Σ

C_∞v

299

COH

Hydroxymethylidyne

300

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

301

HCO^-

formyl anion

¹A^'

C_s

302

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

303

NOH

Hydroxyimidogen

³A^"

C_s

304

NOH⁺

O-protonated nitric oxide

²A^'

C_s

305

HO₂

Hydroperoxy radical

²A^"

C_s

306

HO₂⁺

Hydroperoxy cation

³A^"

C_s

307

HSO⁺

Sulfur Monoxide, S-protonated

308

SOH

Sulfur Hydroxide

309

SOH⁺

Sulfur Monoxide, protonated

310

H₂CO

Formaldehyde

¹A₁

C_2v

311

H₂CO^-

formaldehyde anion

²A^'

C_s

312

H₂CO^-

formaldehyde anion

313

H₂CO⁺

formaldehyde cation

²B₂

C_2v

314

H₂CS

Thioformaldehyde

¹A₁

C_2v

315

H₂CS^-

thioformaldehyde anion

316

H₂CS^-

thioformaldehyde anion

317

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

318

H₂NO

nitroxide

²B₁

C_2v

319

H₂NO

nitroxide

²A^'

C_s

320

H₂O₂

Hydrogen peroxide

¹A

C₂

321

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

322

H₂OO

water oxide

323

HOSH

hydrogen thioperoxide

324

H₂S₂

Disulfane

¹A

C₂

325

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

326

CH₂OH

Hydroxymethyl radical

²A

C₁

327

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

328

CH₃O^-

methoxy anion

¹A₁

C_3v

329

CH₃O⁺

Methoxy cation

³A₁

C_3v

330

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

331

NH₂OH

hydroxylamine

¹A^'

C_s

332

NH₂OH⁺

Hydroxylamine cation

333

H₂POH

Phosphinous acid

¹A₁^'

CS trans

334

H₂POH

Phosphinous acid

¹A₁^'

CS cis

335

H₃PO

Phosphine oxide

¹A₁

C_3v

336

NH₂SH

Thiohydroxylamine

337

NH₂SH

Thiohydroxylamine

338

NH₃S

sulfidoazane

339

CH₃OH

Methyl alcohol

¹A^'

C_s

340

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

341

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

342

CH₃SH

Methanethiol

¹A^'

C_s

343

CH₃SH⁺

Methanethiol cation

²A^"

C_s

344

SiH₃OH

silanol

345

NH₂OH₂⁺

protonated hydroxylamine

346

NH₃OH⁺

N-protonated hydroxylamine

347

H₂OH₂O

water dimer

¹A^'

C_s

348

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

349

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

350

LiF

lithium fluoride

¹Σ

C_∞v

351

LiCl

lithium chloride

¹Σ

C_∞v

352

NaF

sodium fluoride

¹Σ

C_∞v

353

NaF⁺

sodium fluoride cation

²Σ

C_∞v

354

NaCl

Sodium Chloride

¹Σ

C_∞v

355

LiBr

Lithium Bromide

¹Σ

C_∞v

356

LiF⁺

lithium fluoride cation

²Π

C_∞v

357

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

358

TiCl

Titanium Monochloride

⁴Σ

C_∞v

359

ZnF

Zinc monofluoride

²Σ

C_∞v

360

CaBr

Calcium monobromide

361

AlCl

Aluminum monochloride

¹Σ

C_∞v

362

ScF

Scandium monofluoride

¹Σ

C_∞v

363

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

364

AlBr

Aluminum monobromide

365

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

366

Fluoromethylidyne

²Π

C_∞v

367

SiF

silicon monofluoride

²Π

C_∞v

368

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

369

CBr

Carbon monobromide

²Π

C_∞v

370

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

371

GeCl⁺

Germanium monochloride cation

372

SiBr

Silicon monobromide

²Π

C_∞v

373

SiBr⁺

Silicon monobromide cation

374

NCl

nitrogen monochloride

³Σ

C_∞v

375

AsF

Arsenic monofluoride

³Σ

C_∞v

376

AsCl

Arsenic monochloride

³Σ

C_∞v

377

PBr

Phosphorus monobromide

378

Oxygen monofluoride

²Π

C_∞v

379

Monosulfur monofluoride

²Π

C_∞v

380

SCl

sulfur monochloride

²Π

C_∞v

381

BrO

Bromine monoxide

²Π

C_∞v

382

SeF

Selenium monofluoride

²Π

C_∞v

383

SeCl

Selenium monochloride

²Π

C_∞v

384

BrCl

Bromine monochloride

¹Σ

C_∞v

385

F₂

Fluorine diatomic

¹Σ_g

D_∞h

386

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

387

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

388

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

389

ClF⁺

clorine monofluoride cation

²Π

C_∞v

390

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

391

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

392

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

393

BrF

Bromine monofluoride

¹Σ

C_∞v

394

Br₂

Bromine diatomic

¹Σ_g

D_∞h

395

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

396

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

397

HCF

Fluoromethylene

¹A^'

C_s

398

HCF

Fluoromethylene

³A^"

C_s

399

HOCl

hypochlorous acid

¹A^'

C_s

400

HOCl⁺

hypochlorous acid cation

401

F₂H⁺

Fluorine, protonated

¹A^'

C_s

402

ClFH⁺

Chlorine fluoride, F-protonated

403

FClH⁺

Chlorine fluoride, Cl-protonated

404

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

405

CH₂Br

bromomethyl radical

406

CH₂F

fluoromethyl radical

²A

C_s

407

CH₂F⁺

fluoromethyl cation

408

CH₂Cl⁺

chloromethyl cation

409

CH₂Cl

chloromethyl radical

²A^'

C_s

410

CH₂Cl

chloromethyl radical

²B₁

C_2v

411

NH₂Cl

chloramine

¹A^'

C_s

412

CH₃F⁺

methyl fluoride cation

413

CH₃F

Methyl fluoride

¹A₁

C_3v

414

CH₃Cl

Methyl chloride

¹A₁

C_3v

415

SiH₃Cl

chlorosilane

¹A₁

C₁

416

CH₃Br

methyl bromide

¹A₁

C_3v

417

SiH₃Br

bromosilane

¹A₁

C_3v

418

CH₃ClH⁺

methyl chloride, protonated

419

NH₄Cl

Ammonium chloride

420

LiNe⁺

Lithium Neon cation

421

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

422

Ar₂

Argon diatomic

¹S_g

D_∞h

423

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

424

Li₃

Lithium trimer

²B₂

C_2v

425

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

426

C₃

carbon trimer

¹Σ_g

D_∞h

427

C₃

carbon trimer

¹A₁

C_2v

428

C₃H₃

cyclopropenyl radical

²A^'

C_s

429

C₃H₄

cyclopropene

¹A₁

C_2v

430

CH₃CCH

propyne

¹A^'

C_3v

431

C₃H₅

Allyl radical

²A^"

C_s

432

CH₂CHCH₃

Propene

¹A^'

C_s

433

C₃H₇

n-Propyl radical

²A^"

C₁

434

C₃H₇⁺

cyclopropane, protonated

435

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

436

C₃H₈

Propane

¹A₁

C_2v

437

Si₃H₈

trisilane

438

LiCN

lithium cyanide

¹Σ

C*V LiCN

439

LiCN

lithium cyanide

¹A^'

C_s

440

LiCN

lithium cyanide

¹Σ

C*V LiNC

441

NaCN

Sodium Cyanide

¹Σ

C_∞v

442

NaCN

Sodium Cyanide

¹A

C_s

443

NaCN

Sodium Cyanide

¹Σ

C_∞v

444

KCN

Potassium cyanide

¹Σ

C_∞v

445

KCN

Potassium cyanide

¹Σ

C_∞v

446

KCN

Potassium cyanide

¹A^'

C_s

447

ZnCN

Zinc monocyanide

²Σ

C_∞v

448

ZnNC

Zinc isocyanide

²Σ

C_∞v

449

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

450

NCN

Cyanoimidogen

³Σ_g

D_∞h

451

NCN

Cyanoimidogen

¹Σ_g

D_∞h

452

N₃

azide radical

²Π_g

D_∞h

453

N₃⁺

azide cation

³Σ_g

D_∞h

454

N₃⁺

azide cation

³Σ

C_∞v

455

HCCN

cyanomethylene

³A^"

C_s

456

HCCN

cyanomethylene

³Σ

C_∞v

457

HCCN

cyanomethylene

458

HN₃⁺

Hydrazoic acid cation

459

HNCNH

diiminomethane

¹A

C₂

460

NH₂CN

cyanamide

¹A₁

C_2v

461

HNNNH⁺

1,2-Triazadienium

462

NH₂NN⁺

hydrazoic acid, protonated

463

CH₃CN

Acetonitrile

¹A₁

C_3v

464

CH₃CN^-

acetonitrile anion

²E

C_3v

465

CHNCH₂

2H-Azirine

466

CHNHCH

1H-Azirine

467

H₂CCNH

Ethenimine

468

H₂CNCH

methyleneaminomethylene

469

HCCNH₂

Ethynamine

470

HCNCH₂⁺

2H-Azirine cation

471

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

472

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

473

NH₂CNH⁺

cyanamide, cn protonated

474

NH₃CN⁺

cyanamide, amine protonated

475

CH₂CHNH

vinylazine

²A^"

CS cis

476

CH₂CHNH

vinylazine

²A^"

CS trans

477

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

478

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

479

CH₃CH₂NH₂

Ethylamine

480

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

481

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

482

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

483

Li₂O

dilithium oxide

¹Σ_g

D_∞h

484

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

485

Li₂S

dilithium sulfide

¹A₁

C_2v

486

Na₂O

disodium monoxide

¹Σ_g

Linear

487

Na₂O

disodium monoxide

¹A₁

C_2v

488

Na₂S

Sodium sulfide

489

Na₂S

Sodium sulfide

490

NaO₂

Sodium superoxide

491

CCO

Dicarbon monoxide

³Σ

C_∞v

492

CCO

Dicarbon monoxide

¹Π

C_∞v

493

NCO

isocyanato radical

²Π

C_∞v

494

N₂O

Nitrous oxide

¹Σ

C_∞v

495

N₂O^-

Nitrous oxide anion

²A^'

C_s

496

OCS

Carbonyl sulfide

¹Σ

C_∞v

497

CS₂

Carbon disulfide

¹Σ_g

D_∞h

498

TiO₂

Titanium dioxide

¹A₁

C_2v

499

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

500

OCSe

Carbonyl selenide

¹Σ

C_∞v

501

SCSe

Carbon sulfide selenide

502

CSe₂

Carbon diselenide

¹A₁

D_∞h

503

NO₂

Nitrogen dioxide

²A₁

C_2v

504

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

505

NSO

sulfinyl amidogen

506

SNO

Nitrogen oxide sulfide

507

O₃

Ozone

¹A₁

C_s

508

S₃

Sulfur trimer

¹A₁

C_2v

509

S₃

Sulfur trimer

510

S₃⁺

Sulfur trimer cation

²B₂

C_2v

511

SeO₂

Selenium dioxide

¹A₁

C_2v

512

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

513

HCCO

ketenyl radical

²Π

C_∞v

514

HCCO

ketenyl radical

²A^"

C_s

515

HCNO

fulminic acid

¹Σ

C_∞v

516

HCNO

fulminic acid

¹A^'

C_s

517

HNCS

Isothiocyanic acid

518

HSCN

thiocyanic acid

¹A^'

C_s

519

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

520

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

521

HOCO

Hydrocarboxyl radical

¹A^'

cis

522

HOCO

Hydrocarboxyl radical

¹A^'

trans

523

O₃H⁺

protonated ozone

¹A^'

C_s

524

O₃H⁺

protonated ozone

525

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

526

C₂H₂O

Oxirene

¹A₁

C_2v

527

CH₂CO

Ketene

¹A₁

C_2v

528

CH₂CS

Thioketene

529

Be(OH)₂

Beryllium hydroxide

530

Be(OH)₂

Beryllium hydroxide

531

NH₂NO

Nitrosamide

¹A

C₁

532

H₂COO

Dioxymethyl radical

²A^'

C_s

533

H₂COO⁺

dioxymethyl cation

²A^'

C_s

534

HCOOH

Formic acid

¹A^'

C_s

535

HCOOH

Formic acid

536

HSSSH

trisulfane

¹A^'

C_s

537

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

538

BH₃CO

Borane carbonyl

¹A₁

C_3v

539

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

540

CH₂COH⁺

ketene, protonated

541

CH₂NOH

formaldoxime

¹A^'

C_s

542

CH₃NO

nitrosomethane

¹A^'

C_s

543

CNOH₃

1,2-oxaziridine

¹A

C₁

544

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

545

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

546

CHSNH₂

thioformamide

547

NHCHSH

Methanimidothioic acid

548

C₂H₄O

Ethylene oxide

¹A₁

C_2v

549

C₂H₄O⁺

ethylene oxide cation

550

CH₃CHO

Acetaldehyde

¹A^'

C_s

551

CH₃CHO⁺

acetaldehyde cation

552

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

553

C₂H₄S

Thiirane

¹A₁

C_2v

554

CH₂CHSH

Ethenethiol

555

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

556

NH₂CHOH⁺

Formamide, O-protonated

557

CH₃SSH

Hydrogen methyl disulfide

558

HSCH₂SH

Methanedithiol

559

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

560

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

561

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

562

NH₂CH₂OH

aminomethanol

563

CH₃CH₂SH

ethanethiol

¹A^'

C_s

564

CH₃CH₂SH

ethanethiol

¹A

C₁

565

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

566

CH₃SCH₃⁺

dimethyl sulfide cation

567

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

568

CuF₂

Copper difluoride

²Π_g

D_∞h

569

CNF

iso cyanogen fluoride

¹Σ

C_∞v

570

BrCN

Cyanogen bromide

¹Σ

C_∞v

571

CaBr₂

Calcium dibromide

572

FCO

Carbonyl fluoride

²A^'

C_s

573

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

574

ClCO

carbonyl monochloride

²A^'

C_s

575

BF₂

Boron difluoride radical

²A₁

C_2v

576

FNS

Thionitrosyl fluoride

¹A^'

C_s

577

FSN

Thiazyl fluoride

¹A^'

C_s

578

OPCl

Phosphorus oxychloride

579

CF₂

Difluoromethylene

¹A₁

D_∞h

580

CFCl

chlorofluoromethylene

¹A^'

C_s

581

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

582

CBr₂

dibromomethylene

¹A₁

C_2v

583

CBr₂

dibromomethylene

³B₁

C_2v

584

OClO^-

Chlorine dioxide anion

¹A^'

C_s

585

ClSO

Sulfur chloride oxide

²A^"

C_s

586

BrOO

Bromine dioxide

587

OBrO

Bromine dioxide radical

²B₁

C_2v

588

PF₂

Phosphorus difluoride

589

FClO

chlorosyl fluoride

¹A^'

C_s

590

ClOF

Chlorine hypofluorite

¹A^'

C_s

591

SF₂

sulfur difluoride

¹A₁

C_2v

592

SCl₂

Sulfur dichloride

¹A₁

C_2v

593

SFCl

Sulfur chloride fluoride

594

HCCCl

Chloroacetylene

¹Σ

C_∞v

595

HCCBr

bromoacetylene

¹Σ

C_∞v

596

HFCO⁺

formyl fluoride cation

²A^'

C_s

597

CHCl₂

dichloromethyl radical

²B₁

C_2v

598

CHCl₂

dichloromethyl radical

²A^'

C_s

599

CHF₂⁺

difluoromethyl cation

600

CHFCl

Chlorofluoromethyl radical

601

CHFCl⁺

Chlorofluoromethyl cation

602

CHCl₂⁺

dichloromethyl cation

603

CHBr₂

dibromomethyl radical

604

NHF₂

difluoramine

605

NHCl₂

dichloroamine

606

SiH₂F₂

difluorosilane

607

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

608

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

609

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

610

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

611

CH₂FOH

fluoromethanol

612

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

613

CHClCH₃

1-chloroethyl radical

²A

C₁

614

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

615

C₄

Carbon tetramer

³Σ_g

D_∞h

616

C₄

Carbon tetramer

617

C₄H₂

Diacetylene

¹Σ_g

D_∞h

618

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

619

C₄H₄

Tetrahedrane

620

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

621

C₄H₈

methylcyclopropane

¹A^'

C_s

622

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

623

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

624

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

625

Li₃N

trilithium nitride

¹A^'

D_3h

626

Li₃N

trilithium nitride

¹A₁

C_3v

627

C₂N₂

Cyanogen

¹Σ_g

D_∞h

628

As₄

Arsenic tetramer

¹A₁

T_d

629

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

630

H₂CNCN

cyanamide, methylene

631

HNCCNH

Ethenediimine

632

CH₃N₃

methyl azide

¹A^'

C_s

633

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

634

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

635

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

636

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

637

H₂NCHCHNH₂

diaminoethylene

638

CH₇N₃

triaminomethane

639

C₄H₈

cyclobutane

¹A₁

D_2d

640

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

641

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

642

N(SiH₃)₃

trisilylamine

643

(CH₃)₃NH⁺

protonated trimethyl amine

644

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

645

C₃O

Tricarbon monoxide

¹Σ

C_∞v

646

ONNO

NO dimer

¹A_g

trans C2H

647

ONNO

NO dimer

¹A₁

cis C2V

648

S₂N₂

Disulfur dinitride

¹A_G

D_2h

649

CO₃

Carbon trioxide

¹A₁

C_2v

650

CS₃^--

Carbonotrithioate

651

NO₃^-

nitrate anion

¹A₁^'

D_3h

652

SO₃

Sulfur trioxide

¹A₁^'

D_3h

653

S₄

Sulfur tetramer

654

S₄

Sulfur tetramer

655

S₄

Sulfur tetramer

656

NH₂NO₂

nitramide

¹A^'

C_s

657

C₃H₂O

Propadienal

658

C₃H₂O

Propadienal

659

H₂SO₃

Sulfurous acid

¹A^'

C_s

660

CH₃NCO

methylisocyante

661

HOCH₂CN

cyanomethanol

662

CH₃NO₂

Methane, nitro-

¹A^'

C_s

663

NH₂COOH

Carbamic acid

¹A^'

C_s

664

NH₂COOH

Carbamic acid

¹A

C₁

665

H₃AlO₃

Aluminum hydroxide

666

NH₂CONH₂

Urea

¹A

C₂

667

NH₂CONH₂

Urea

¹A^'

C_s

668

NH₂CONH₂

Urea

¹A₁

C_2v

669

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

670

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

671

CH₃COCH₂

Acetonyl radical

²A^"

C_s

672

CH₂C(OH)NH₂

1-amino vinyl alchohol

673

CH₃C(OH)=NH

Ethaninidic acid

674

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

675

HCONHCH₃

N-methylformamide

¹A^'

CS cis

676

HCONHCH₃

N-methylformamide

¹A^'

CS trans

677

CH₃CSNH₂

Ethanethioamide

678

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

679

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

680

C₃H₅OH

Cyclopropanol

¹A

C₁

681

C₃H₆O

2-Propen-1-ol

¹A

C₁

682

C₃H₆O

Acetone enol

¹A^'

C_s

683

C₃H₆O

Oxetane

¹A₁

C_2v

684

C₃H₆O

Oxetane

¹A^'

C_s

685

CH₃CH₂CHO

Propanal

¹A^'

C_s

686

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

687

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

688

Li₂F₂

Lithium fluoride dimer

689

FNO₂

Nitryl fluoride

¹A₁

C_2v

690

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

691

ClONO

chlorine nitrite

¹A^'

CS cis

692

CF₂O⁺

Carbonic difluoride cation

693

BF₃⁺

boron trifluoride cation

²B₂

C_2v

694

BF₃⁺

boron trifluoride cation

695

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

696

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

697

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

698

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

699

CF₂Cl

difluorochloromethyl radical

700

SiF₃

Silicon trifluoride radical

²A₁

C_3v

701

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

702

CFCl₂

dichlorofluoromethyl radical

703

CBr₃

tribromomethyl radical

704

ClO₂F

Chloryl fluoride

¹A^'

C_s

705

ClOOCl

Dichlorine dioxide

¹A

C₂

706

SSCl₂

Thiothionyl chloride

707

NCl₃

nitrogen trichloride

¹A₁

C_3v

708

AsCl₃

Arsenous trichloride

¹A₁

C_3v

709

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

710

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

711

ClF₃

Chlorine trifluoride

¹A₁

C_2v

712

HClO₃

Chloric Acid

¹A^'

C_s

713

HClO₃

Chloric Acid

¹A

C₁

714

SiHF₃

trifluorosilane

715

CHFClBr

fluorochlorobromomethane

¹A

C₁

716

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

717

CHBr₂F

dibromofluoromethane

718

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

719

AsF₃H⁺

Arsenic trifluoride, protonated

720

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

721

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

722

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

723

CHBrCHBr

Ethene, 1,2-dibromo-, (E)-

724

CHBrCHBr

Ethene, 1,2-dibromo-, (Z)-

725

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

726

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

727

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

728

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

729

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

730

CH₂CHCH₂F

Allyl Fluoride

731

CH₃CHCHF

trans-1-Fluoro-1-propene

732

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

733

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

734

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

735

CH₂FCH₂CH₃

1-Fluoropropane

736

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

737

B₅H₉

pentaborane9

738

C₅H₄

pentatetraene

739

C₅H₆

Propellane

¹A₁

D_3h

740

C₅H₈

Bicyclo[1.1.1]pentane

741

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

742

CH₂N₄

1H-Tetrazole

¹A^'

C_s

743

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

744

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

745

C₄H₄N

pyrrolide radical

²A₂

C_2v

746

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

747

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

748

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

749

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

750

C₄H₅N

Pyrrole

¹A₁

C_2v

751

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

752

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

753

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

754

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

755

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

756

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

757

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

758

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

759

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

760

ONONO

Nitrosyl nitrite

¹A₁

C_2v

761

CHOOCHO

diformyl ether

762

C₃H₃NO

Oxazole

¹A^'

C_s

763

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

764

C₄H₄Se

selenophene

765

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

766

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

767

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

768

CH₂CHSCHCH₂

Divinyl sulfide

769

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

770

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

771

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

772

C₄H₁₀O

Methyl propyl ether

¹A

C₁

773

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

774

C₄H₉SH

1-Butanethiol

775

BrONO₂

Bromine nitrate

¹A^'

C_s

776

TiF₄

Titanium tetrafluoride

¹A₁

T_d

777

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

778

CBrCl₂F

bromodichlorofluoromethane

779

CBr₂ClF

dibromochlorofluoromethane

780

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

781

CFBr₃

fluorotribromomethane

¹A₁

C_3v

782

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

783

SiBr₄

Silicon tetrabromide

¹A₁

T_d

784

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

785

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

786

SeF₄

Selenium tetrafluoride

787

CH₂ClCCCl

1,3-dichloropropyne

788

CHCl₂CCH

3,3-dichloropropyne

789

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

790

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

791

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

792

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

793

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

794

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

795

C₂H₂N₂O

Furazan

796

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

797

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

798

C₆H₂

hexatriyne

¹Σ_g

D_∞h

799

C₆H₆

Prismane

800

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

801

C₆H₆

Benzvalene

¹A₁

C_2v

802

C₆H₆

Dewar Benzene

803

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

804

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

805

C₆H₈

(E)-hexa-2,3,4-triene

¹A^'

C_2h

806

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

807

C₆H₁₀

3-Hexyne

¹A₁

C_2v

808

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

809

C₆H₁₂

hex-1-ene

¹A^'

C_s

810

N₃P₃

1,3,5,2,4,6-Triazatriphosphorine

811

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

812

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

813

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

814

C₃H₂O₃

vinylene carbonate

815

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

816

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

817

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

818

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

819

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

820

C₅H₆O

2H-Pyran

821

C₅H₆O

Pentadienal

822

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

823

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

824

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

825

C₅H₈O

Cyclopentanone

¹A

C₂

826

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

827

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

828

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

829

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

830

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

831

C₄F₂

difluorobutadiyne

832

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

833

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

834

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

835

CFClCClF

trans-1,2-dichloro-1,2-difluoroethylene

¹A_G

C_2h

836

CFClCFCl

cis-1,2-dichloro-1,2-difluoroethylene

¹A₁

C_2v

837

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

838

SiF₅^-

silicon pentafluoride anion

839

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

840

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

841

CHFClCHClF

ethane, 1,2-dichloro-1,2-difluoro-

¹A_G

C_i

842

CHFClCHFCl

1,2-dichloro-1,2-difluoroethane RR

¹A

C₂

843

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

844

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

845

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

846

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

847

C₄H₈O₂

Butanoic acid

¹A

C₁

848

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

849

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

850

CH(CN)₃

tricyanomethane

851

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

852

C₅H₈O₂

Acetylacetone

¹A

C₂

853

C₆H₁₂O

Oxepane

854

F₂CCCF₂

tetrafluoroallene

855

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

856

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

857

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

858

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

859

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

860

SeF₆

Selenium hexafluoride

¹A_1G

O_h

861

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

862

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

863

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

864

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

865

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

866

S₄N₄

Tetrasulfur tetranitride

867

C₅H₉NO₂

Proline

¹A

C₁

868

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

869

C₆H₄Cl₂

1,4-dichlorobenzene

870

C₆H₅NO

nitrosobenzene

¹A^'

C_s

871

C(CN)₄

tetracyanomethane

¹A₁

T_d

872

C₃F₆

hexafluoropropene

873

C₈H₁₈O

1-Octanol

874

C₁₀H₈

Azulene

¹A₁

C_2v

875

C₁₀H₈

naphthalene

¹A_g

D_2h

876

C₁₂H₈

biphenylene

¹A_g

D_2h

877

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	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	NaH⁺	sodium hydride cation	nah+
26	KH⁺	Potassium 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	Ga	Gallium atom	ga
54	Ga^-	Gallium atom anion	ga-
55	Ga⁺	Gallium atom cation	ga+
56	BH^-	boron monohydride anion	bh-
57	BH⁺	boron monohydride cation	bh+
58	AlH	aluminum monohydride	alh
59	AlH^-	aluminum monohydride anion	alh-
60	AlH⁺	aluminum monohydride cation	alh+
61	GaH	Gallium monohydride	gah
62	BH₂	boron dihydride	bh2
63	BH₂^-	boron dihydride anion	bh2-
64	BH₂⁺	Boron dihydride cation	bh2+
65	AlH₂	aluminum dihydride	alh2
66	AlH₂^-	aluminum dihydride anion	alh2-
67	AlH₂⁺	aluminum dihydride cation	alh2+
68	BH₃	boron trihydride	bh3
69	BH₃^-	boron trihydride anion	bh3-
70	AlH₃⁺	aluminum trihydride cation	alh3+
71	GaH₃	Gallium trihydride	gah3
72	AlH₄^-	Aluminum tetrahydride anion	alh4-
73	C^-	Carbon atom anion	c-
74	C⁺	Carbon atom cation	c+
75	Si	Silicon atom	si
76	Si⁺	Silicon atom cation	si+
77	Ti	Titanium atom	ti
78	Ti^-	Titanium atom anion	ti-
79	Ti⁺	Titanium atom cation	ti+
80	Ge	Germanium atom	ge
81	Ge^-	Germanium anion	ge-
82	Ge⁺	Germanium cation	ge+
83	Sn	Tin atom	sn
84	Sn⁺	Tin cation	sn+
85	CH	Methylidyne	ch
86	CH^-	methylidyne anion	ch-
87	CH⁺	Methylidyne cation	ch+
88	SiH^-	silicon monohydride anion	sih-
89	SiH₂^-	silicon dihydride anion	sih2-
90	SiH₂⁺	silicon dihydride cation	sih2+
91	GeH₂^-	germylene anion	geh2-
92	SiH₃^-	Silyl anion	sih3-
93	GeH₃	Germyl radical	geh3
94	GeH₃⁺	germyl cation	geh3+
95	CD₄	methane-d4	cd4
96	CH₂D₂	methane-d2	ch2d2
97	CH₃D	methane-d	ch3d
98	CH₄⁺	Methane cation	ch4+
99	CHD₃	methane-d3	chd3
100	SiH₄⁺	Silane cation	sih4+
101	SnH₄	Stannane	snh4
102	N^-	Nitrogen atom anion	n-
103	N⁺	Nitrogen atom cation	n+
104	P^-	Phosphorus atom anion	p-
105	P⁺	Phosphorus atom cation	p+
106	Sb	Antimony atom	sb
107	NH	Imidogen	nh
108	NH^-	Imidogen anion	nh-
109	NH⁺	imidogen cation	nh+
110	PH^-	phosphorus monohydride anion	ph-
111	PH⁺	phosphorus monohydride cation	ph+
112	AsH	Arsenic monohydride	ash
113	AsH⁺	Arsenic monohydride cation	ash+
114	SbH	Antimony monohydride	sbh
115	ND₂	Amidogen-d2	nd2
116	NH₂^-	amino anion	nh2-
117	PH₂	Phosphino radical	ph2
118	PH₂^-	Phosphino anion	ph2-
119	PH₂⁺	Phosphino cation	ph2+
120	AsH₂	Arsenic dihydride	ash2
121	AsH₂⁺	Arsenic dihydride cation	ash2+
122	ND₃	Ammonia-d3	nd3
123	AsH₃⁺	Arsine cation	ash3+
124	SbH₃	Stibine	sbh3
125	AsH₄⁺	Arsonium	ash4+
126	O^-	Oxygen atom anion	o-
127	O⁺	Oxygen atom cation	o+
128	Cr	Chromium atom	cr
129	Te	Tellurium atom	te
130	Te⁺	Tellurium atom cation	te+
131	DO	Hydroxyl-d	od
132	DS	Mercapto-d	ds
133	TeH	Telluryl radical	teh
134	D₂O	Deuterium oxide	d2o
135	D₂S	Hydrogen sulfide-d2	d2s
136	H₂S^-	Hydrogen sulfide anion	h2s-
137	H₂Te	Hydrogen Telluride	h2te
138	Mn	Manganese atom	mn
139	I	Iodine atom	iodine
140	I^-	Iodine atom anion	iodine-
141	I⁺	Iodine atom cation	iodine+
142	DF	Hydrofluoric acid-d	df
143	HF^-	hydrogen fluoride anion	hf-
144	HF⁺	hydrogen fluoride cation	hf+
145	DCl	Hydrochloric acid-d	dcl
146	HCl	Hydrogen chloride	hcl
147	HCl^-	hydrogen chloride anion	hcl-
148	HI	Hydrogen iodide	hi
149	HI⁺	Hydrogen iodide cation	hi+
150	H₂F⁺	dihydrogen fluoride cation	h2f+
151	H₂I⁺	Iodonium	h2i+
152	Ne^-	Neon atom anion	ne-
153	Ne⁺	Neon atom cation	ne+
154	Ar	Argon atom	ar
155	Ar^-	Argon atom anion	ar-
156	Ar⁺	Argon atom cation	ar+
157	Fe	Iron atom	fe
158	Xe	Xenon atom	xe
159	NeH⁺	neon hydrogen cation	neh+
160	XeH⁺	Xenon, protonated	xeh+
161	Co	Cobalt atom	cobalt
162	Ni	Nickel atom	ni
163	Li₂	Lithium diatomic	li2
164	Li₂^-	lithium diatomic anion	li2-
165	NaLi	lithium sodium	lina
166	NaLi^-	lithium sodium anion	lina-
167	NaLi⁺	lithium sodium cation	lina+
168	LiK	Lithium Potassium	lik
169	Na₂	Sodium diatomic	na2
170	NaK	Sodium Potassium	nak
171	K₂	Potassium diatomic	k2
172	Cu₂	Copper diatomic	cu2
173	LiBe	Lithium Beryllium	libe
174	LiMg	Lithium magnesium	limg
175	NaBe	Sodium Beryllium	nabe
176	NaMg	Sodium Magnesium	namg
177	Be₂^-	Beryllium diatomic anion	be2-
178	Be₂⁺	Beryllium diatomic cation	be2+
179	Mg₂^-	magnesium diatomic anion	mg2-
180	Mg₂⁺	magnesium diatomic cation	mg2+
181	B₂^-	Boron diatomic anion	b2-
182	Al₂	Aluminum diatomic	al2
183	Al₂^-	aluminum diatomic anion	al2-
184	Al₂⁺	aluminum diatomic cation	al2+
185	LiBH₄	Lithium borohydride	libh4
186	Al₂H₆	dialane	al2h6
187	LiC	Lithium Carbide	lic
188	BC	boron monocarbide	bc
189	BC^-	boron monocarbide anion	bc-
190	BC⁺	boron monocarbide cation	bc+
191	C₂^-	carbon diatomic anion	c2-
192	SiC^-	silicon monocarbide anion	sic-
193	SiC⁺	silicon monocarbide cation	sic+
194	Si₂	Silicon diatomic	si2
195	Si₂^-	silcon diatomic anion	si2-
196	Si₂⁺	silcon diatomic cation	si2+
197	GeC	Germanium monocarbide	gec
198	Ge₂	Germanium diatomic	ge2
199	C₂H⁺	Ethynyl cation	c2h+
200	ZnCH₂	Zinc methylene	znch2
201	C₂H₂	Acetylene	c2h2
202	CCH₂	vinylidene	vinylidene
203	Si₂H₂	disilyne	si2h2
204	CuCH₃	monomethyl copper	cuch3
205	ZnCH₃	Zinc monomethyl	znch3
206	C₂H₄	Ethylene	c2h4
207	CH₃CH	methylmethylene	ch3ch
208	CH₂SiH₂	silaethylene	ch2sih2
209	C₂H₅^-	Ethyl anion	c2h5-
210	C₂H₅⁺	Ethyl cation	c2h5+
211	C₂H₆⁺	ethane cation	c2h6+
212	CH₃SiH₃	methyl silane	ch3sih3
213	GeH₃CH₃	methyl germane	geh3ch3
214	C₂H₇⁺	Ethane, protonated	c2h7+
215	LiN	Lithium Nitride	lin
216	LiN⁺	Lithium Nitride cation	lin+
217	BeN	Beryllium mononitride	ben
218	BeN^-	Beryllium mononitride anion	ben-
219	BN^-	boron nitride anion	bn-
220	AlN^-	aluminum mononitride anion	aln-
221	AlN⁺	aluminum mononitride cation	aln+
222	GaN	Gallium mononitride	gan
223	BN⁺	boron nitride cation	bn+
224	AlN	Aluminum nitride	aln
225	CN⁺	Cyano cation	cn+
226	CP	Carbon monophosphide	cp
227	CP^-	carbon monophosphide anion	cp-
228	CP⁺	carbon monophosphide cation	cp+
229	SiN	Silicon nitride	sin
230	SiN^-	silicon mononitride anion	sin-
231	SiN⁺	silicon mononitride cation	sin+
232	SiP^-	Silicon monophosphide anion	sip-
233	SiP⁺	Silicon monophosphide cation	sip+
234	TiN	Titanium mononitride	tin
235	PN	Phosphorus mononitride	pn
236	PN^-	phosphorus nitride anion	pn-
237	PN⁺	phosphorus nitride cation	pn+
238	P₂^-	phosphorus diatomic anion	p2-
239	P₂⁺	phosphorus diatomic cation	p2+
240	AsN	Arsenic mononitride	asn
241	AsP	Arsenic monophosphide	asp
242	SbN	Antimony nitride	sbn
243	As₂	Arsenic diatomic	as2
244	HNB	hydrogen nitrogen boron	hnb
245	HNC	hydrogen isocyanide	hnc
246	HCN^-	Hydrogen cyanide anion	hcn-
247	HCP	Phosphaethyne	hcp
248	HCP⁺	Phosphaethyne cation	hcp+
249	NNH	Dinitrogen monohydride	nnh
250	HPO	Hydrogen phosphorus oxide	hpo
251	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
252	CNH₂	Aminomethylidyne radical	cnh2
253	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
254	H₂CN	Dihydrogen cyanide radical	h2cn
255	H₂CN⁺	hydrocyanonium cation	h2cn+
256	HCNH	methyleneazane	hcnh
257	HCNH⁺	N-protonated HCN	hcnh+
258	H₂NN	Isodiazene	h2nn
259	CH₂PH	Phosphaethene	ch3p
260	P₂H₄	Diphosphine	p2h4
261	CH₃PH₂	Methyl phosphine	ch3ph2
262	CH₃NH₃⁺	protonated methylamine	ch3nh3+
263	LiO^-	lithium oxide anion	lio-
264	LiO⁺	lithium oxide cation	lio+
265	NaO^-	sodium oxide anion	nao-
266	NaO⁺	sodium oxide cation	nao+
267	CuO	Copper Monoxide	cuo
268	LiSe	Lithium monoselenide	lise
269	BeO	beryllium oxide	beo
270	BeO^-	Beryllium monoxide anion	beo-
271	BeO⁺	Beryllium monoxide cation	beo+
272	BeS	beryllium sulfide	bes
273	MgO	magnesium oxide	mgo
274	MgO^-	magnesium oxide anion	mgo-
275	MgO⁺	magnesium oxide cation	mgo+
276	MgS	magnesium sulfide	mgs
277	MgS^-	magnesium sulfide anion	mgs-
278	MgS⁺	magnesium sulfide cation	mgs+
279	ZnO	zinc monoxide	zno
280	ZnS	Zinc sulfide	zns
281	BeS^-	Beryllium monosulfide anion	bes-
282	BeS⁺	Beryllium monosulfide cation	bes+
283	BO^-	boron monoxide anion	bo-
284	AlO	Aluminum monoxide	alo
285	AlO^-	Aluminum monoxide anion	alo-
286	AlO⁺	aluminum monoxide cation	alo+
287	BS	boron sulfide	bs
288	BS^-	boron monosulfide anion	bs-
289	BS⁺	boron monosulfide cation	bs+
290	AlS	Aluminum sulfide	als
291	AlS^-	aluminum monosulfide anion	als-
292	AlS⁺	aluminum monosulfide cation	als+
293	GaO	Gallium monoxide	gao
294	GaS	Gallium monosulfide	gas
295	BO⁺	boron monoxide cation	bo+
296	CS	carbon monosulfide	cs
297	CS^-	carbon monosulfide anion	cs-
298	CS⁺	carbon monosulfide cation	cs+
299	SiO	Silicon monoxide	sio
300	SiO^-	silicon monoxide anion	sio-
301	SiO⁺	silicon monoxide cation	sio+
302	SiS	silicon monosulfide	sis
303	SiS^-	silicon monosulfide anion	sis-
304	SiS⁺	silicon monosulfide cation	sis+
305	CSe	Carbon monoselenide	cse
306	CSe^-	Carbon monoselenide anion	cse-
307	CSe⁺	Carbon monoselenide cation	cse+
308	GeSe	Germanium monoselenide	gese
309	NS^-	nitrogen sulfide anion	ns-
310	NS⁺	nitrogen sulfide cation	ns+
311	PO^-	phosphorus monoxide anion	po-
312	PO⁺	phosphorus monoxide cation	po+
313	PS^-	phosphorus monosulfide anion	ps-
314	PS⁺	phosphorus monosulfide cation	ps+
315	AsO	Arsenic monoxide	aso
316	O₂^--	dioxygen dianion	o2--
317	SO^-	sulfur monoxide anion	so-
318	S₂^-	sulfur diatomic anion	s2-
319	S₂⁺	sulfur diatomic cation	s2+
320	SeO^-	selenium monoxide anion	seo-
321	SeO⁺	selenium monoxide cation	seo+
322	SeS	Selenium monosulfide	ses
323	SeS^-	selenium monosulfide anion	ses-
324	SeS⁺	selenium monosulfide cation	ses+
325	TeO	Tellurium monoxide	teo
326	Se₂	Selenium diatomic	se2
327	Se₂^-	selenium diatomic anion	se2-
328	Se₂⁺	selenium diatomic cation	se2+
329	Te₂	Tellurium diatomic	te2
330	NaOH	sodium hydroxide	naoh
331	MgOH	magnesium hydroxide	mgoh
332	CaOH	Calcium monohydroxide	caoh
333	HBS	hydrogen boron sulfide	hbs
334	HCO	Formyl radical	hco
335	HCO⁺	Formyl cation	hco+
336	HCS	Thioformyl radical	hcs
337	HCS^-	Thioformyl anion	hcs-
338	HCS⁺	Thioformyl cation	hcs+
339	HNO	Nitrosyl hydride	hno
340	HNO^-	Nitrosyl hydride anion	hno-
341	HNS	Sulfur imide	hns
342	HNS^-	Sulfur imide anion	hns-
343	HO₂^-	Hydroperoxy anion	ho2-
344	HS₂	Thiosulfeno radical	hs2
345	HOCH	hydroxycarbene	hoch
346	H₂CSe	Selenoformaldehyde	h2cse
347	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
348	H₂Se₂	hydrogen diselenide	h2se2
349	CH₃O	Methoxy radical	ch3o
350	CH₃S	thiomethoxy	ch3s
351	NH₃O	Ammonia Oxide	nh3o
352	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
353	CH₃OH⁺	Methyl alcohol cation	ch3oh+
354	CH₃SeH	Methane selenol	ch3seh
355	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
356	H₂ONH₃	Water Ammonia Dimer	h2onh3
357	LiCl^-	lithium chloride anion	licl-
358	LiCl⁺	lithium chloride cation	licl+
359	NaF^-	sodium fluoride anion	naf-
360	KF	Potassium Fluoride	kf
361	NaCl^-	sodium chloride anion	nacl-
362	NaCl⁺	sodium chloride cation	nacl+
363	KCl	Potassium Chloride	kcl
364	CuF	Copper monofluoride	cuf
365	LiBr^-	lithium bromide anion	libr-
366	LiBr⁺	lithium bromide cation	libr+
367	CuCl	Copper monochloride	cucl
368	NaBr	Sodium Bromide	nabr
369	NaBr^-	sodium bromide anion	nabr-
370	NaBr⁺	sodium bromide cation	nabr+
371	KBr	Potassium Bromide	kbr
372	LiI	Lithium Iodide	lii
373	NaI	Sodium Iodide	nai
374	KI	Potassium Iodide	ki
375	LiF^-	lithium fluoride anion	lif-
376	BeF	Beryllium monofluoride	bef
377	BeF^-	Beryllium monofluoride anion	bef-
378	BeF⁺	Beryllium monofluoride cation	bef+
379	BeCl	beryllium monochloride	becl
380	MgF	Magnesium monofluoride	mgf
381	MgF^-	magnesium fluoride anion	mgf-
382	CaF	Calcium monofluoride	caf
383	MgCl	magnesium monochloride	mgcl
384	MgCl^-	magnesium monochloride anion	mgcl-
385	MgCl⁺	magnesium monochloride cation	mgcl+
386	CaCl	calcium monochloride	cacl
387	ZnF^-	Zinc monofluoride anion	znf-
388	ZnF⁺	Zinc monofluoride cation	znf+
389	ZnCl	Zinc monochloride	zncl
390	BeCl^-	beryllium monochloride anion	becl-
391	BeCl⁺	beryllium monochloride cation	becl+
392	BF	Boron monofluoride	bf
393	BF^-	Boron monofluoride anion	bf-
394	BF⁺	Boron monofluoride cation	bf+
395	AlF	Aluminum monofluoride	alf
396	AlF^-	Aluminum monofluoride anion	alf-
397	AlF⁺	Aluminum monofluoride cation	alf+
398	BCl	boron monochloride	bcl
399	BCl^-	boron monochloride anion	bcl-
400	BCl⁺	boron monochloride cation	bcl+
401	AlCl^-	aluminum monochloride anion	alcl-
402	AlCl⁺	aluminum monochloride cation	alcl+
403	BBr	Boron monobromide	bbr
404	GaF	Gallium monofluoride	gaf
405	GaCl	Gallium monochloride	gacl
406	AlI	Aluminum monoiodide	ali
407	GaBr	Gallium monobromide	gabr
408	CF^-	carbon monofluoride anion	cf-
409	CF⁺	carbon monofluoride cation	cf+
410	CCl	carbon monochloride	ccl
411	CCl^-	carbon monochloride anion	ccl-
412	CCl⁺	carbon monochloride cation	ccl+
413	SiF^-	silicon monofluoride anion	sif-
414	SiCl	Clorosilylidyne	sicl
415	SiCl^-	silicon monochloride anion	sicl-
416	SiCl⁺	silicon monochloride cation	sicl+
417	GeF	Germanium monofluoride	gef
418	GeCl	Germanium monochloride	gecl
419	NF	nitrogen fluoride	nf
420	NF^-	nitrogen monofluorine anion	nf-
421	NF⁺	nitrogen monofluoirde cation	nf+
422	NCl^-	nitrogen monochloride anion	ncl-
423	NCl⁺	nitrogen monochloride cation	ncl+
424	PF	phosphorus monofluoride	pf
425	PF^-	phosphorus monofluoride anion	pf-
426	PF⁺	phosphorus monofluoride cation	pf+
427	PCl	phosphorus chloride	pcl
428	PCl^-	phosphorus monochloride anion	pcl-
429	PCl⁺	phosphorus monochloride cation	pcl+
430	NBr	nitrogen monobromide	nbr
431	SbF	Antimony monofluoride	sbf
432	SbCl	Antimony monochloride	sbcl
433	FO^-	flourine oxide anion	fo-
434	FO⁺	fluorine monoxide cation	fo+
435	ClO	Monochlorine monoxide	clo
436	ClO^-	chlorine monoxide anion	clo-
437	ClO⁺	chlorine monoxide cation	clo+
438	SF^-	sulfur monofluoride anion	sf-
439	SF⁺	sulfur monofluoride cation	sf+
440	SCl^-	sulfur monochloride anion	scl-
441	SCl⁺	sulfur monochloride cation	scl+
442	BrO^-	Bromine monoxide anion	bro-
443	BrO⁺	Bromine monoxide cation	bro+
444	SBr	Sulfur monobromide radical	sbr
445	SBr⁺	Sulfur monobromide cation	sbr+
446	IO	Iodine monoxide	io
447	SeBr	Selenium monobromide	sebr
448	ClF^-	clorine monofluoride anion	clf-
449	BrF^-	bromine fluoride anion	brf-
450	BrF⁺	bromine fluoride cation	brf+
451	BrCl^-	bromine chloride anion	brcl-
452	BrCl⁺	bromine chloride cation	brcl+
453	IF	Iodine monofluoride	if
454	ICl	Iodine monochloride	icl
455	IBr	Iodine monobromide	ibr
456	I₂	Iodine diatomic	i2
457	I₂⁺	Iodine diatomic cation	i2+
458	HCCl	Chloromethylene	hccl
459	HSiF	fluorosilylene	hsif
460	HSiCl	Chlorosilylene	hsicl
461	HSiBr	monobromosilylene	hsibr
462	CHBr	bromomethylene	chbr
463	HOF	Hypofluorous acid	hfo
464	DOCl	Hypochlorous acid-d	docl
465	HOBr	Hypobromous acid	hobr
466	HOBr⁺	Hypobromous acid cation	hobr+
467	HOI	Hypoiodous acid	hoi
468	FHF	Hydrogen difluoride	fhf
469	FHF^-	Hydrogen difluoride anion	fhf-
470	NH₂F	monofluoroamine	nh2f
471	H₂F₂	Hydrogen fluoride dimer	h2f2
472	CD₃F	methylfluoride-d3	cd3f
473	CD₃Cl	methyl chloride d3	cd3cl
474	CH₃Cl⁺	Methyl chloride cation	ch3cl+
475	SiH₃F	monofluorosilane	sih3f
476	GeH₃F	monofluorogermane	geh3f
477	GeH₃Cl	monochlorogermane	geh3cl
478	CH₃I	methyl iodide	ch3i
479	SiH₃I	Silyl Iodide	sih3i
480	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
481	Ne₂	Neon diatomic	ne2
482	C₃⁺	carbon trimer cation	c3+
483	SiC₂	Silicon dicarbide	sic2
484	C₃H₃	Propargyl radical	propargyl
485	C₃H₃^-	Propargyl anion	c3h3-
486	C₃H₃⁺	cyclopropenyl cation	cpr+
487	C₃H₃⁺	Propargyl cation	c3h3+
488	CH₂CCH₂	allene	allene
489	C₃H₅⁺	Allyl cation	allyl+
490	CH₃CHCH	1-propenyl radical	ch3chch
491	Zn(CH₃)₂	dimethyl zinc	dmz
492	C₃H₆	Cyclopropane	c3h6
493	CH₃CHCH₃	Isopropyl radical	isopropyl
494	SiH₂(CH₃)₂	dimethylsilane	dms
495	CuCN	Copper cyanide	cucn
496	AlCN	Aluminum monocyanide	alcn
497	AlNC	Aluminum isocyanide	alnc
498	CNN	Diazocarbene	cnn
499	N₃^-	azide anion	n3-
500	HCNN	diazomethyl radical	hcnn

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

Gallium atom

Ga^-

Gallium atom anion

ga-

Ga⁺

Gallium atom cation

ga+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

GaH

Gallium monohydride

gah

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Germanium atom

Ge^-

Germanium anion

ge-

Ge⁺

Germanium cation

ge+

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

GeH₃

Germyl radical

geh3

GeH₃⁺

germyl cation

geh3+

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

100

SiH₄⁺

Silane cation

sih4+

101

SnH₄

Stannane

snh4

102

N^-

Nitrogen atom anion

103

N⁺

Nitrogen atom cation

104

P^-

Phosphorus atom anion

105

P⁺

Phosphorus atom cation

106

Antimony atom

107

Imidogen

108

NH^-

Imidogen anion

nh-

109

NH⁺

imidogen cation

nh+

110

PH^-

phosphorus monohydride anion

ph-

111

PH⁺

phosphorus monohydride cation

ph+

112

AsH

Arsenic monohydride

ash

113

AsH⁺

Arsenic monohydride cation

ash+

114

SbH

Antimony monohydride

sbh

115

ND₂

Amidogen-d2

nd2

116

NH₂^-

amino anion

nh2-

117

PH₂

Phosphino radical

ph2

118

PH₂^-

Phosphino anion

ph2-

119

PH₂⁺

Phosphino cation

ph2+

120

AsH₂

Arsenic dihydride

ash2

121

AsH₂⁺

Arsenic dihydride cation

ash2+

122

ND₃

Ammonia-d3

nd3

123

AsH₃⁺

Arsine cation

ash3+

124

SbH₃

Stibine

sbh3

125

AsH₄⁺

Arsonium

ash4+

126

O^-

Oxygen atom anion

127

O⁺

Oxygen atom cation

128

Chromium atom

129

Tellurium atom

130

Te⁺

Tellurium atom cation

te+

131

Hydroxyl-d

132

Mercapto-d

133

TeH

Telluryl radical

teh

134

D₂O

Deuterium oxide

d2o

135

D₂S

Hydrogen sulfide-d2

d2s

136

H₂S^-

Hydrogen sulfide anion

h2s-

137

H₂Te

Hydrogen Telluride

h2te

138

Manganese atom

139

Iodine atom

iodine

140

I^-

Iodine atom anion

iodine-

141

I⁺

Iodine atom cation

iodine+

142

Hydrofluoric acid-d

143

HF^-

hydrogen fluoride anion

hf-

144

HF⁺

hydrogen fluoride cation

hf+

145

DCl

Hydrochloric acid-d

dcl

146

HCl

Hydrogen chloride

hcl

147

HCl^-

hydrogen chloride anion

hcl-

148

Hydrogen iodide

149

HI⁺

Hydrogen iodide cation

hi+

150

H₂F⁺

dihydrogen fluoride cation

h2f+

151

H₂I⁺

Iodonium

h2i+

152

Ne^-

Neon atom anion

ne-

153

Ne⁺

Neon atom cation

ne+

154

Argon atom

155

Ar^-

Argon atom anion

ar-

156

Ar⁺

Argon atom cation

ar+

157

Iron atom

158

Xenon atom

159

NeH⁺

neon hydrogen cation

neh+

160

XeH⁺

Xenon, protonated

xeh+

161

Cobalt atom

cobalt

162

Nickel atom

163

Li₂

Lithium diatomic

li2

164

Li₂^-

lithium diatomic anion

li2-

165

NaLi

lithium sodium

lina

166

NaLi^-

lithium sodium anion

lina-

167

NaLi⁺

lithium sodium cation

lina+

168

LiK

Lithium Potassium

lik

169

Na₂

Sodium diatomic

na2

170

NaK

Sodium Potassium

nak

171

K₂

Potassium diatomic

172

Cu₂

Copper diatomic

cu2

173

LiBe

Lithium Beryllium

libe

174

LiMg

Lithium magnesium

limg

175

NaBe

Sodium Beryllium

nabe

176

NaMg

Sodium Magnesium

namg

177

Be₂^-

Beryllium diatomic anion

be2-

178

Be₂⁺

Beryllium diatomic cation

be2+

179

Mg₂^-

magnesium diatomic anion

mg2-

180

Mg₂⁺

magnesium diatomic cation

mg2+

181

B₂^-

Boron diatomic anion

b2-

182

Al₂

Aluminum diatomic

al2

183

Al₂^-

aluminum diatomic anion

al2-

184

Al₂⁺

aluminum diatomic cation

al2+

185

LiBH₄

Lithium borohydride

libh4

186

Al₂H₆

dialane

al2h6

187

LiC

Lithium Carbide

lic

188

boron monocarbide

189

BC^-

boron monocarbide anion

bc-

190

BC⁺

boron monocarbide cation

bc+

191

C₂^-

carbon diatomic anion

c2-

192

SiC^-

silicon monocarbide anion

sic-

193

SiC⁺

silicon monocarbide cation

sic+

194

Si₂

Silicon diatomic

si2

195

Si₂^-

silcon diatomic anion

si2-

196

Si₂⁺

silcon diatomic cation

si2+

197

GeC

Germanium monocarbide

gec

198

Ge₂

Germanium diatomic

ge2

199

C₂H⁺

Ethynyl cation

c2h+

200

ZnCH₂

Zinc methylene

znch2

201

C₂H₂

Acetylene

c2h2

202

CCH₂

vinylidene

203

Si₂H₂

disilyne

si2h2

204

CuCH₃

monomethyl copper

cuch3

205

ZnCH₃

Zinc monomethyl

znch3

206

C₂H₄

Ethylene

c2h4

207

CH₃CH

methylmethylene

ch3ch

208

CH₂SiH₂

silaethylene

ch2sih2

209

C₂H₅^-

Ethyl anion

c2h5-

210

C₂H₅⁺

Ethyl cation

c2h5+

211

C₂H₆⁺

ethane cation

c2h6+

212

CH₃SiH₃

methyl silane

ch3sih3

213

GeH₃CH₃

methyl germane

geh3ch3

214

C₂H₇⁺

Ethane, protonated

c2h7+

215

LiN

Lithium Nitride

lin

216

LiN⁺

Lithium Nitride cation

lin+

217

BeN

Beryllium mononitride

ben

218

BeN^-

Beryllium mononitride anion

ben-

219

BN^-

boron nitride anion

bn-

220

AlN^-

aluminum mononitride anion

aln-

221

AlN⁺

aluminum mononitride cation

aln+

222

GaN

Gallium mononitride

gan

223

BN⁺

boron nitride cation

bn+

224

AlN

Aluminum nitride

aln

225

CN⁺

Cyano cation

cn+

226

Carbon monophosphide

227

CP^-

carbon monophosphide anion

cp-

228

CP⁺

carbon monophosphide cation

cp+

229

SiN

Silicon nitride

sin

230

SiN^-

silicon mononitride anion

sin-

231

SiN⁺

silicon mononitride cation

sin+

232

SiP^-

Silicon monophosphide anion

sip-

233

SiP⁺

Silicon monophosphide cation

sip+

234

TiN

Titanium mononitride

tin

235

Phosphorus mononitride

236

PN^-

phosphorus nitride anion

pn-

237

PN⁺

phosphorus nitride cation

pn+

238

P₂^-

phosphorus diatomic anion

p2-

239

P₂⁺

phosphorus diatomic cation

p2+

240

AsN

Arsenic mononitride

asn

241

AsP

Arsenic monophosphide

asp

242

SbN

Antimony nitride

sbn

243

As₂

Arsenic diatomic

as2

244

HNB

hydrogen nitrogen boron

hnb

245

HNC

hydrogen isocyanide

hnc

246

HCN^-

Hydrogen cyanide anion

hcn-

247

HCP

Phosphaethyne

hcp

248

HCP⁺

Phosphaethyne cation

hcp+

249

NNH

Dinitrogen monohydride

nnh

250

HPO

Hydrogen phosphorus oxide

hpo

251

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

252

CNH₂

Aminomethylidyne radical

cnh2

253

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

254

H₂CN

Dihydrogen cyanide radical

h2cn

255

H₂CN⁺

hydrocyanonium cation

h2cn+

256

HCNH

methyleneazane

hcnh

257

HCNH⁺

N-protonated HCN

hcnh+

258

H₂NN

Isodiazene

h2nn

259

CH₂PH

Phosphaethene

ch3p

260

P₂H₄

Diphosphine

p2h4

261

CH₃PH₂

Methyl phosphine

ch3ph2

262

CH₃NH₃⁺

protonated methylamine

ch3nh3+

263

LiO^-

lithium oxide anion

lio-

264

LiO⁺

lithium oxide cation

lio+

265

NaO^-

sodium oxide anion

nao-

266

NaO⁺

sodium oxide cation

nao+

267

CuO

Copper Monoxide

cuo

268

LiSe

Lithium monoselenide

lise

269

BeO

beryllium oxide

beo

270

BeO^-

Beryllium monoxide anion

beo-

271

BeO⁺

Beryllium monoxide cation

beo+

272

BeS

beryllium sulfide

bes

273

MgO

magnesium oxide

mgo

274

MgO^-

magnesium oxide anion

mgo-

275

MgO⁺

magnesium oxide cation

mgo+

276

MgS

magnesium sulfide

mgs

277

MgS^-

magnesium sulfide anion

mgs-

278

MgS⁺

magnesium sulfide cation

mgs+

279

ZnO

zinc monoxide

zno

280

ZnS

Zinc sulfide

zns

281

BeS^-

Beryllium monosulfide anion

bes-

282

BeS⁺

Beryllium monosulfide cation

bes+

283

BO^-

boron monoxide anion

bo-

284

AlO

Aluminum monoxide

alo

285

AlO^-

Aluminum monoxide anion

alo-

286

AlO⁺

aluminum monoxide cation

alo+

287

boron sulfide

288

BS^-

boron monosulfide anion

bs-

289

BS⁺

boron monosulfide cation

bs+

290

AlS

Aluminum sulfide

als

291

AlS^-

aluminum monosulfide anion

als-

292

AlS⁺

aluminum monosulfide cation

als+

293

GaO

Gallium monoxide

gao

294

GaS

Gallium monosulfide

gas

295

BO⁺

boron monoxide cation

bo+

296

carbon monosulfide

297

CS^-

carbon monosulfide anion

cs-

298

CS⁺

carbon monosulfide cation

cs+

299

SiO

Silicon monoxide

sio

300

SiO^-

silicon monoxide anion

sio-

301

SiO⁺

silicon monoxide cation

sio+

302

SiS

silicon monosulfide

sis

303

SiS^-

silicon monosulfide anion

sis-

304

SiS⁺

silicon monosulfide cation

sis+

305

CSe

Carbon monoselenide

cse

306

CSe^-

Carbon monoselenide anion

cse-

307

CSe⁺

Carbon monoselenide cation

cse+

308

GeSe

Germanium monoselenide

gese

309

NS^-

nitrogen sulfide anion

ns-

310

NS⁺

nitrogen sulfide cation

ns+

311

PO^-

phosphorus monoxide anion

po-

312

PO⁺

phosphorus monoxide cation

po+

313

PS^-

phosphorus monosulfide anion

ps-

314

PS⁺

phosphorus monosulfide cation

ps+

315

AsO

Arsenic monoxide

aso

316

O₂^--

dioxygen dianion

o2--

317

SO^-

sulfur monoxide anion

so-

318

S₂^-

sulfur diatomic anion

s2-

319

S₂⁺

sulfur diatomic cation

s2+

320

SeO^-

selenium monoxide anion

seo-

321

SeO⁺

selenium monoxide cation

seo+

322

SeS

Selenium monosulfide

ses

323

SeS^-

selenium monosulfide anion

ses-

324

SeS⁺

selenium monosulfide cation

ses+

325

TeO

Tellurium monoxide

teo

326

Se₂

Selenium diatomic

se2

327

Se₂^-

selenium diatomic anion

se2-

328

Se₂⁺

selenium diatomic cation

se2+

329

Te₂

Tellurium diatomic

te2

330

NaOH

sodium hydroxide

naoh

331

MgOH

magnesium hydroxide

mgoh

332

CaOH

Calcium monohydroxide

caoh

333

HBS

hydrogen boron sulfide

hbs

334

HCO

Formyl radical

hco

335

HCO⁺

Formyl cation

hco+

336

HCS

Thioformyl radical

hcs

337

HCS^-

Thioformyl anion

hcs-

338

HCS⁺

Thioformyl cation

hcs+

339

HNO

Nitrosyl hydride

hno

340

HNO^-

Nitrosyl hydride anion

hno-

341

HNS

Sulfur imide

hns

342

HNS^-

Sulfur imide anion

hns-

343

HO₂^-

Hydroperoxy anion

ho2-

344

HS₂

Thiosulfeno radical

hs2

345

HOCH

hydroxycarbene

hoch

346

H₂CSe

Selenoformaldehyde

h2cse

347

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

348

H₂Se₂

hydrogen diselenide

h2se2

349

CH₃O

Methoxy radical

ch3o

350

CH₃S

thiomethoxy

ch3s

351

NH₃O

Ammonia Oxide

nh3o

352

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

353

CH₃OH⁺

Methyl alcohol cation

ch3oh+

354

CH₃SeH

Methane selenol

ch3seh

355

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

356

H₂ONH₃

Water Ammonia Dimer

h2onh3

357

LiCl^-

lithium chloride anion

licl-

358

LiCl⁺

lithium chloride cation

licl+

359

NaF^-

sodium fluoride anion

naf-

360

Potassium Fluoride

361

NaCl^-

sodium chloride anion

nacl-

362

NaCl⁺

sodium chloride cation

nacl+

363

KCl

Potassium Chloride

kcl

364

CuF

Copper monofluoride

cuf

365

LiBr^-

lithium bromide anion

libr-

366

LiBr⁺

lithium bromide cation

libr+

367

CuCl

Copper monochloride

cucl

368

NaBr

Sodium Bromide

nabr

369

NaBr^-

sodium bromide anion

nabr-

370

NaBr⁺

sodium bromide cation

nabr+

371

KBr

Potassium Bromide

kbr

372

LiI

Lithium Iodide

lii

373

NaI

Sodium Iodide

nai

374

Potassium Iodide

375

LiF^-

lithium fluoride anion

lif-

376

BeF

Beryllium monofluoride

bef

377

BeF^-

Beryllium monofluoride anion

bef-

378

BeF⁺

Beryllium monofluoride cation

bef+

379

BeCl

beryllium monochloride

becl

380

MgF

Magnesium monofluoride

mgf

381

MgF^-

magnesium fluoride anion

mgf-

382

CaF

Calcium monofluoride

caf

383

MgCl

magnesium monochloride

mgcl

384

MgCl^-

magnesium monochloride anion

mgcl-

385

MgCl⁺

magnesium monochloride cation

mgcl+

386

CaCl

calcium monochloride

cacl

387

ZnF^-

Zinc monofluoride anion

znf-

388

ZnF⁺

Zinc monofluoride cation

znf+

389

ZnCl

Zinc monochloride

zncl

390

BeCl^-

beryllium monochloride anion

becl-

391

BeCl⁺

beryllium monochloride cation

becl+

392

Boron monofluoride

393

BF^-

Boron monofluoride anion

bf-

394

BF⁺

Boron monofluoride cation

bf+

395

AlF

Aluminum monofluoride

alf

396

AlF^-

Aluminum monofluoride anion

alf-

397

AlF⁺

Aluminum monofluoride cation

alf+

398

BCl

boron monochloride

bcl

399

BCl^-

boron monochloride anion

bcl-

400

BCl⁺

boron monochloride cation

bcl+

401

AlCl^-

aluminum monochloride anion

alcl-

402

AlCl⁺

aluminum monochloride cation

alcl+

403

BBr

Boron monobromide

bbr

404

GaF

Gallium monofluoride

gaf

405

GaCl

Gallium monochloride

gacl

406

AlI

Aluminum monoiodide

ali

407

GaBr

Gallium monobromide

gabr

408

CF^-

carbon monofluoride anion

cf-

409

CF⁺

carbon monofluoride cation

cf+

410

CCl

carbon monochloride

ccl

411

CCl^-

carbon monochloride anion

ccl-

412

CCl⁺

carbon monochloride cation

ccl+

413

SiF^-

silicon monofluoride anion

sif-

414

SiCl

Clorosilylidyne

sicl

415

SiCl^-

silicon monochloride anion

sicl-

416

SiCl⁺

silicon monochloride cation

sicl+

417

GeF

Germanium monofluoride

gef

418

GeCl

Germanium monochloride

gecl

419

nitrogen fluoride

420

NF^-

nitrogen monofluorine anion

nf-

421

NF⁺

nitrogen monofluoirde cation

nf+

422

NCl^-

nitrogen monochloride anion

ncl-

423

NCl⁺

nitrogen monochloride cation

ncl+

424

phosphorus monofluoride

425

PF^-

phosphorus monofluoride anion

pf-

426

PF⁺

phosphorus monofluoride cation

pf+

427

PCl

phosphorus chloride

pcl

428

PCl^-

phosphorus monochloride anion

pcl-

429

PCl⁺

phosphorus monochloride cation

pcl+

430

NBr

nitrogen monobromide

nbr

431

SbF

Antimony monofluoride

sbf

432

SbCl

Antimony monochloride

sbcl

433

FO^-

flourine oxide anion

fo-

434

FO⁺

fluorine monoxide cation

fo+

435

ClO

Monochlorine monoxide

clo

436

ClO^-

chlorine monoxide anion

clo-

437

ClO⁺

chlorine monoxide cation

clo+

438

SF^-

sulfur monofluoride anion

sf-

439

SF⁺

sulfur monofluoride cation

sf+

440

SCl^-

sulfur monochloride anion

scl-

441

SCl⁺

sulfur monochloride cation

scl+

442

BrO^-

Bromine monoxide anion

bro-

443

BrO⁺

Bromine monoxide cation

bro+

444

SBr

Sulfur monobromide radical

sbr

445

SBr⁺

Sulfur monobromide cation

sbr+

446

Iodine monoxide

447

SeBr

Selenium monobromide

sebr

448

ClF^-

clorine monofluoride anion

clf-

449

BrF^-

bromine fluoride anion

brf-

450

BrF⁺

bromine fluoride cation

brf+

451

BrCl^-

bromine chloride anion

brcl-

452

BrCl⁺

bromine chloride cation

brcl+

453

Iodine monofluoride

454

ICl

Iodine monochloride

icl

455

IBr

Iodine monobromide

ibr

456

I₂

Iodine diatomic

457

I₂⁺

Iodine diatomic cation

i2+

458

HCCl

Chloromethylene

hccl

459

HSiF

fluorosilylene

hsif

460

HSiCl

Chlorosilylene

hsicl

461

HSiBr

monobromosilylene

hsibr

462

CHBr

bromomethylene

chbr

463

HOF

Hypofluorous acid

hfo

464

DOCl

Hypochlorous acid-d

docl

465

HOBr

Hypobromous acid

hobr

466

HOBr⁺

Hypobromous acid cation

hobr+

467

HOI

Hypoiodous acid

hoi

468

FHF

Hydrogen difluoride

fhf

469

FHF^-

Hydrogen difluoride anion

fhf-

470

NH₂F

monofluoroamine

nh2f

471

H₂F₂

Hydrogen fluoride dimer

h2f2

472

CD₃F

methylfluoride-d3

cd3f

473

CD₃Cl

methyl chloride d3

cd3cl

474

CH₃Cl⁺

Methyl chloride cation

ch3cl+

475

SiH₃F

monofluorosilane

sih3f

476

GeH₃F

monofluorogermane

geh3f

477

GeH₃Cl

monochlorogermane

geh3cl

478

CH₃I

methyl iodide

ch3i

479

SiH₃I

Silyl Iodide

sih3i

480

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

481

Ne₂

Neon diatomic

ne2

482

C₃⁺

carbon trimer cation

c3+

483

SiC₂

Silicon dicarbide

sic2

484

C₃H₃

Propargyl radical

propargyl

485

C₃H₃^-

Propargyl anion

c3h3-

486

C₃H₃⁺

cyclopropenyl cation

cpr+

487

C₃H₃⁺

Propargyl cation

c3h3+

488

CH₂CCH₂

allene

489

C₃H₅⁺

Allyl cation

allyl+

490

CH₃CHCH

1-propenyl radical

ch3chch

491

Zn(CH₃)₂

dimethyl zinc

dmz

492

C₃H₆

Cyclopropane

c3h6

493

CH₃CHCH₃

Isopropyl radical

isopropyl

494

SiH₂(CH₃)₂

dimethylsilane

dms

495

CuCN

Copper cyanide

cucn

496

AlCN

Aluminum monocyanide

alcn

497

AlNC

Aluminum isocyanide

alnc

498

CNN

Diazocarbene

cnn

499

N₃^-

azide anion

n3-

500

HCNN

diazomethyl radical

hcnn

501

HN₃

hydrogen azide

hn3

502

CH₂N₂

diazirine

ch2n2

503

CH₂NN

diazomethane

ch2nn

504

CH₃CN⁺

Acetonitrile cation

ch3cn+

505

CH₃NC

methyl isocyanide

ch3nc

506

CH₃CHN

methylmethaniminyl radical

ch3chn

507

NHCHNH₂

aminomethanimine

cn2h4

508

C₂H₅N

Aziridine

c2h5n

509

CH₂CHNH₂

aminoethene

510

CH₂NCH₃

N-methylmethanimine

nmm

511

CH₃CHNH

ethanimine

512

NH₂BHNH₂

diaminoborane

nh2bhnh2

513

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

514

CH₃NHCH₃

Dimethylamine

ch3nhch3

515

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

516

Li₂O⁺

dilithium oxide cation

li2o+

517

LiO₂

Lithium dioxide

lio2

518

CNO^-

fulminate

cno-

519

NCO^-

cyanate

nco-

520

SCN

thiocyanato radical

scn

521

SCN^-

thiocyanide anion

scn-

522

BO₂

Boron dioxide

bo2

523

BO₂^-

Boron dioxide anion

bo2-

524

BO₂⁺

Boron dioxide cation

bo2+

525

N₂O⁺

Nitrous oxide cation

n2o+

526

NNS

Nitrogen sulfide

nns

527

PPO

Phosphorus oxide phosphide

ppo

528

CO₂

Carbon dioxide

co2

529

CO₂^-

Carbon dioxide anion

co2-

530

CO₂⁺

Carbon dioxide cation

co2+

531

OCS⁺

Carbonyl sulfide cation

cos+

532

SiO₂

silicon dioxide

sio2

533

CS₂^-

Carbon disulfide anion

cs2-

534

CS₂⁺

Carbon disulfide cation

cs2+

535

GeO₂

Germanium dioxide

geo2

536

GeS₂

Germanium disulfide

ges2

537

SCTe

Carbon sulfide Telluride

scte

538

NO₂^-

Nitrogen dioxide anion

no2-

539

PO₂

Phosphorus dioxide

po2

540

PO₂^-

Phosphorus dioxide anion

po2-

541

PO₂⁺

Phosphorus dioxide cation

po2+

542

AsO₂

Aresenic dioxide

aso2

543

O₃^-

Ozone anion

o3-

544

O₃⁺

Ozone cation

o3+

545

SO₂

Sulfur dioxide

so2

546

SO₂^-

Sulfur dioxide anion

so2-

547

SO₂⁺

Sulfur dioxide cation

so2+

548

SSO

Disulfur monoxide

sso

549

S₃^-

Sulfur trimer anion

s3-

550

TeO₂

Tellurium Dioxide

teo2

551

CS₂H⁺

Carbon disulfide, protonated

cs2h+

552

HNCO

Isocyanic acid

hnco

553

HOCN

cyanic acid

hocn

554

HCO₂^-

formate anion

hco2-

555

HNNO

nitrosoazane

hnno

556

HCOO

formate neutral radical

hcoo

557

HOCO⁺

Hydrocarboxyl cation

hoco+

558

HNO₂

Nitrous acid

hno2

559

HNO₂⁺

nitrous acid cation

hno2+

560

CH₂CO⁺

Ketene cation

ch2co+

561

HCCOH

ethynol

hccoh

562

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

563

CH₂O₂

Dioxirane

diox

564

H₂O₃

Hydrogen trioxide

h2o3

565

NaOCH₃

Sodium methoxide

naoch3

566

CH₂CHO

Vinyloxy radical

ch2cho

567

CH₃CO

Acetyl radical

ch3co

568

CH₃CO^-

Acetyl anion

ch3co-

569

CH₃CO⁺

acetyl cation

ch3co+

570

CHONH₂

formamide

571

CH₂OOH

CH2OOH radical

ch2ooh

572

CH₃OO

methylperoxy radical

ch3oo

573

CH₃OO^-

methylperoxy anion

ch3oo-

574

CH₃OO⁺

methylperoxy cation

ch3oo+

575

CH₂CHOH

ethenol

ch2choh

576

H₂CONH₂⁺

protonated formamide

h2conh2+

577

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

578

CH₂(OH)₂

methanediol

ch2o2h2

579

CH₃OOH

Methyl peroxide

ch3ooh

580

H₂OH₂CO

water formaldehyde dimer

h2oh2co

581

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

582

CH₃CH₂O

Ethoxy radical

ethoxy

583

CH₃OCH₂

methoxymethyl radical

ch3och2

584

CH₃CH₂OH

Ethanol

etoh

585

CH₃OCH₃

Dimethyl ether

meome

586

CH₃OHH₂O

methanol water dimer

ch3ohh2o

587

H₂OCH₃OH

water methanol dimer

h2och3oh

588

ZnF₂

Zinc difluoride

znf2

589

FCN

Cyanogen fluoride

fcn

590

ClCN

chlorocyanogen

clcn

591

ICN

Cyanogen iodide

icn

592

FBO

Boron monofluoride monoxide

fbo

593

BeF₂

Beryllium fluoride

bef2

594

MgF₂

Magnesium fluoride

mgf2

595

BeCl₂

Beryllium chloride

becl2

596

MgCl₂

Magnesium dichloride

mgcl2

597

CaCl₂

Calcium Chloride

cacl2

598

ZnCl₂

Zinc dichloride

zncl2

599

BeBr₂

Beryllium bromide

bebr2

600

CaF₂

Calcium difluoride

caf2

601

FNO

Nitrosyl fluoride

fno

602

ClNO

Nitrosyl chloride

clno

603

BrNO

Nitrosyl bromide

brno

604

INO

Nitrosyl iodide

ino

605

CF₂^-

Difluoromethylene anion

cf2-

606

CF₂⁺

Difluoromethylene cation

cf2+

607

SiF₂

Silicon difluoride

sif2

608

CCl₂

dichloromethylene

ccl2

609

CCl₂^-

dichloromethylene anion

ccl2-

610

CCl₂⁺

dichloromethylene cation

ccl2+

611

SiCl₂

Dichlorosilylene

sicl2

612

GeF₂

Germanium difluoride

gef2

613

GeCl₂

Germanium dichloride

gecl2

614

FOO

Dioxygen monofluoride radical

foo

615

FOO⁺

Fluorine dioxide cation

foo+

616

ClOO

chloroperoxy radical

cloo

617

ClOO⁺

chloroperoxy cation

cloo+

618

OClO

Chlorine dioxide

oclo

619

OClO⁺

Chlorine dioxide cation

oclo+

620

ClS₂

Sulfur chloride

cls2

621

NF₂

Difluoroamino radical

nf2

622

NF₂⁺

Difluoroamino cation

nf2+

623

PF₂⁺

Phosphorus difluoride cation

pf2+

624

F₂O

Difluorine monoxide

f2o

625

SF₂^-

sulfur difluoride anion

sf2-

626

SF₂⁺

sulfur difluoride cation

sf2+

627

Cl₂O

Dichlorine monoxide

cl2o

628

SeF₂

Selenium difluoride

sef2

629

BrOCl

Bromine hypochlorite

brocl

630

SeCl₂

Selenium Dichloride

secl2

631

SBr₂

Sulfur dibromide

sbr2

632

SeBr₂

Selenium dibromide

sebr2

633

BrOBr

Bromine oxide

brobr

634

F₃^-

trifluoride anion

f3-

635

Cl₃^-

trichloride anion

cl3-

636

Br₃^-

tribromide anion

br3-

637

I₃^-

triiodide

i3-

638

HCCF

Fluoroacetylene

hccf

639

HCCF⁺

fluoroacetylene cation

hccf+

640

HFCO

formyl fluoride

hfco

641

COHCl

Formyl chloride

cohcl

642

COHBr

Formyl bromide

cohbr

643

BHF₂

Difluoroborane

bhf2

644

BHCl₂

Borane, dichloro-

bhcl2

645

CHF₂

difluoromethyl radical

chf2

646

HOClO

Chlorous acid

hoclo

647

CH₂F₂

Methane, difluoro-

ch2f2

648

CH₂FCl

fluorochloromethane

ch2fcl

649

CH₂FI

fluoroiodomethane

ch2fi

650

CH₂Br₂

dibromomethane

ch2br2

651

CH₂ClI

chloroiodomethane

ch2cli

652

CH₂BrI

bromoiodomethane

ch2bri

653

CH₂I₂

Diiodomethane

ch2i2

654

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

655

CH₂CHF

Ethene, fluoro-

ch2chf

656

CH₂CHF⁺

fluoroethene cation

ch2chf+

657

C₂H₃Cl

Ethene, chloro-

ch2chcl

658

C₂H₃Br

vinyl bromide

c2h3br

659

C₂H₃I

Vinyl iodide

c2h3i

660

CH₃OCl

methyl hypochlorite

ch3ocl

661

C₂H₅F

fluoroethane

c2h5f

662

CH₃CH₂Cl

Ethyl chloride

c2h5cl

663

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

664

C₂H₅Br

Ethyl bromide

etbr

665

C₂H₅I

Ethyl iodide

c2h5i

666

KrF₂

Krypton difluoride

krf2

667

XeF₂

Xenon difluoride

xef2

668

C₄⁺

Carbon tetramer cation

c4+

669

C₂H₃CCH

1-Buten-3-yne

c2h3cch

670

C₄H₄

cyclobutadiene

cbd

671

H₂CCCCH₂

Butatriene

h2cccch2

672

C₄H₆

1-Methylcyclopropene

c3100047

673

C₄H₆

Cyclobutene

c822355

674

C₄H₆

Methylenecyclopropane

c6142730

675

CH₂CCHCH₃

1,2-Butadiene

butad12

676

CH₂CHCHCH₂

1,3-Butadiene

c106990

677

CH₃CCCH₃

2-Butyne

c503173

678

CH₃CHCHCH₂

methylallyl radical

c4h7

679

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

680

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

681

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

682

B(CH₃)₃

trimethylborane

bme3

683

Al(CH₃)₃

trimethyl aluminum

tma

684

C(CH₃)₃

Tert-butyl radical

tbutyl

685

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

686

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

687

CH₃CH(CH₃)CH₃

Isobutane

isobutane

688

SiH(CH₃)₃

trimethylsilane

trimsi

689

C₂N₂⁺

Cyanogen cation

c2n2+

690

P₄

Phosphorus tetramer

691

HCCCN

Cyanoacetylene

hcccn

692

C₃H₃N

acrylonitrile

ch2chcn

693

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

694

C₂H₅CN

ethyl cyanide

c2h5cn

695

CH₅N₃

Guanidine

guanidine

696

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

697

CH₆N₃⁺

guanidinium

ch6n3+

698

C₃H₇N

Cyclopropylamine

cpram

699

C₃H₇N

Azetidine

azet

700

C₂H₈N₂

Ethylenediamine

ethdiam

701

CH₃NHNHCH₃

dimethyl hydrazine

dmh

702

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

703

N(CH₃)₃

Trimethylamine

trimeam

704

As(CH₃)₃

trimethyl arsine

tmas

705

Li₂O₂

dilithium dioxide

li2o2

706

Na₂O₂

disodium dioxide

na2o2

707

K₂O₂

dipotassium dioxide

k2o2

708

B₂O₂

Diboron dioxide

b2o2

709

CO₃^--

carbonate

co3--

710

NO₃

Nitrogen trioxide

no3

711

NO₃⁺

nitrogen trioxide cation

no3+

712

SO₃^-

Sulfur trioxide anion

so3-

713

SO₃^--

Sulfate dianion

so3--

714

SO₃⁺

Sulfur trioxide cation

so3+

715

SeO₃

selenium trioxide

seo3

716

TeO₃

Tellurium trioxide

teo3

717

HCO₃^-

bicarbonate anion

hco3-

718

HNO₃

Nitric acid

hno3

719

HSO₃

Hydroxysulfonyl radical

hso3

720

C₂H₂CO

cyclopropenone

c2h2co

721

HCCCHO

2-propynal

hcccho

722

C₂H₂O₂

Ethanedial

c2h2o2

723

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

724

H₂CO₃

Carbonic acid

h2co3

725

H₂CS₃

thiocarbonic acid

h2cs3

726

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

727

C₂H₃NO

Nitrosoethylene

c2h3no

728

CH₃COO^-

acetate anion

ch3coo-

729

CH₃ONO

Methyl nitrite

ch3ono

730

H₃BO₃

Boric acid

h3bo3

731

H₃CO₃⁺

carbonic acid, protonated

h3co3+

732

C₃H₄O

2-Propyn-1-ol

c107197

733

C₃H₄O

allenol

c9000071

734

C₃H₄O

Cyclopropanone

cpone

735

C₃H₄O

Methylketene

c6004440

736

CH₂CHCHO

Acrolein

c3h4o

737

NH₂CONH₂⁺

Urea cation

urea+

738

NH₂CSNH₂

Thiourea

thiourea

739

C₂H₄O₂

1,3-dioxetane

c2h4o2

740

CH₃COOH

Acetic acid

ch3cooh

741

CH₃OCHO

methyl formate

ch3ocho

742

CHOCH₂OH

hydroxy acetaldehyde

haa

743

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

744

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

745

HCOOHH₂O

Formic acid water dimer

hcoohh2o

746

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

747

CH₃CONH₂

Acetamide

acetamide

748

C₂H₅OO

ethylperoxy radical

c2h5oo

749

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

750

C₃H₆O

Propylene oxide

prox

751

CH₃COCH₃

Acetone

acetone

752

CH₃COCH₃^-

acetone anion

ch3coch3-

753

C₃H₆S

Thietane

thietane

754

C₃H₆S

Thiirane, methyl-

methiirane

755

CH₃CSCH₃

Thioacetone

ch3csch3

756

C₂H₆O₂

1,2-Ethanediol

ethdiol

757

CH₃OOCH₃

dimethylperoxide

dmp

758

CH₃SOCH₃

Dimethyl sulfoxide

dmso

759

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

760

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

761

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

762

C₃H₇OH

1-Propanol

proh

763

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

764

C₃H₇SH

1-Propanethiol

prsh

765

CH₃CHSHCH₃

2-Propanethiol

isoprsh

766

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

767

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

768

Na₂F₂

Sodium Fluoride Dimer

na2f2

769

Na₂Cl₂

Disodium dichloride

na2cl2

770

C₂F₂

difluoroacetylene

c2f2

771

C₂Cl₂

dichloroacetylene

c2cl2

772

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

773

ClNO₂

Nitryl chloride

clno2

774

BrONO

Bromine nitrite

brono

775

N₂F₂

(Z)-Difluorodiazene

n2f2_z

776

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

777

CF₂O

Carbonic difluoride

f2co

778

COFCl

Carbonic chloride fluoride

cofcl

779

CCl₂O

Phosgene

cl2co

780

Cl₂CS

Thiophosgene

cl2cs

781

COBr₂

Carbonic dibromide

cobr2

782

BF₃

Borane, trifluoro-

bf3

783

BF₃^-

Borane, trifluoro- anion

bf3-

784

AlF₃

Aluminum trifluoride

alf3

785

BClF₂

Chlorodifluoroborane

bclf2

786

AlF₂Cl

Aluminum chloride difluoride

alclf2

787

AlFCl₂

Aluminum dichloride fluoride

alcl2f

788

BCl₃⁺

Boron Trichloride cation

bcl3+

789

GaF₃

Gallium trifluoride

gaf3

790

AlCl₃

Aluminum trichloride

alcl3

791

GaCl₃

Gallium trichloride

gacl3

792

BBr₃

Boron tribromide

bbr3

793

AlBr₃

Aluminum Bromide

albr3

794

ClO₃

Chlorine trioxide

clo3

795

ClO₃^-

chlorate anion

clo3-

796

BrO₃^-

Bromate anion

bro3-

797

CF₃

Trifluoromethyl radical

cf3

798

CCl₃

Trichloromethyl radical

ccl3

799

CCl₃^-

Trichloromethyl anion

ccl3-

800

CCl₃⁺

Trichloromethyl cation

ccl3+

801

SiCl₃

trichlorosilyl radical

sicl3

802

SiCl₃⁺

trichlorosilyl cation

sicl3+

803

FOOF

Perfluoroperoxide

foof

804

F₂SO

Thionyl Fluoride

f2so

805

FSSF

Difluorodisulfane

fssf

806

S₂F₂

Thio-thionyl fluoride

s2f2

807

SOCl₂

thionyl chloride

socl2

808

SeOCl₂

selenium oxychloride

seocl2

809

NF₃

Nitrogen trifluoride

nf3

810

NF₃^-

Nitrogen trifluoride anion

nf3-

811

NF₃⁺

Nitrogen trifluoride cation

nf3+

812

PF₃

Phosphorus trifluoride

pf3

813

AsF₃

Arsenic trifluoride

asf3

814

PCl₃

Phosphorus trichloride

pcl3

815

SbF₃

Antimony Trifluoride

sbf3

816

SbCl₃

Antimony Trichloride

sbcl3

817

PBr₃

Phosphorus tribromide

pbr3

818

AsBr₃

Arsenic tribromide

asbr3

819

NI₃

Nitrogen triiodide

ni3

820

PI₃

Phosphorus triiodide

pi3

821

ClSSCl

Disulfur dichloride

s2cl2

822

SF₃

Sulfur trifluoride

sf3

823

BrF₃

Bromine trifluoride

brf3

824

IF₃

iodone trifluoride

if3

825

CHF₃

Methane, trifluoro-

chf3

826

CHF₂Cl

difluorochloromethane

chf2cl

827

CHFCl₂

fluorodichloromethane

chfcl2

828

CDCl₃

trichloromethane-d

cdcl3

829

CHCl₃

Chloroform

chcl3

830

CHBrF₂

Methane, bromodifluoro-

chbrf2

831

SiHCl₃

Trichlorosilane

sihcl3

832

CHF₂I

difluoroiodomethane

chf2i

833

CHFClI

fluorochloroiodomethane

chfcli

834

CHCl₂I

dichloroiodomethane

chcl2i

835

CHClBr₂

Methane, dibromochloro-

chclbr2

836

CHBr₃

bromoform

chbr3

837

CHI₃

Iodoform

chi3

838

C₂H₂F₂

Ethene, 1,2-difluoro-, (E)-

c2h2f2e

839

C₂H₂F₂

Ethene, 1,2-difluoro-, (Z)-

c2h2f2z

840

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

841

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

842

CHClCHCl

Ethene, 1,2-dichloro-, (E)-

chclchcle

843

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

chclchclz

844

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

845

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

846

CH₃COF

Acetyl fluoride

ch3cof

847

CH₂ClCHO

chloroacetaldehyde

ch2clcho

848

CH₃COCl

Acetyl Chloride

ch3cocl

849

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

850

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

851

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

852

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

853

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

854

CH₂CFCH₃

2-fluoropropene

2fpro

855

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

856

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

857

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

858

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

859

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

860

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

861

CH₃CH₂CH₂Br

n-propyl bromide

prbr

862

CH₃CHBrCH₃

i-propyl bromide

iprbr

863

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

864

C₅H₅

cyclopentadienyl radical

c5h5

865

C₅H₅^-

cylopentadienyl anion

c5h5-

866

C₅H₆

1,3-Cyclopentadiene

c542927

867

C₅H₆

1-Buten-3-yne, 2-methyl-

c78808

868

C₅H₆

3-Penten-1-yne, (E)-

c2004695

869

C₅H₆

3-Penten-1-yne, (Z)-

c1574409

870

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

871

C₅H₆

Cyclopropylacetylene

c6746947

872

C₅H₇

1,3-pentadienyl radical

pdyl

873

C₅H₇

cyclopentenyl radical

cpyl

874

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

875

C₅H₈

1,2-Pentadiene

c591957

876

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

877

C₅H₈

1,3-Pentadiene, (E)-

c2004708

878

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

879

C₅H₈

1,4-Pentadiene

c591935

880

C₅H₈

1-pentyne

a1pentyne

881

C₅H₈

2,3-Pentadiene

c591968

882

C₅H₈

Cyclobutane, methylene-

c1120565

883

C₅H₈

Cyclopentene

c142290

884

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

885

C₅H₁₀

1-Butene, 2-methyl-

c563462

886

C₅H₁₀

2-Butene, 2-methyl-

c513359

887

C₅H₁₀

2-Pentene, (E)-

c646048

888

C₅H₁₀

2-Pentene, (Z)-

c627203

889

C₅H₁₀

Cyclopentane

c287923

890

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

891

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

892

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

893

C₅H₁₂

Butane, 2-methyl-

buta2

894

C₅H₁₂

Pentane

pentane

895

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

896

Si(CH₃)₄

tetramethylsilane

tms

897

N₂O₃

Dinitrogen trioxide

n2o3

898

C₃H₂N₂

Malononitrile

c3h2n2

899

C₂H₃N₃

1H-1,2,4-Triazole

c288880

900

C₃H₄N₂

1H-Pyrazole

1hpyraz

901

C₄H₅N

(E)-2-Butenenitrile

c627269

902

C₄H₅N

(Z)-2-Butenenitrile

c1190767

903

C₄H₅N

2H-pyrrole

pyrrole2

904

C₄H₅N

3H-pyrrole

pyrrole3

905

C₄H₅N

Cyclopropanecarbonitrile

c5500210

906

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

907

C₃H₆N₂

3-Aminopropionitrile

c151188

908

C₅H₈

Bicyclo[2.1.0]pentane

c185944

909

C₅H₈

Spiropentane

c157404

910

C₄H₉N

Cyclobutylamine

cbam

911

C₄H₉N

Pyrrolidine

pyrrolidine

912

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

913

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

914

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

915

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

916

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

917

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

918

C₃O₂⁺

Carbon suboxide cation

c3o2+

919

B₂O₃

diboron trioxide

b2o3

920

CaCO₃

Calcium Carbonate

caco3

921

PO₄^---

phosphate

po4---

922

SO₄^--

sulfate

so4--

923

HOONO₂

peroxy nitric acid

hoono2

924

HSO₄^-

bisulfate anion

hso4-

925

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

926

C₃H₂O₂

Propiolic acid

c3h2o2

927

CHOCOOH

oxo acetic acid

oaa

928

H₂SO₄

Sulfuric acid

h2so4

929

H₂SeO₄

Selenic acid

h2seo4

930

C₃H₃NO

Isoxazole

isox

931

C₃H₃NS

Thiazole

thiazole

932

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

933

CH₃NO₃

Methyl nitrate

ch3no3

934

H₃PO₄

Phosphoric Acid

h3po4

935

C₄H₄O

Furan

furan

936

C₄H₄O⁺

Furan cation

furan+

937

C₄H₄S

Thiophene

furans

938

C₃H₄O₂

β–Propiolactone

beta

939

C₃H₄O₂

2-Propenoic acid

propenoic2

940

C₃H₄O₂

Methyl glyoxal

megly

941

C₃H₄O₂

propanedial

942

C₃H₄O₂

propenalol

943

HOCHCCHOH

allenediol

aldiol

944

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

945

C₂H₄O₃

trioxolane124

triox

946

HOCH₂COOH

Hydroxyacetic acid

hac

947

CH₂CHCONH₂

Acrylamide

c79061

948

CH₅N₃S

Hydrazinecarbothioamide

c79196

949

H₂NCH₂COOH

Glycine

glycine

950

C₄H₆O

cis-2-butenal

butenal2c

951

C₄H₆O

Cyclobutanone

cbutone

952

C₄H₆O

Furan, 2,3-dihydro-

furan23h

953

C₄H₆O

Furan, 2,5-dihydro-

furan25h

954

CH₂CHOCHCH₂

Vinyl ether

vinylether

955

CHOCHCHCH₃

2-Butenal

butenal2

956

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

957

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

958

C₂H₆N₂O

Urea, methyl-

c598505

959

C₃H₆O₂

1,3-Dioxolane

dioxolane

960

CH₃CH₂COOH

Propanoic Acid

propanoic

961

CH₃COOCH₃

methyl acetate

aame

962

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

963

C₃H₇NO

dimethylformamide

dmf

964

C₃H₇NO

Propanamide

propanam

965

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

966

C₄H₈O

Cyclobutanol

c2919235

967

C₄H₈O

Furan, tetrahydro-

thf

968

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

969

CH₃COCH₂CH₃

2-Butanone

buta2one

970

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

971

CHOCH₂CH₂CH₃

Butanal

butanal

972

C₃H₈O₂

1,3-Propanediol

c504632

973

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

974

C₃H₈O₂

Methane, dimethoxy-

c109875

975

C₃H₈O₂

Propylene glycol

c57556

976

C₃H₈S₂

1,3-Propanedithiol

c109808

977

C₄H₁₀O

1-Butanol

butanol1

978

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

979

C₄H₁₀O

2-Butanol, (.+/-.)-

butanol2

980

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

981

C₄H₁₀O

Ethoxy ethane

etoet

982

C₄H₁₀O

Propane, 2-methoxy-

c598538

983

C₄H₁₀O⁺

1-Butanol cation

butanol1+

984

C₂H₅SC₂H₅

Diethyl sulfide

etset

985

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

986

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

987

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

988

FNO₃

Fluorine nitrate

fno3

989

ClONO₂

Chlorine nitrate

clono2

990

TiCl₄

Titanium tetrachloride

ticl4

991

ClO₄^-

perchlorate anion

clo4-

992

BF₄^-

tetrafluoroboron anion

bf4-

993

ClFO₃

Perchloryl fluoride

clfo3

994

SO₂F₂

Sulfuryl fluoride

so2f2

995

SO₂Cl₂

Sulfuryl chloride

so2cl2

996

F₃NO

Nitrogen trifluoride oxide

f3no

997

F₃PO

Phosphoryl fluoride

pf3o

998

Cl₃PO

Phosphoryl chloride

pcl3o

999

CF₄

Carbon tetrafluoride

cf4

1000

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1001

SiF₄

Silicon tetrafluoride

sif4

1002

CF₂Cl₂

difluorodichloromethane

cf2cl2

1003

CFCl₃

Trichloromonofluoromethane

cfcl3

1004

GeF₄

Germanium tetrafluoride

gef4

1005

CCl₄

Carbon tetrachloride

ccl4

1006

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1007

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1008

SiCl₄

Silane, tetrachloro-

sicl4

1009

CF₃I

trifluoroiodomethane

cf3i

1010

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1011

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1012

GeCl₄

Germanium Tetrachloride

gecl4

1013

CCl₃I

trichloroiodomethane

ccl3i

1014

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1015

CF₂I₂

difluorodiiodomethane

cf2i2

1016

CBr₄

Carbon tetrabromide

cbr4

1017

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1018

CBr₃I

tribromoiododmethane

cbr3i

1019

GeBr₄

Germanium tetrabromide

gebr4

1020

CI₄

tetraiodomethane

ci4

1021

SiI₄

silicon tetraiodide

sii4

1022

SCl₄

Sulfur tetrachloride

scl4

1023

C₂HF₃

Trifluoroethylene

c2hf3

1024

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1025

CHClCCl₂

Trichloroethylene

chclccl2

1026

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1027

HClO₄

perchloric acid

hclo4

1028

HSO₃F

Fluorosulfonic acid

hso3f

1029

CF₃OH

trifluoromethanol

cf3oh

1030

CHClCCHCl

1,3-dichloroallene

chclcchcl

1031

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1032

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1033

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1034

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1035

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1036

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1037

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1038

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1039

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1040

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1041

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1042

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1043

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1044

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1045

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1046

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1047

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1048

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1049

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1050

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1051

CH₃CClCHCH₃

2-Butene, 2-chloro-, (E)-

bute2cl2e

1052

CH₃CClCHCH₃

2-Butene, 2-chloro-, (Z)-

bute2cl2z

1053

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1054

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1055

C₄H₉F

1-fluorobutane

butaf1

1056

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1057

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1058

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1059

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1060

XeF₄

Xenon tetrafluoride

xef4

1061

C₆H₄

(E)-Hexa-1,5-diyne-3-ene

c6h4e

1062

C₆H₄

(Z)-Hexa-1,5-diyne-3-ene

c6h4z

1063

C₆H₄

Benzyne

benzyne

1064

C₆H₅

phenyl

1065

C₆H₅^-

phenyl anion

phenyl-

1066

C₆H₆

2,4-Hexadiyne

hexadiyne

1067

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1068

C₆H₆

Benzene

benzene

1069

C₆H₆

Trimethylenecycopropane

tmcp

1070

C₆H₆⁺

Benzene cation

c6h6+

1071

C₆H₈

(E)-hexa-1,3,5-triene

c821078

1072

C₆H₈

(Z)-hexa-1,3,5-triene

hexatri135

1073

C₆H₈

(Z)-hexa-2,3,4-triene

hetr234c

1074

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1075

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1076

C₆H₈

3-Methylenecyclopentene

c930267

1077

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1078

C₆H₈

Bicyclo[2.2.0]hex-1(4)-ene

c30830207

1079

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1080

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1081

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1082

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1083

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1084

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1085

C₆H₁₀

1-Hexyne

hexyne1

1086

C₆H₁₀

2,4-Hexadiene, (E,E)-

hexdi24ee

1087

C₆H₁₀

2,4-Hexadiene, (E,Z)-

hexdi24ez

1088

C₆H₁₀

2,4-Hexadiene, (Z,Z)-

hexdi24zz

1089

C₆H₁₀

2-Hexyne

c764352

1090

C₆H₁₀

cyclohexene

1091

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1092

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1093

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1094

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1095

C₆H₁₂

(1R,2R)-1,2-dimethylcyclobutane

dmcb12t

1096

C₆H₁₂

(1r,3r)-1,3-dimethylcyclobutane

dmcb13t

1097

C₆H₁₂

(E)-2-Hexene

e2hexene

1098

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1099

C₆H₁₂

(E)-hex-3-ene

e3hexene

1100

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1101

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1102

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1103

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1104

C₆H₁₂

3-methylenepentane

c760214

1105

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1106

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1107

C₆H₁₂

Cyclohexane

cyclohexane

1108

C₆H₁₂

Cyclopentane, methyl-

c96377

1109

C₆H₁₂

Ethylcyclobutane

c4806615

1110

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1111

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1112

C₆H₁₄

Hexane

hexane

1113

C₆H₁₄

Pentane, 2-methyl-

penta2

1114

C₆H₁₄

Pentane, 3-methyl-

penta3

1115

C₄N₂

2-Butynedinitrile

c4n2

1116

C₂H₂N₄

sym-tetrazine

ttz

1117

C₃H₃N₃

1,3,5-Triazine

triazine135

1118

CH₃N₅

5-Aminotetrazole

c4418615

1119

C₄H₄N₂

1,3-Diazine

diazine13

1120

C₄H₄N₂

Pyrazine

pyrazine

1121

C₄H₄N₂

Pyridazine

pyridazine

1122

C₄H₄N₂

Succinonitrile

c110612

1123

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1124

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1125

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1126

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1127

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1128

C₅H₅N

Pyridine

pyridine

1129

B₃N₃H₆

borazine

1130

C₆H₆

Fulvene

fulvene

1131

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1132

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1133

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1134

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1135

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1136

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1137

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1138

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1139

C₅H₉N

Pentanenitrile

c110598

1140

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1141

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1142

C₅H₁₁N

Cyclopentanamine

cypentam

1143

C₅H₁₁N

Piperidine

piper

1144

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1145

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1146

Li₂CO₃

Lithium Carbonate

li2co3

1147

Na₂CO₃

Sodium Carbonate

na2co3

1148

C₂O₄^--

oxalate anion

c2o4

1149

N₂O₄

Dinitrogen tetroxide

n2o4

1150

C₂H₃NO₃

Oxamic acid

oxamic

1151

C₄H₄O₂

2(5H)-Furanone

furanone

1152

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1153

C₂H₄N₂O₂

Oxalamide

oxalamide

1154

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1155

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1156

C₂H₄O₄

Formic acid dimer

fadimer

1157

C₄H₅NO

3-Methylisoxazole

isox3m

1158

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1159

C₄H₅NS

4-Methylthiazole

c693958

1160

C₅H₆O

2-methylfuran

furan2m

1161

C₅H₆O

3-Methylfuran

furan3m

1162

C₅H₆S

Thiophene, 2-methyl-

c554143

1163

C₅H₆S

Thiophene, 3-methyl-

c616444

1164

C₄H₆O₂

2,3-Butanedione

c431038

1165

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1166

C₄H₆O₂

Crotonic Acid

crot

1167

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1168

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1169

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1170

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1171

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1172

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1173

C₄H₆OS

Vinyl sulfoxide

c1115157

1174

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1175

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1176

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1177

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1178

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1179

C₄H₇NO

2-Pyrrolidinone

c616455

1180

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1181

C₄H₇NO

Methacrylamide

c79390

1182

C₄H₇NO

Oxazole, 4,5-dihydro-2-methyl-

c1120645

1183

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1184

C₃H₇ONO

Propyl nitrite

prono

1185

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1186

CH₃CH(NH₂)COOH

Alanine

alanine

1187

CH₃NHCH₂COOH

Sarcosine

sarcosine

1188

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1189

NH₂COOC₂H₅

Urethane

urethane

1190

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1191

C₅H₈O

Furan, 2,3-dihydro-5-methyl-

c1487156

1192

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1193

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1194

C₄H₈O₂

1,3-Dioxane

dioxan13

1195

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1196

C₄H₈O₂

1,4-Dioxane

dioxan14

1197

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1198

C₄H₈OS

s-Ethyl thioacetate

c625605

1199

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1200

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1201

C₄H₉NO

Butanamide

c541355

1202

C₄H₉NO

Propanamide, 2-methyl-

c563837

1203

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1204

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1205

C₅H₁₀O

2-Pentanone

mpk

1206

C₅H₁₀O

Cyclopentanol

c96413

1207

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1208

C₅H₁₀O

Pentanal

pal

1209

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1210

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1211

C₅H₁₀S

Cyclopentanethiol

c1679078

1212

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1213

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1214

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1215

C₄H₁₀O₂

1,3-Butanediol

budiol13

1216

C₄H₁₀O₂

1,4-Butanediol

budiol14

1217

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1218

C₄H₁₀OS

Diethyl sulfoxide

c70291

1219

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1220

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1221

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1222

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1223

C₅H₁₂O

1-Pentanol

pentanol1

1224

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1225

C₅H₁₂O

2-Pentanol

peol2

1226

C₅H₁₂O

3-Pentanol

pentan3ol

1227

C₅H₁₂O

Butane, 1-methoxy-

meobu

1228

C₅H₁₂O

Propane, 1-ethoxy-

proet

1229

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1230

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1231

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1232

C₅H₁₂S

1-Pentanethiol

c110667

1233

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1234

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1235

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1236

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1237

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1238

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1239

C₅H₁₂S

Propane, 2-methyl-2-(methylthio)-

c6163640

1240

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1241

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1242

B₂F₄

Diboron tetrafluoride

b2f4

1243

C₂F₄

Tetrafluoroethylene

c2f4

1244

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1245

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1246

C₂FCl₃

fluorotrichloroethene

c2fcl3

1247

C₂Cl₄

Tetrachloroethylene

c2cl4

1248

C₂Br₄

tetrabromoethene

c2br4

1249

PF₅

Phosphorus pentafluoride

pf5

1250

AsF₅

Arsenic pentafluoride

asf5

1251

PCl₅

Phosphorus pentachloride

pcl5

1252

SF₅

Sulfur pentafluoride

sf5

1253

SbCl₅

Antimony pentachloride

sbcl5

1254

BrF₅

bromine pentafluoride

brf5

1255

ClF₅

chlorinepentafluoride

clf5

1256

IF₅

pentafluoroiodine

if5

1257

CF₃CHO

trifluoroacetaldehyde

cf3cho

1258

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1259

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1260

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1261

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1262

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1263

CHCl₂CHCl₂

Ethane, 1,1,2,2-tetrachloro-

chcl2chcl2

1264

CF₃COOH

trifluoroacetic acid

cf3cooh

1265

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1266

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1267

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1268

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1269

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1270

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-

c2211678

1271

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,s*)-

c4028562

1272

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1273

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1274

C₆H₅CH₂

benzyl radical

benzyl

1275

C₆H₅CH₃

toluene

1276

C₇H₈

cycloheptatriene

cht

1277

C₇H₈

Norbornadiene

norbor

1278

C₇H₈

Quadricyclane

qucy

1279

C₇H₁₂

Norbornane

nor

1280

C₇H₁₄

cycloheptane

c7h14

1281

C₇H₁₆

2-methylhexane

2mhex

1282

C₇H₁₆

3-methylhexane

hex3m

1283

C₇H₁₆

heptane

1284

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1285

C₆H₇N

2-Methylpyridine

1286

C₆H₅NH₂

aniline

1287

C₆H₁₃N

2-Methylpiperidine

pip2m

1288

C₆H₁₃N

cyclohexanamine

cham

1289

C₆H₁₅N

triethylamine

tea

1290

N₂O₅

Dinitrogen pentoxide

n2o5

1291

C₄H₂O₃

Maleic Anhydride

malan

1292

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1293

C₅H₄O₂

furfural

1294

C₆H₅O

phenoxy radical

phenoxy

1295

C₅H₅NO

2(1H)-Pyridinone

c72762006

1296

C₅H₅NO

2(3H)-Pyridinone

c9000048

1297

C₅H₅NO

2(5H)-Pyridinone

c9000037

1298

C₅H₅NO

2-Pyridinol

c109104

1299

C₅H₅NO

3(2H)-Pyridinone

c9000004

1300

C₅H₅NO

3(4H)-Pyridinone

c9000026

1301

C₅H₅NO

3(6H)-Pyridinone

c9000015

1302

C₅H₅NO

3-Pyridinol

c109002

1303

C₅H₅NO

4(1H)-Pryidinone

c9000060

1304

C₅H₅NO

4(3H)-Pryidinone

c9000059

1305

C₅H₅NO

4-Pyridinol

c626642

1306

C₆H₅OH

phenol

1307

C₆H₆O

2,4-Cyclohexadienone

c24599573

1308

C₆H₅SH

Benzenethiol

phsh

1309

HO₂CCHNH₂CH₂OH

Serine

serine

1310

C₄H₈O₂S

Sulfolane

sulfolane

1311

C₇H₁₀

Norbornene

norbornene

1312

CH(C₂H₃)₃

trivinyl methane

tvm

1313

C₆H₁₀O

cyclohexanone

chexo

1314

C₆H₁₂O

hexanal

c6h12o

1315

C₃H₇OC₃H₇

di-n-propyl ether

propr

1316

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1317

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1318

CF₃CHCl₂

1,1-Dichloro-2,2,2-trifluoroethane

cf3chcl2

1319

CHCl₂CClF₂

Ethane, 1,2,2-trichloro-1,1-difluoro-

chcl2cclf2

1320

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1321

C₆H₅F

Fluorobenzene

bzf

1322

C₆H₅Cl

chlorobenzene

bzcl

1323

C₆H₅Br

bromobenzene

bzbr

1324

C₈H₆

Calicene

calicene

1325

C₆H₅CCH

phenylacetylene

phac

1326

C₈H₆

benzocyclobutadiene

bcbd

1327

C₈H₆

Pentalene

pentalene

1328

C₆H₅CHCH₂

Styrene

styrene

1329

C₈H₈

cubane

1330

C₈H₈

cyclooctatetraene

cot

1331

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1332

CH₃C₆H₄CH₃

meta-xylene

mxylene

1333

CH₃C₆H₄CH₃

paraxylene

pxylene

1334

C₈H₁₆

cyclooctane

cyclooct

1335

C₈H₁₈

Octane

c8h18

1336

C₆H₅CN

phenyl cyanide

phcn

1337

C₄O₄^--

squarate dianion

c4o4--

1338

S₈

Octasulfur

1339

C₆H₄O₂

parabenzoquinone

pbq

1340

C₄H₄N₂O₂

Uracil

uracil

1341

C₆H₅CHO

benzaldehyde

benzal

1342

C₆H₅OCH₃

Anisole

anisole

1343

C₆H₁₂O₂

Methyl pivalate

c598981

1344

C₆H₁₂O₂

Hexanoic acid

hexa

1345

C₄F₄

tetrafluorcyclobutadiene

c4f4

1346

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1347

CF₂ClCF₂Cl

1,2-Dichloro-1,1,2,2-tetrafluoroethane

cf2clcf2cl

1348

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1349

CF₂ClCFCl₂

Ethane, 1,1,2-trichloro-1,2,2-trifluoro-

cf2clcfcl2

1350

CF₃CCl₃

1,1,1-trifluoro-2,2,2-trichloroethane

cf3ccl3

1351

C₂F₆

hexafluoroethane

c2f6

1352

IF₇

Iodine heptafluoride

if7

1353

C₆H₄F₂

metadifluorobenzene

mdfb

1354

C₆H₄F₂

orthodifluorobenzene

odfb

1355

C₆H₄F₂

1,4-difluorobenzene

pdfb

1356

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1357

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1358

C₉H₈

Indene

indene

1359

C₉H₈

spiro[4.4]nona-1,3,6,8-tetraene

snt

1360

C₉H₁₂

n-propyl benzene

prbz

1361

C₉H₂₀

Nonane

nonane

1362

C₅H₄N₄

purine

1363

C₈H₇N

Indole

indole

1364

C₃H₃N₃O₃

cyanuric acid

cyanuric

1365

C₆H₅NO₂

Nitrobenzene

c6h5no2

1366

C₆H₅COOH

benzoic acid

benzo

1367

CH₃COC₆H₅

acetophenone

acph

1368

C₃Cl₃N₃

1,3,5-Triazine, 2,4,6-trichloro-

c3cl3n3

1369

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1370

C₁₀H₁₀

bullvalene

bullv

1371

C₁₀H₁₆

adamantane

1372

C₆N₄

Tetracyanoethylene

tcne

1373

C₆N₄^-

tetracyanoethylene anion

tcne-

1374

C₁₀H₂₂

Decane

decane

1375

C₄F₆

perfluorobutadiene

c4f6

1376

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1377

C₃F₈

perfluoropropane

c3f8

1378

Fe(CO)₅

Iron pentacarbonyl

ipc

1379

Fe(C₅H₅)₂

ferrocene

fecp2

1380

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1381

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1382

C₁₂H₈

Acenaphthylene

acenaph

1383

C₁₂H₁₀

biphenyl

1384

C₁₂H₁₀

Heptalene

heptalene

1385

C₆H₁₂O₆

Inositol

inositol

1386

C₆F₆

hexafluorobenzene

c6f6

1387

C₁₃H₁₀

Fluorene

fluorene

1388

C₁₄H₁₀

Anthracene

anth

1389

C₁₄H₁₀

Phenanthrene

phenanthrene

1390

C₁₄H₁₄

Bibenzyl

bibenzyl

1391

C₁₂H₁₀N₂

azobenzene

1392

C₆H₅COC₆H₅

benzophenone

1393

C₁₆H₁₀

Pyrene

pyrene

1394

C₁₈H₁₂

Tetracene

tetracene

1395

C₁₉H₁₆

Triphenylmethane

tpm

1396

C₂₄H₁₂

Coronene

coronene

1397

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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