CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP /3-21G*

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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	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	K	Potassium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	KH	Potassium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Mg	Magnesium atom	¹S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	TiH	Titanium monohydride	⁴Φ	C_∞v
22	ZnH⁺	Zinc, protonated
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	B	Boron atom	²P	K_h
26	Al	Aluminum atom	²P	K_h
27	Al^-	Aluminum atom anion	³P	K_h
28	Al⁺	Aluminum atom cation	¹S	K_h
29	Sc	Scandium atom	²D	K_h
30	Sc⁺	Scandium cation	³D	K_h
31	Ga	Gallium atom	²P
32	Ga^-	Gallium atom anion	³P	O_h
33	Ga⁺	Gallium atom cation	¹S
34	BH	Boron monohydride	¹Σ	C_∞v
35	BH	Boron monohydride	³Π	C_∞v
36	ScH	Scandium monohydride	¹Σ	C_∞v
37	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
38	GaH	Gallium monohydride	¹Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₃⁺	boron trihydride cation	²B₂	C_2v
41	BH₃⁺	boron trihydride cation		C_2v
42	AlH₃	aluminum trihydride	¹A₁^'	D_3h
43	AlH₃^-	aluminum trihydride anion		C_3v
44	ScH₃	Scandium trihydride	¹A₁^'	D_3h
45	ScH₃	Scandium trihydride	¹A₁	C_3v
46	BH₄	borohydride	²B₂	C_2v
47	BH₄^-	borohydride anion	¹A₁	T_d
48	C	Carbon atom	³P₀	K_h
49	C^-	Carbon atom anion	²D	K_h
50	Si	Silicon atom	³P	K_h
51	Si	Silicon atom	¹S	K_h
52	Si^-	Silicon atom anion	⁴S	K_h
53	Ge	Germanium atom	³P	K_h
54	Ge^-	Germanium anion	⁴S	K_h
55	Ge⁺	Germanium cation	²P	K_h
56	Sn	Tin atom
57	Sn⁺	Tin cation
58	CH	Methylidyne	²Π_1/2	C_∞v
59	SiH	Silylidyne	²Π	C_∞v
60	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
61	GeH	germylidene	²Π	C_∞v
62	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
63	CH₂	Methylene	³B₁	C_2v
64	CH₂	Methylene	³Σ_G	D_∞h
65	CH₂	Methylene	¹A₁	C_2v
66	CH₂^-	methylene anion	²B₁	C_2v
67	CH₂⁺	methylene cation	²A₁	C_2v
68	CH₂⁺	methylene cation	²Π	D_∞h
69	GeH₂	germylene	¹A₁	C_2v
70	CH₃	Methyl radical	²A₁	D_3h
71	CH₃^-	methyl anion	¹A₁	C_3v
72	CH₃⁺	methyl cation	¹A₁^'	D_3h
73	SiH₃	Silyl radical	²A₁	C_3v
74	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
75	GeH₃	Germyl radical	²A₁	C_3v
76	GeH₃⁺	germyl cation	¹A₁^'	D_3h
77	CH₄	Methane	¹A₁	T_d
78	CH₄^-	Methane anion	²A₁	T_d
79	CH₄^-	Methane anion	²A₁	C_3v
80	SiH₂D₂	silane-d2
81	SiH₄	Silane	¹A₁	T_d
82	GeH₄	Germane	¹A₁	T_d
83	SnH₄	Stannane
84	SiH₅⁺	Silane, protonated
85	N	Nitrogen atom	⁴S	K_h
86	P	Phosphorus atom	⁴S	K_h
87	V	Vanadium atom	⁴F	K_h
88	V⁺	Vanadium atom cation	⁵D	K_h
89	As	Arsenic atomic	⁴S	K_h
90	As^-	Arsenic anion	³P	K_h
91	As⁺	Arsenic cation	³P	K_h
92	Sb	Antimony atom
93	PH	phosphorus monohydride	³Σ^-	C_∞v
94	AsH	Arsenic monohydride	³Σ	C_∞v
95	SbH	Antimony monohydride
96	NH₂	Amino radical	²B₁	C_2v
97	NH₂⁺	Amino cation	³B₁	C_2v
98	NH₂⁺	Amino cation	¹A₁	C_2v
99	NH₃	Ammonia	¹A₁	C_3v
100	NH₃^-	Ammonia anion	²A₁	C_3v
101	NH₃⁺	ammonia cation	²A₂^"	D_3h
102	PH₃	Phosphine	¹A₁	C_3v
103	PH₃⁺	Phosphine cation	²A₁	C_3v
104	AsH₃	Arsine	¹A₁	C_3v
105	AsH₃⁺	Arsine cation	²A₁	C_3v
106	SbH₃	Stibine
107	AsH₄⁺	Arsonium
108	NH₄	Ammonium radical
109	NH₄⁺	ammonium cation	¹A₁	T_d
110	PH₄	Phosphoranyl radical
111	PH₄⁺	phosphonium cation
112	O	Oxygen atom	³S	K_h
113	S	Sulfur atom	³P	K_h
114	S	Sulfur atom
115	S^-	Sulfur atom anion	²P	K_h
116	S⁺	Sulfur atom cation	⁴S	K_h
117	Se	Selenium atom	³P	K_h
118	Se^-	Selenium atom anion	²P	K_h
119	Se⁺	Selenium atom cation	⁴S	K_h
120	Te	Tellurium atom
121	Te⁺	Tellurium atom cation
122	OH	Hydroxyl radical	²Π	C_∞v
123	OH^-	hydroxide anion	¹Σ	C_∞v
124	OH⁺	hydoxyl cation	³Σ	C_∞v
125	HS	Mercapto radical	²Π	C_∞v
126	HS^-	mercapto anion	¹Σ	C_∞v
127	HS⁺	sulfur monohydride cation	³Σ	C_∞v
128	CrH	Chromium hydride	⁶Σ	C_∞v
129	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
130	HSe	Selenium monohydride	²Π	C_∞v
131	HSe^-	selenium monohydride anion	¹Σ	C_∞v
132	HSe⁺	selenium monohydride cation	³Σ	C_∞v
133	TeH	Telluryl radical
134	H₂O	Water	¹A₁	C_2v
135	H₂O^-	water anion	²A₁	C_2v
136	H₂O^-	water anion	²A^'	C_s
137	H₂O⁺	water cation	²B₁	C_2v
138	HDO	Water-d1	¹A₁	C_2v
139	H₂S	Hydrogen sulfide	¹A₁	C_2v
140	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
141	H₂Se	Hydrogen selenide	¹A₁	C_2v
142	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
143	H₂Te	Hydrogen Telluride
144	H₃O⁺	hydronium cation	¹A₁	C_3v
145	H₃S⁺	Sulfonium cation	¹A₁	C_3v
146	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
147	F	Fluorine atom	²P	K_h
148	F^-	Fluorine atom anion	¹S	K_h
149	F⁺	Fluorine atom cation	³S	K_h
150	F⁺	Fluorine atom cation	¹D	K_h
151	Cl	Chlorine atom	²P	K_h
152	Cl^-	Chlorine atom anion	¹S	K_h
153	Cl⁺	Chlorine atom cation	³P	K_h
154	Cl⁺	Chlorine atom cation	¹D	K_h
155	Br	Bromine atom	²P	K_h
156	Br^-	Bromine atom anion	¹S	K_h
157	Br⁺	Bromine atom cation	³P	K_h
158	HF	Hydrogen fluoride	¹Σ	C_∞v
159	HF^-	hydrogen fluoride anion	²Σ	C_∞v
160	HF⁺	hydrogen fluoride cation	²Π	C_∞v
161	HCl	Hydrogen chloride	¹Σ	C_∞v
162	HCl^-	hydrogen chloride anion	²Σ	C_∞v
163	HCl⁺	hydrogen chloride cation	²Π	C_∞v
164	HBr	hydrogen bromide	¹Σ	C_∞v
165	HBr^-	hydrogen bromide anion	²Σ	C_∞v
166	HBr⁺	hydrogen bromide cation	²Π	C_∞v
167	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
168	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
169	Ne	Neon atom	¹S	K_h
170	Ne	Neon atom
171	Kr	Krypton atom	¹S	K_h
172	Kr⁺	Krypton cation	²P	K_h
173	Xe	Xenon atom	¹S	K_h
174	HeLi⁺	Helium Lithium cation
175	NeH	neon hydrogen	²Σ	C_∞v
176	ArH⁺	Argon hydride cation	¹Σ	C_∞v
177	KrH⁺	Protonated Krypton	¹Σ	C_∞v
178	XeH⁺	Xenon, protonated	¹Σ	C_∞v
179	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
180	NaLi	lithium sodium	¹Σ	C_∞v
181	Na₂	Sodium diatomic	¹Σ_g	D_∞h
182	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
183	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
184	NaK⁺	Sodium Potassium diatomic cation		1
185	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
186	BeMg	Beryllium Magnesium	¹Σ	C_∞v
187	LiB	Lithium boride	³Π	C_∞v
188	LiAl	Lithium Aluminum
189	NaAl	Sodium aluminum	¹Σ	C_∞v
190	BeB	Beryllium monoboride	²Π	C_∞v
191	B₂	Boron diatomic	³Σ_g	D_∞h
192	B₂	Boron diatomic	¹Σ_g	D_∞h
193	B₂	Boron diatomic	⁵Σ_u	D_∞h
194	B₂⁺	Boron diatomic cation	²Π	D_∞h
195	BAl	Boron Aluminum	³Σ	C_∞v
196	BGa	Boron Gallium	³Σ	C_∞v
197	AlGa	Aluminum Gallium	³Σ	C_∞v
198	AlGa	Aluminum Gallium	¹Σ	C_∞v
199	Ga₂	Gallium diatomic	³P_iu
200	HBBH	Diborane(2)	³Σ_G	D_∞h
201	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
202	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
203	B₂H₆	Diborane	¹A_g	D_2h
204	B₂H₆⁺	Diborane cation
205	Al₂H₆	dialane	¹A_G	D_2h
206	Ga₂H₆	digallane	¹A_G	D_2h
207	BeC	Beryllium Carbide	³Σ^-	C_∞v
208	BeC	Beryllium Carbide
209	CaC	Calcium monocarbide
210	AlC	Aluminum carbide	⁴Σ	C_∞v
211	BSi	Boron silicide	⁴Σ	C_∞v
212	BSi	Boron silicide	²Σ	C_∞v
213	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
214	C₂	Carbon diatomic	³Σ_g^-
215	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
216	SiC	silicon monocarbide	³Σ	C_∞v
217	SiC	silicon monocarbide	¹Σ	C_∞v
218	GeC	Germanium monocarbide	¹Σ	C_∞v
219	SiGe	Silicon Germanium
220	C₂H	Ethynyl radical	²Σ	C_∞v
221	C₂H^-	Ethynyl anion	¹Σ	C_∞v
222	C₂H₂	Acetylene	¹Σ_g	D_∞h
223	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
224	C₂H₂⁺	acetylene cation
225	H₂CC^-	vinylidene anion
226	HCCH^-	acetylene anion
227	HCCH^-	acetylene anion
228	Si₂H₂	disilyne
229	Si₂H₂	disilyne
230	Si₂H₂	disilyne
231	Si₂H₂	disilyne
232	CH₃Li	methyl lithium	¹A₁	C_3v
233	CH₂BH	methyleneborane	¹A₁	C_2v
234	C₂H₃	vinyl	²A^'	C_s
235	C₂H₃^-	vinyl anion	¹A^'	C_s
236	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
237	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
238	C₂H₄	Ethylene	¹A_g	D_2h
239	C₂H₄^-	Ethylene anion	²A_g	C_2h
240	C₂H₄⁺	Ethylene cation	²B₃	D₂
241	Si₂H₄	Disilene
242	Si₂H₄	Disilene
243	Si₂H₄	Disilene
244	CH₃BH₂	methylborane	¹A^'	C_s
245	C₂H₅	Ethyl radical	²A^'	C_s
246	C₂H₅^-	Ethyl anion	¹A^'	C_s
247	C₂H₆	Ethane	¹A_1g	D_3d
248	C₂H₆⁺	ethane cation	²A_g	C_i
249	Si₂H₆	disilane	¹E_u	D_3d
250	LiN	Lithium Nitride	³Σ	C_∞v
251	LiP	Lithium monophosphide
252	LiP	Lithium monophosphide
253	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
254	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
255	MgN	Magnesium Nitride
256	MgN	Magnesium Nitride
257	BP	Boron monophosphide	³Π	C_∞v
258	BP	Boron monophosphide	¹Σ	C_∞v
259	AlP	Aluminum monophosphide	³Σ	C_∞v
260	AlP	Aluminum monophosphide	³Π	C_∞v
261	AlP	Aluminum monophosphide	¹Σ	C_∞v
262	GaP	Gallium monophosphide	³Σ	C_∞v
263	GaP	Gallium monophosphide	¹Σ	C_∞v
264	GaAs	Gallium arsenide	³Π
265	GaAs	Gallium arsenide	¹Σ
266	BN	boron nitride	³Π	C_∞v
267	BN	boron nitride	¹Σ	C_∞v
268	CN	Cyano radical	²Σ	C_∞v
269	CN^-	cyanide anion	¹Σ	C_∞v
270	SiP	Silicon monophosphide	²Π	C_∞v
271	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
272	N₂	Nitrogen diatomic
273	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
274	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
275	PN	Phosphorus mononitride	¹Σ	C_∞v
276	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
277	HCN	Hydrogen cyanide	¹Σ	C_∞v
278	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
279	HNC⁺	hydrogen isocyanide cation
280	HCP⁺	Phosphaethyne cation
281	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
282	LiNH₂	lithium amide
283	HBNH	Boranimine	¹Σ	C_∞v
284	H₂NN	Isodiazene
285	N₂H₂	(E)-diazene	¹A_g	C_2h
286	N₂H₂	(Z)-Diazene	¹A₁	C_2v
287	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
288	CH₂NH	Methanimine	¹A^'	C_s
289	CH₂NH⁺	Methanimine cation
290	CHNH₂	aminomethylene
291	CHNH₂⁺	Aminocarbene cation
292	CH₂PH	Phosphaethene	¹A^'	C_s
293	BH₂NH₂	Boranamine
294	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
295	N₂H₄	Hydrazine	¹A	C₂
296	N₂H₄⁺	hydrazine cation	²A_G	C_2h
297	CH₃NH₂	methyl amine	¹A^'	C_s
298	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
299	SiH₃NH₂	Silane, amino
300	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
301	BH₃PH₃	borane phosphine
302	BH₃NH₃	borane ammonia	¹A₁	C_3v
303	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
304	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
305	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
306	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
307	N₂H₇⁺	ammonia ammonium dimer
308	LiO	lithium oxide	²Σ	C_∞v
309	LiS	Lithium monosulfide	²Π	C_∞v
310	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
311	NaO	sodium monoxide	²Σ	C_∞v
312	KO	Potassium monoxide	²Σ	C_∞v
313	KO⁺	Potassium monoxide cation	³Σ	C_∞v
314	NaS	Sodium sulfide	²Π	C_∞v
315	LiSe	Lithium monoselenide
316	CaO	Calcium monoxide	¹Σ	C_∞v
317	CaS	Calcium sulfide	¹Σ	C_∞v
318	BO	boron monoxide	²Σ	C_∞v
319	ScO	Scandium monoxide	²Σ	C_∞v
320	GaO	Gallium monoxide	²Σ	C_∞v
321	GaS	Gallium monosulfide
322	CO	Carbon monoxide	¹Σ	C_∞v
323	CO^-	carbon monoxide anion	²Π	C_∞v
324	CO⁺	carbon monoxide cation	²Σ	C_∞v
325	SiO	Silicon monoxide	¹Σ	C_∞v
326	SiS	silicon monosulfide	¹Σ	C_∞v
327	TiO	Titanium monoxide	³Δ	C_∞v
328	CSe	Carbon monoselenide	¹Σ	C_∞v
329	GeO	Germanium monoxide	¹Σ	C_∞v
330	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
331	GeS	Germanium monosulfide	¹Σ	C_∞v
332	SiSe	Silicon Monoselenide
333	SiSe⁺	Silicon Monoselenide cation
334	GeSe	Germanium monoselenide
335	NO	Nitric oxide	²Π	C_∞v
336	NO^-	nitric oxide anion	³Σ	C_∞v
337	NO⁺	nitric oxide cation	¹Σ	C_∞v
338	NS	Mononitrogen monosulfide	²Π	C_∞v
339	PO	Phosphorus monoxide	²Π	C_∞v
340	PS	phosphorus sulfide	²Σ	C_∞v
341	VO	Vanadium monoxide	⁴Σ^-
342	NSe	Nitrogen monoselenide	²Π	C_∞v
343	AsS	Arsenic monosulfide	²Π	C_∞v
344	PSe	Phosphorus monoselenide	²Π	C_∞v
345	AsSe	Arsenic monoselenide	²Π	C_∞v
346	O₂	Oxygen diatomic	³Σ_g	D_∞h
347	O₂^-	oxygen diatomic anion	²Π	D_∞h
348	O₂^--	dioxygen dianion
349	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
350	SO	Sulfur monoxide	³Σ	C_∞v
351	SO	Sulfur monoxide	¹Σ	C_∞v
352	SO⁺	sulfur monoxide cation	²Π	C_∞v
353	S₂	Sulfur diatomic	³Σ_g	D_∞h
354	SeO	Selenium monoxide	³Σ	C_∞v
355	TeO	Tellurium monoxide
356	Se₂	Selenium diatomic	³Σ_g	D_∞h
357	Te₂	Tellurium diatomic
358	LiOH	lithium hydroxide	¹Σ	C_∞v
359	KOH	Potassium hydroxide	¹Σ	C_∞v
360	BeOH	beryllium monohydroxide	²A^'	C_s
361	BeOH	beryllium monohydroxide	²Σ	C_∞v
362	HBO	Boron hydride oxide	¹Σ	C_∞v
363	HBS	hydrogen boron sulfide	¹Σ	C_∞v
364	COH	Hydroxymethylidyne
365	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
366	HCO	Formyl radical	²A^'	C_s
367	HCO^-	formyl anion	¹A^'	C_s
368	HCO⁺	Formyl cation	¹Σ	C_∞v
369	HNO	Nitrosyl hydride	¹A^'	C_s
370	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
371	NOH	Hydroxyimidogen	³A^"	C_s
372	NOH⁺	O-protonated nitric oxide	²A^'	C_s
373	HO₂	Hydroperoxy radical	²A^"	C_s
374	HO₂⁺	Hydroperoxy cation	³A^"	C_s
375	HSO⁺	Sulfur Monoxide, S-protonated
376	SOH	Sulfur Hydroxide
377	SOH⁺	Sulfur Monoxide, protonated
378	H₂CO	Formaldehyde	¹A₁	C_2v
379	H₂CO^-	formaldehyde anion	²A^'	C_s
380	H₂CO^-	formaldehyde anion
381	H₂CO⁺	formaldehyde cation	²B₂	C_2v
382	H₂CS	Thioformaldehyde	¹A₁	C_2v
383	H₂CS^-	thioformaldehyde anion
384	H₂CS^-	thioformaldehyde anion
385	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
386	H₂CSe	Selenoformaldehyde
387	H₂NO	nitroxide	²B₁	C_2v
388	H₂NO	nitroxide	²A^'	C_s
389	H₂O₂	Hydrogen peroxide	¹A	C₂
390	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
391	H₂OO	water oxide
392	HOSH	hydrogen thioperoxide
393	H₂S₂	Disulfane	¹A	C₂
394	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
395	H₂Se₂	hydrogen diselenide
396	CH₂OH	Hydroxymethyl radical	²A	C₁
397	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
398	CH₃O^-	methoxy anion	¹A₁	C_3v
399	CH₃O⁺	Methoxy cation	³A₁	C_3v
400	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
401	NH₂OH	hydroxylamine	¹A^'	C_s
402	NH₂OH⁺	Hydroxylamine cation
403	NH₂SH	Thiohydroxylamine
404	NH₂SH	Thiohydroxylamine
405	NH₃S	sulfidoazane
406	CH₃OH	Methyl alcohol	¹A^'	C_s
407	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
408	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
409	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
410	CH₃SH	Methanethiol	¹A^'	C_s
411	CH₃SH⁺	Methanethiol cation	²A^"	C_s
412	SiH₃OH	silanol
413	NH₂OH₂⁺	protonated hydroxylamine
414	NH₃OH⁺	N-protonated hydroxylamine
415	H₂OH₂O	water dimer	¹A^'	C_s
416	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
417	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
418	LiF	lithium fluoride	¹Σ	C_∞v
419	LiCl	lithium chloride	¹Σ	C_∞v
420	NaF	sodium fluoride	¹Σ	C_∞v
421	NaF⁺	sodium fluoride cation	²Σ	C_∞v
422	NaCl	Sodium Chloride	¹Σ	C_∞v
423	LiBr	Lithium Bromide	¹Σ	C_∞v
424	LiI	Lithium Iodide
425	NaI	Sodium Iodide
426	LiF⁺	lithium fluoride cation	²Π	C_∞v
427	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
428	TiCl	Titanium Monochloride	⁴Σ	C_∞v
429	ZnF	Zinc monofluoride	²Σ	C_∞v
430	CaBr	Calcium monobromide
431	BF	Boron monofluoride	¹Σ	C_∞v
432	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
433	AlCl	Aluminum monochloride	¹Σ	C_∞v
434	ScF	Scandium monofluoride	¹Σ	C_∞v
435	GaF	Gallium monofluoride	¹Σ	C_∞v
436	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
437	AlBr	Aluminum monobromide
438	GaCl	Gallium monochloride	¹Σ_G	C_∞v
439	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
440	AlI	Aluminum monoiodide
441	GaBr	Gallium monobromide
442	CF	Fluoromethylidyne	²Π	C_∞v
443	SiF	silicon monofluoride	²Π	C_∞v
444	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
445	SiCl	Clorosilylidyne	²Π	C_∞v
446	CBr	Carbon monobromide	²Π	C_∞v
447	GeF	Germanium monofluoride	²Π	C_∞v
448	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
449	GeCl	Germanium monochloride	²Π	C_∞v
450	GeCl⁺	Germanium monochloride cation
451	SiBr	Silicon monobromide	²Π	C_∞v
452	SiBr⁺	Silicon monobromide cation
453	NCl	nitrogen monochloride	³Σ	C_∞v
454	AsF	Arsenic monofluoride	³Σ	C_∞v
455	AsCl	Arsenic monochloride	³Σ	C_∞v
456	PBr	Phosphorus monobromide
457	FO	Oxygen monofluoride	²Π	C_∞v
458	ClO	Monochlorine monoxide	²Π	C_∞v
459	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
460	SF	Monosulfur monofluoride	²Π	C_∞v
461	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
462	SCl	sulfur monochloride	²Π	C_∞v
463	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
464	BrO	Bromine monoxide	²Π	C_∞v
465	BrO⁺	Bromine monoxide cation
466	SeF	Selenium monofluoride	²Π	C_∞v
467	SBr	Sulfur monobromide radical
468	SBr⁺	Sulfur monobromide cation
469	SeCl	Selenium monochloride	²Π	C_∞v
470	SeBr	Selenium monobromide
471	BrCl	Bromine monochloride	¹Σ	C_∞v
472	F₂	Fluorine diatomic	¹Σ_g	D_∞h
473	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
474	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
475	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
476	ClF⁺	clorine monofluoride cation	²Π	C_∞v
477	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
478	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
479	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
480	BrF	Bromine monofluoride	¹Σ	C_∞v
481	IF	Iodine monofluoride	¹Σ	C_∞v
482	Br₂	Bromine diatomic	¹Σ_g	D_∞h
483	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
484	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
485	ICl	Iodine monochloride	¹Σ	C_∞v
486	IBr	Iodine monobromide	¹Σ	C_∞v
487	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
488	HCF	Fluoromethylene	¹A^'	C_s
489	HCF	Fluoromethylene	³A^"	C_s
490	HSiF	fluorosilylene
491	HSiCl	Chlorosilylene
492	HSiBr	monobromosilylene
493	HOF	Hypofluorous acid	¹A^'	C_s
494	HOCl	hypochlorous acid	¹A^'	C_s
495	HOCl⁺	hypochlorous acid cation
496	HOBr	Hypobromous acid	¹A^'	C_s
497	HOI	Hypoiodous acid
498	F₂H⁺	Fluorine, protonated	¹A^'	C_s
499	ClFH⁺	Chlorine fluoride, F-protonated
500	FClH⁺	Chlorine fluoride, Cl-protonated

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

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Magnesium atom

¹S

K_h

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

Boron atom

²P

K_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

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

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

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

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

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Tin atom

Sn⁺

Tin cation

Methylidyne

²Π_1/2

C_∞v

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

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

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SnH₄

Stannane

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

Antimony atom

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

SbH

Antimony monohydride

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

100

NH₃^-

Ammonia anion

²A₁

C_3v

101

NH₃⁺

ammonia cation

²A₂^"

D_3h

102

PH₃

Phosphine

¹A₁

C_3v

103

PH₃⁺

Phosphine cation

²A₁

C_3v

104

AsH₃

Arsine

¹A₁

C_3v

105

AsH₃⁺

Arsine cation

²A₁

C_3v

106

SbH₃

Stibine

107

AsH₄⁺

Arsonium

108

NH₄

Ammonium radical

109

NH₄⁺

ammonium cation

¹A₁

T_d

110

PH₄

Phosphoranyl radical

111

PH₄⁺

phosphonium cation

112

Oxygen atom

³S

K_h

113

Sulfur atom

³P

K_h

114

Sulfur atom

115

S^-

Sulfur atom anion

²P

K_h

116

S⁺

Sulfur atom cation

⁴S

K_h

117

Selenium atom

³P

K_h

118

Se^-

Selenium atom anion

²P

K_h

119

Se⁺

Selenium atom cation

⁴S

K_h

120

Tellurium atom

121

Te⁺

Tellurium atom cation

122

Hydroxyl radical

²Π

C_∞v

123

OH^-

hydroxide anion

¹Σ

C_∞v

124

OH⁺

hydoxyl cation

³Σ

C_∞v

125

Mercapto radical

²Π

C_∞v

126

HS^-

mercapto anion

¹Σ

C_∞v

127

HS⁺

sulfur monohydride cation

³Σ

C_∞v

128

CrH

Chromium hydride

⁶Σ

C_∞v

129

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

130

HSe

Selenium monohydride

²Π

C_∞v

131

HSe^-

selenium monohydride anion

¹Σ

C_∞v

132

HSe⁺

selenium monohydride cation

³Σ

C_∞v

133

TeH

Telluryl radical

134

H₂O

Water

¹A₁

C_2v

135

H₂O^-

water anion

²A₁

C_2v

136

H₂O^-

water anion

²A^'

C_s

137

H₂O⁺

water cation

²B₁

C_2v

138

HDO

Water-d1

¹A₁

C_2v

139

H₂S

Hydrogen sulfide

¹A₁

C_2v

140

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

141

H₂Se

Hydrogen selenide

¹A₁

C_2v

142

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

143

H₂Te

Hydrogen Telluride

144

H₃O⁺

hydronium cation

¹A₁

C_3v

145

H₃S⁺

Sulfonium cation

¹A₁

C_3v

146

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

147

Fluorine atom

²P

K_h

148

F^-

Fluorine atom anion

¹S

K_h

149

F⁺

Fluorine atom cation

³S

K_h

150

F⁺

Fluorine atom cation

¹D

K_h

151

Chlorine atom

²P

K_h

152

Cl^-

Chlorine atom anion

¹S

K_h

153

Cl⁺

Chlorine atom cation

³P

K_h

154

Cl⁺

Chlorine atom cation

¹D

K_h

155

Bromine atom

²P

K_h

156

Br^-

Bromine atom anion

¹S

K_h

157

Br⁺

Bromine atom cation

³P

K_h

158

Hydrogen fluoride

¹Σ

C_∞v

159

HF^-

hydrogen fluoride anion

²Σ

C_∞v

160

HF⁺

hydrogen fluoride cation

²Π

C_∞v

161

HCl

Hydrogen chloride

¹Σ

C_∞v

162

HCl^-

hydrogen chloride anion

²Σ

C_∞v

163

HCl⁺

hydrogen chloride cation

²Π

C_∞v

164

HBr

hydrogen bromide

¹Σ

C_∞v

165

HBr^-

hydrogen bromide anion

²Σ

C_∞v

166

HBr⁺

hydrogen bromide cation

²Π

C_∞v

167

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

168

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

169

Neon atom

¹S

K_h

170

Neon atom

171

Krypton atom

¹S

K_h

172

Kr⁺

Krypton cation

²P

K_h

173

Xenon atom

¹S

K_h

174

HeLi⁺

Helium Lithium cation

175

NeH

neon hydrogen

²Σ

C_∞v

176

ArH⁺

Argon hydride cation

¹Σ

C_∞v

177

KrH⁺

Protonated Krypton

¹Σ

C_∞v

178

XeH⁺

Xenon, protonated

¹Σ

C_∞v

179

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

180

NaLi

lithium sodium

¹Σ

C_∞v

181

Na₂

Sodium diatomic

¹Σ_g

D_∞h

182

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

183

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

184

NaK⁺

Sodium Potassium diatomic cation

185

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

186

BeMg

Beryllium Magnesium

¹Σ

C_∞v

187

LiB

Lithium boride

³Π

C_∞v

188

LiAl

Lithium Aluminum

189

NaAl

Sodium aluminum

¹Σ

C_∞v

190

BeB

Beryllium monoboride

²Π

C_∞v

191

B₂

Boron diatomic

³Σ_g

D_∞h

192

B₂

Boron diatomic

¹Σ_g

D_∞h

193

B₂

Boron diatomic

⁵Σ_u

D_∞h

194

B₂⁺

Boron diatomic cation

²Π

D_∞h

195

BAl

Boron Aluminum

³Σ

C_∞v

196

BGa

Boron Gallium

³Σ

C_∞v

197

AlGa

Aluminum Gallium

³Σ

C_∞v

198

AlGa

Aluminum Gallium

¹Σ

C_∞v

199

Ga₂

Gallium diatomic

³P_iu

200

HBBH

Diborane(2)

³Σ_G

D_∞h

201

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

202

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

203

B₂H₆

Diborane

¹A_g

D_2h

204

B₂H₆⁺

Diborane cation

205

Al₂H₆

dialane

¹A_G

D_2h

206

Ga₂H₆

digallane

¹A_G

D_2h

207

BeC

Beryllium Carbide

³Σ^-

C_∞v

208

BeC

Beryllium Carbide

209

CaC

Calcium monocarbide

210

AlC

Aluminum carbide

⁴Σ

C_∞v

211

BSi

Boron silicide

⁴Σ

C_∞v

212

BSi

Boron silicide

²Σ

C_∞v

213

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

214

C₂

Carbon diatomic

³Σ_g^-

215

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

216

SiC

silicon monocarbide

³Σ

C_∞v

217

SiC

silicon monocarbide

¹Σ

C_∞v

218

GeC

Germanium monocarbide

¹Σ

C_∞v

219

SiGe

Silicon Germanium

220

C₂H

Ethynyl radical

²Σ

C_∞v

221

C₂H^-

Ethynyl anion

¹Σ

C_∞v

222

C₂H₂

Acetylene

¹Σ_g

D_∞h

223

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

224

C₂H₂⁺

acetylene cation

225

H₂CC^-

vinylidene anion

226

HCCH^-

acetylene anion

227

HCCH^-

acetylene anion

228

Si₂H₂

disilyne

229

Si₂H₂

disilyne

230

Si₂H₂

disilyne

231

Si₂H₂

disilyne

232

CH₃Li

methyl lithium

¹A₁

C_3v

233

CH₂BH

methyleneborane

¹A₁

C_2v

234

C₂H₃

vinyl

²A^'

C_s

235

C₂H₃^-

vinyl anion

¹A^'

C_s

236

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

237

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

238

C₂H₄

Ethylene

¹A_g

D_2h

239

C₂H₄^-

Ethylene anion

²A_g

C_2h

240

C₂H₄⁺

Ethylene cation

²B₃

D₂

241

Si₂H₄

Disilene

242

Si₂H₄

Disilene

243

Si₂H₄

Disilene

244

CH₃BH₂

methylborane

¹A^'

C_s

245

C₂H₅

Ethyl radical

²A^'

C_s

246

C₂H₅^-

Ethyl anion

¹A^'

C_s

247

C₂H₆

Ethane

¹A_1g

D_3d

248

C₂H₆⁺

ethane cation

²A_g

C_i

249

Si₂H₆

disilane

¹E_u

D_3d

250

LiN

Lithium Nitride

³Σ

C_∞v

251

LiP

Lithium monophosphide

252

LiP

Lithium monophosphide

253

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

254

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

255

MgN

Magnesium Nitride

256

MgN

Magnesium Nitride

257

Boron monophosphide

³Π

C_∞v

258

Boron monophosphide

¹Σ

C_∞v

259

AlP

Aluminum monophosphide

³Σ

C_∞v

260

AlP

Aluminum monophosphide

³Π

C_∞v

261

AlP

Aluminum monophosphide

¹Σ

C_∞v

262

GaP

Gallium monophosphide

³Σ

C_∞v

263

GaP

Gallium monophosphide

¹Σ

C_∞v

264

GaAs

Gallium arsenide

³Π

265

GaAs

Gallium arsenide

¹Σ

266

boron nitride

³Π

C_∞v

267

boron nitride

¹Σ

C_∞v

268

Cyano radical

²Σ

C_∞v

269

CN^-

cyanide anion

¹Σ

C_∞v

270

SiP

Silicon monophosphide

²Π

C_∞v

271

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

272

N₂

Nitrogen diatomic

273

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

274

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

275

Phosphorus mononitride

¹Σ

C_∞v

276

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

277

HCN

Hydrogen cyanide

¹Σ

C_∞v

278

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

279

HNC⁺

hydrogen isocyanide cation

280

HCP⁺

Phosphaethyne cation

281

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

282

LiNH₂

lithium amide

283

HBNH

Boranimine

¹Σ

C_∞v

284

H₂NN

Isodiazene

285

N₂H₂

(E)-diazene

¹A_g

C_2h

286

N₂H₂

(Z)-Diazene

¹A₁

C_2v

287

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

288

CH₂NH

Methanimine

¹A^'

C_s

289

CH₂NH⁺

Methanimine cation

290

CHNH₂

aminomethylene

291

CHNH₂⁺

Aminocarbene cation

292

CH₂PH

Phosphaethene

¹A^'

C_s

293

BH₂NH₂

Boranamine

294

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

295

N₂H₄

Hydrazine

¹A

C₂

296

N₂H₄⁺

hydrazine cation

²A_G

C_2h

297

CH₃NH₂

methyl amine

¹A^'

C_s

298

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

299

SiH₃NH₂

Silane, amino

300

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

301

BH₃PH₃

borane phosphine

302

BH₃NH₃

borane ammonia

¹A₁

C_3v

303

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

304

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

305

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

306

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

307

N₂H₇⁺

ammonia ammonium dimer

308

LiO

lithium oxide

²Σ

C_∞v

309

LiS

Lithium monosulfide

²Π

C_∞v

310

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

311

NaO

sodium monoxide

²Σ

C_∞v

312

Potassium monoxide

²Σ

C_∞v

313

KO⁺

Potassium monoxide cation

³Σ

C_∞v

314

NaS

Sodium sulfide

²Π

C_∞v

315

LiSe

Lithium monoselenide

316

CaO

Calcium monoxide

¹Σ

C_∞v

317

CaS

Calcium sulfide

¹Σ

C_∞v

318

boron monoxide

²Σ

C_∞v

319

ScO

Scandium monoxide

²Σ

C_∞v

320

GaO

Gallium monoxide

²Σ

C_∞v

321

GaS

Gallium monosulfide

322

Carbon monoxide

¹Σ

C_∞v

323

CO^-

carbon monoxide anion

²Π

C_∞v

324

CO⁺

carbon monoxide cation

²Σ

C_∞v

325

SiO

Silicon monoxide

¹Σ

C_∞v

326

SiS

silicon monosulfide

¹Σ

C_∞v

327

TiO

Titanium monoxide

³Δ

C_∞v

328

CSe

Carbon monoselenide

¹Σ

C_∞v

329

GeO

Germanium monoxide

¹Σ

C_∞v

330

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

331

GeS

Germanium monosulfide

¹Σ

C_∞v

332

SiSe

Silicon Monoselenide

333

SiSe⁺

Silicon Monoselenide cation

334

GeSe

Germanium monoselenide

335

Nitric oxide

²Π

C_∞v

336

NO^-

nitric oxide anion

³Σ

C_∞v

337

NO⁺

nitric oxide cation

¹Σ

C_∞v

338

Mononitrogen monosulfide

²Π

C_∞v

339

Phosphorus monoxide

²Π

C_∞v

340

phosphorus sulfide

²Σ

C_∞v

341

Vanadium monoxide

⁴Σ^-

342

NSe

Nitrogen monoselenide

²Π

C_∞v

343

AsS

Arsenic monosulfide

²Π

C_∞v

344

PSe

Phosphorus monoselenide

²Π

C_∞v

345

AsSe

Arsenic monoselenide

²Π

C_∞v

346

O₂

Oxygen diatomic

³Σ_g

D_∞h

347

O₂^-

oxygen diatomic anion

²Π

D_∞h

348

O₂^--

dioxygen dianion

349

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

350

Sulfur monoxide

³Σ

C_∞v

351

Sulfur monoxide

¹Σ

C_∞v

352

SO⁺

sulfur monoxide cation

²Π

C_∞v

353

S₂

Sulfur diatomic

³Σ_g

D_∞h

354

SeO

Selenium monoxide

³Σ

C_∞v

355

TeO

Tellurium monoxide

356

Se₂

Selenium diatomic

³Σ_g

D_∞h

357

Te₂

Tellurium diatomic

358

LiOH

lithium hydroxide

¹Σ

C_∞v

359

KOH

Potassium hydroxide

¹Σ

C_∞v

360

BeOH

beryllium monohydroxide

²A^'

C_s

361

BeOH

beryllium monohydroxide

²Σ

C_∞v

362

HBO

Boron hydride oxide

¹Σ

C_∞v

363

HBS

hydrogen boron sulfide

¹Σ

C_∞v

364

COH

Hydroxymethylidyne

365

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

366

HCO

Formyl radical

²A^'

C_s

367

HCO^-

formyl anion

¹A^'

C_s

368

HCO⁺

Formyl cation

¹Σ

C_∞v

369

HNO

Nitrosyl hydride

¹A^'

C_s

370

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

371

NOH

Hydroxyimidogen

³A^"

C_s

372

NOH⁺

O-protonated nitric oxide

²A^'

C_s

373

HO₂

Hydroperoxy radical

²A^"

C_s

374

HO₂⁺

Hydroperoxy cation

³A^"

C_s

375

HSO⁺

Sulfur Monoxide, S-protonated

376

SOH

Sulfur Hydroxide

377

SOH⁺

Sulfur Monoxide, protonated

378

H₂CO

Formaldehyde

¹A₁

C_2v

379

H₂CO^-

formaldehyde anion

²A^'

C_s

380

H₂CO^-

formaldehyde anion

381

H₂CO⁺

formaldehyde cation

²B₂

C_2v

382

H₂CS

Thioformaldehyde

¹A₁

C_2v

383

H₂CS^-

thioformaldehyde anion

384

H₂CS^-

thioformaldehyde anion

385

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

386

H₂CSe

Selenoformaldehyde

387

H₂NO

nitroxide

²B₁

C_2v

388

H₂NO

nitroxide

²A^'

C_s

389

H₂O₂

Hydrogen peroxide

¹A

C₂

390

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

391

H₂OO

water oxide

392

HOSH

hydrogen thioperoxide

393

H₂S₂

Disulfane

¹A

C₂

394

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

395

H₂Se₂

hydrogen diselenide

396

CH₂OH

Hydroxymethyl radical

²A

C₁

397

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

398

CH₃O^-

methoxy anion

¹A₁

C_3v

399

CH₃O⁺

Methoxy cation

³A₁

C_3v

400

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

401

NH₂OH

hydroxylamine

¹A^'

C_s

402

NH₂OH⁺

Hydroxylamine cation

403

NH₂SH

Thiohydroxylamine

404

NH₂SH

Thiohydroxylamine

405

NH₃S

sulfidoazane

406

CH₃OH

Methyl alcohol

¹A^'

C_s

407

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

408

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

409

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

410

CH₃SH

Methanethiol

¹A^'

C_s

411

CH₃SH⁺

Methanethiol cation

²A^"

C_s

412

SiH₃OH

silanol

413

NH₂OH₂⁺

protonated hydroxylamine

414

NH₃OH⁺

N-protonated hydroxylamine

415

H₂OH₂O

water dimer

¹A^'

C_s

416

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

417

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

418

LiF

lithium fluoride

¹Σ

C_∞v

419

LiCl

lithium chloride

¹Σ

C_∞v

420

NaF

sodium fluoride

¹Σ

C_∞v

421

NaF⁺

sodium fluoride cation

²Σ

C_∞v

422

NaCl

Sodium Chloride

¹Σ

C_∞v

423

LiBr

Lithium Bromide

¹Σ

C_∞v

424

LiI

Lithium Iodide

425

NaI

Sodium Iodide

426

LiF⁺

lithium fluoride cation

²Π

C_∞v

427

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

428

TiCl

Titanium Monochloride

⁴Σ

C_∞v

429

ZnF

Zinc monofluoride

²Σ

C_∞v

430

CaBr

Calcium monobromide

431

Boron monofluoride

¹Σ

C_∞v

432

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

433

AlCl

Aluminum monochloride

¹Σ

C_∞v

434

ScF

Scandium monofluoride

¹Σ

C_∞v

435

GaF

Gallium monofluoride

¹Σ

C_∞v

436

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

437

AlBr

Aluminum monobromide

438

GaCl

Gallium monochloride

¹Σ_G

C_∞v

439

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

440

AlI

Aluminum monoiodide

441

GaBr

Gallium monobromide

442

Fluoromethylidyne

²Π

C_∞v

443

SiF

silicon monofluoride

²Π

C_∞v

444

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

445

SiCl

Clorosilylidyne

²Π

C_∞v

446

CBr

Carbon monobromide

²Π

C_∞v

447

GeF

Germanium monofluoride

²Π

C_∞v

448

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

449

GeCl

Germanium monochloride

²Π

C_∞v

450

GeCl⁺

Germanium monochloride cation

451

SiBr

Silicon monobromide

²Π

C_∞v

452

SiBr⁺

Silicon monobromide cation

453

NCl

nitrogen monochloride

³Σ

C_∞v

454

AsF

Arsenic monofluoride

³Σ

C_∞v

455

AsCl

Arsenic monochloride

³Σ

C_∞v

456

PBr

Phosphorus monobromide

457

Oxygen monofluoride

²Π

C_∞v

458

ClO

Monochlorine monoxide

²Π

C_∞v

459

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

460

Monosulfur monofluoride

²Π

C_∞v

461

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

462

SCl

sulfur monochloride

²Π

C_∞v

463

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

464

BrO

Bromine monoxide

²Π

C_∞v

465

BrO⁺

Bromine monoxide cation

466

SeF

Selenium monofluoride

²Π

C_∞v

467

SBr

Sulfur monobromide radical

468

SBr⁺

Sulfur monobromide cation

469

SeCl

Selenium monochloride

²Π

C_∞v

470

SeBr

Selenium monobromide

471

BrCl

Bromine monochloride

¹Σ

C_∞v

472

F₂

Fluorine diatomic

¹Σ_g

D_∞h

473

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

474

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

475

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

476

ClF⁺

clorine monofluoride cation

²Π

C_∞v

477

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

478

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

479

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

480

BrF

Bromine monofluoride

¹Σ

C_∞v

481

Iodine monofluoride

¹Σ

C_∞v

482

Br₂

Bromine diatomic

¹Σ_g

D_∞h

483

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

484

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

485

ICl

Iodine monochloride

¹Σ

C_∞v

486

IBr

Iodine monobromide

¹Σ

C_∞v

487

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

488

HCF

Fluoromethylene

¹A^'

C_s

489

HCF

Fluoromethylene

³A^"

C_s

490

HSiF

fluorosilylene

491

HSiCl

Chlorosilylene

492

HSiBr

monobromosilylene

493

HOF

Hypofluorous acid

¹A^'

C_s

494

HOCl

hypochlorous acid

¹A^'

C_s

495

HOCl⁺

hypochlorous acid cation

496

HOBr

Hypobromous acid

¹A^'

C_s

497

HOI

Hypoiodous acid

498

F₂H⁺

Fluorine, protonated

¹A^'

C_s

499

ClFH⁺

Chlorine fluoride, F-protonated

500

FClH⁺

Chlorine fluoride, Cl-protonated

501

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

502

CH₂Br

bromomethyl radical

503

CH₂F

fluoromethyl radical

²A

C_s

504

CH₂F⁺

fluoromethyl cation

505

CH₂Cl⁺

chloromethyl cation

506

CH₂Cl

chloromethyl radical

²A^'

C_s

507

CH₂Cl

chloromethyl radical

²B₁

C_2v

508

NH₂Cl

chloramine

¹A^'

C_s

509

CH₃F⁺

methyl fluoride cation

510

CD₃F

methylfluoride-d3

¹A₁

C_3v

511

CH₃F

Methyl fluoride

¹A₁

C_3v

512

CH₃Cl

Methyl chloride

¹A₁

C_3v

513

CH₃Cl⁺

Methyl chloride cation

514

SiH₃F

monofluorosilane

¹A₁

C_3v

515

SiH₃Cl

chlorosilane

¹A₁

C₁

516

CH₃Br

methyl bromide

¹A₁

C_3v

517

GeH₃F

monofluorogermane

518

GeH₃Cl

monochlorogermane

519

SiH₃Br

bromosilane

¹A₁

C_3v

520

SiH₃I

Silyl Iodide

521

NH₃Cl⁺

protonated monochloroammonia

522

CH₃ClH⁺

methyl chloride, protonated

523

NH₄Cl

Ammonium chloride

524

LiNe⁺

Lithium Neon cation

525

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

526

Ar₂

Argon diatomic

¹S_g

D_∞h

527

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

528

Li₃

Lithium trimer

²B₂

C_2v

529

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

530

C₃

carbon trimer

¹Σ_g

D_∞h

531

C₃

carbon trimer

¹A₁

C_2v

532

SiC₂

Silicon dicarbide

533

C₃H₃

cyclopropenyl radical

²A^'

C_s

534

C₃H₄

cyclopropene

¹A₁

C_2v

535

CH₂CCH₂

allene

¹A₁

D_2d

536

CH₃CCH

propyne

¹A^'

C_3v

537

C₃H₅

Allyl radical

²A₂

C_2v

538

C₃H₅

Allyl radical

²A^"

C_s

539

C₃H₆

Cyclopropane

¹A₁^'

D_3h

540

CH₂CHCH₃

Propene

¹A^'

C_s

541

C₃H₇

n-Propyl radical

²A^"

C₁

542

C₃H₇⁺

cyclopropane, protonated

543

CH₃CHCH₃

Isopropyl radical

²A

C₂

544

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

545

C₃H₈

Propane

¹A₁

C_2v

546

Si₃H₈

trisilane

547

LiCN

lithium cyanide

¹Σ

C*V LiCN

548

LiCN

lithium cyanide

¹A^'

C_s

549

LiCN

lithium cyanide

¹Σ

C*V LiNC

550

NaCN

Sodium Cyanide

¹Σ

C_∞v

551

NaCN

Sodium Cyanide

¹A

C_s

552

NaCN

Sodium Cyanide

¹Σ

C_∞v

553

KCN

Potassium cyanide

¹Σ

C_∞v

554

KCN

Potassium cyanide

¹Σ

C_∞v

555

KCN

Potassium cyanide

¹A^'

C_s

556

ZnCN

Zinc monocyanide

²Σ

C_∞v

557

ZnNC

Zinc isocyanide

²Σ

C_∞v

558

AlCN

Aluminum monocyanide

559

AlNC

Aluminum isocyanide

560

CNN

Diazocarbene

561

N₃

azide radical

²Π_g

D_∞h

562

N₃⁺

azide cation

³Σ_g

D_∞h

563

N₃⁺

azide cation

³Σ

C_∞v

564

HCCN

cyanomethylene

³A^"

C_s

565

HCCN

cyanomethylene

³Σ

C_∞v

566

HCCN

cyanomethylene

567

HN₃

hydrogen azide

¹A^'

C_s

568

HN₃⁺

Hydrazoic acid cation

569

HNCNH

diiminomethane

¹A

C₂

570

NH₂CN

cyanamide

¹A₁

C_2v

571

HNNNH⁺

1,2-Triazadienium

572

NH₂NN⁺

hydrazoic acid, protonated

573

CH₃CN

Acetonitrile

¹A₁

C_3v

574

CH₃CN^-

acetonitrile anion

²E

C_3v

575

CH₃CN^-

acetonitrile anion

²A^'

C_s

576

CHNCH₂

2H-Azirine

577

CHNHCH

1H-Azirine

578

H₂CCNH

Ethenimine

579

H₂CNCH

methyleneaminomethylene

580

HCCNH₂

Ethynamine

581

HCNCH₂⁺

2H-Azirine cation

582

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

583

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

584

NH₂CNH⁺

cyanamide, cn protonated

585

NH₃CN⁺

cyanamide, amine protonated

586

CH₂CHNH

vinylazine

²A^"

CS cis

587

CH₂CHNH

vinylazine

²A^"

CS trans

588

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

589

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

590

CH₃CH₂NH₂

Ethylamine

591

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

592

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

593

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

594

Li₂O

dilithium oxide

¹Σ_g

D_∞h

595

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

596

Li₂S

dilithium sulfide

¹A₁

C_2v

597

Na₂O

disodium monoxide

¹Σ_g

Linear

598

Na₂O

disodium monoxide

¹A₁

C_2v

599

Na₂S

Sodium sulfide

600

Na₂S

Sodium sulfide

601

LiO₂

Lithium dioxide

602

NaO₂

Sodium superoxide

603

CCO

Dicarbon monoxide

³Σ

C_∞v

604

CCO

Dicarbon monoxide

¹Π

C_∞v

605

NCO

isocyanato radical

²Π

C_∞v

606

N₂O

Nitrous oxide

¹Σ

C_∞v

607

N₂O^-

Nitrous oxide anion

²A^'

C_s

608

CO₂

Carbon dioxide

¹Σ_g

D_∞h

609

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

610

OCS

Carbonyl sulfide

¹Σ

C_∞v

611

CS₂

Carbon disulfide

¹Σ_g

D_∞h

612

CS₂^-

Carbon disulfide anion

²A₁

C_2v

613

TiO₂

Titanium dioxide

¹A₁

C_2v

614

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

615

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

616

OCSe

Carbonyl selenide

¹Σ

C_∞v

617

SCSe

Carbon sulfide selenide

618

CSe₂

Carbon diselenide

¹A₁

D_∞h

619

SCTe

Carbon sulfide Telluride

620

NO₂

Nitrogen dioxide

²A₁

C_2v

621

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

622

NSO

sulfinyl amidogen

623

SNO

Nitrogen oxide sulfide

624

O₃

Ozone

¹A₁

C_s

625

SO₂

Sulfur dioxide

¹A₁

C_2v

626

SSO

Disulfur monoxide

¹A^'

C_s

627

S₃

Sulfur trimer

¹A₁

C_2v

628

S₃

Sulfur trimer

629

S₃⁺

Sulfur trimer cation

²B₂

C_2v

630

SeO₂

Selenium dioxide

¹A₁

C_2v

631

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

632

TeO₂

Tellurium Dioxide

633

HCCO

ketenyl radical

²Π

C_∞v

634

HCCO

ketenyl radical

²A^"

C_s

635

HCNO

fulminic acid

¹Σ

C_∞v

636

HCNO

fulminic acid

¹A^'

C_s

637

HNCS

Isothiocyanic acid

638

HNCS

Isothiocyanic acid

639

HSCN

thiocyanic acid

¹A^'

C_s

640

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

641

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

642

HOCO

Hydrocarboxyl radical

¹A^'

cis

643

HOCO

Hydrocarboxyl radical

¹A^'

trans

644

O₃H⁺

protonated ozone

¹A^'

C_s

645

O₃H⁺

protonated ozone

646

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

647

C₂H₂O

Oxirene

¹A₁

C_2v

648

CH₂CO

Ketene

¹A₁

C_2v

649

CH₂CS

Thioketene

650

Be(OH)₂

Beryllium hydroxide

651

Be(OH)₂

Beryllium hydroxide

652

Be(OH)₂

Beryllium hydroxide

653

NH₂NO

Nitrosamide

¹A

C₁

654

H₂COO

Dioxymethyl radical

²A^'

C_s

655

H₂COO⁺

dioxymethyl cation

²A^'

C_s

656

HCOOH

Formic acid

¹A^'

C_s

657

HCOOH

Formic acid

658

HSSSH

trisulfane

¹A^'

C_s

659

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

660

BH₃CO

Borane carbonyl

¹A₁

C_3v

661

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

662

CH₂COH⁺

ketene, protonated

663

CH₂NOH

formaldoxime

¹A^'

C_s

664

CH₃NO

nitrosomethane

¹A^'

C_s

665

CHONH₂

formamide

¹A^'

Planar

666

CHONH₂

formamide

¹A

Non-Planar

667

CNOH₃

1,2-oxaziridine

¹A

C₁

668

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

669

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

670

CHSNH₂

thioformamide

671

NHCHSH

Methanimidothioic acid

672

C₂H₄O

Ethylene oxide

¹A₁

C_2v

673

C₂H₄O⁺

ethylene oxide cation

674

CH₃CHO

Acetaldehyde

¹A^'

C_s

675

CH₃CHO⁺

acetaldehyde cation

676

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

677

C₂H₄S

Thiirane

¹A₁

C_2v

678

CH₂CHSH

Ethenethiol

679

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

680

NH₂CHOH⁺

Formamide, O-protonated

681

CH₃SSH

Hydrogen methyl disulfide

682

HSCH₂SH

Methanedithiol

683

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

684

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

685

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

686

NH₂CH₂OH

aminomethanol

687

CH₃CH₂OH

Ethanol

¹A^'

C_s

688

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

689

CH₃CH₂SH

ethanethiol

¹A^'

C_s

690

CH₃CH₂SH

ethanethiol

¹A

C₁

691

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

692

CH₃SCH₃⁺

dimethyl sulfide cation

693

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

694

CuF₂

Copper difluoride

²Π_g

D_∞h

695

CNF

iso cyanogen fluoride

¹Σ

C_∞v

696

BrCN

Cyanogen bromide

¹Σ

C_∞v

697

ICN

Cyanogen iodide

¹Σ

C_∞v

698

FBO

Boron monofluoride monoxide

699

BeBr₂

Beryllium bromide

700

CaBr₂

Calcium dibromide

701

FCO

Carbonyl fluoride

²A^'

C_s

702

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

703

ClCO

carbonyl monochloride

²A^'

C_s

704

BF₂

Boron difluoride radical

²A₁

C_2v

705

FNO

Nitrosyl fluoride

¹A^'

C_s

706

ClNO

Nitrosyl chloride

¹A^'

C_s

707

FNS

Thionitrosyl fluoride

¹A^'

C_s

708

FSN

Thiazyl fluoride

¹A^'

C_s

709

OPCl

Phosphorus oxychloride

710

INO

Nitrosyl iodide

¹A^'

C_s

711

CF₂

Difluoromethylene

¹A₁

D_∞h

712

CFCl

chlorofluoromethylene

¹A^'

C_s

713

SiF₂

Silicon difluoride

¹A₁

C_2v

714

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

715

GeCl₂

Germanium dichloride

¹A₁

C_2v

716

CBr₂

dibromomethylene

¹A₁

C_2v

717

CBr₂

dibromomethylene

³B₁

C_2v

718

FOO⁺

Fluorine dioxide cation

719

OClO

Chlorine dioxide

²B₁

D_∞h

720

OClO^-

Chlorine dioxide anion

¹A^'

C_s

721

ClSO

Sulfur chloride oxide

²A^"

C_s

722

BrOO

Bromine dioxide

723

OBrO

Bromine dioxide radical

²B₁

C_2v

724

PF₂

Phosphorus difluoride

725

PF₂⁺

Phosphorus difluoride cation

726

FClO

chlorosyl fluoride

¹A^'

C_s

727

ClOF

Chlorine hypofluorite

¹A^'

C_s

728

SF₂

sulfur difluoride

¹A₁

C_2v

729

SeF₂

Selenium difluoride

730

SeCl₂

Selenium Dichloride

731

SBr₂

Sulfur dibromide

732

SeBr₂

Selenium dibromide

733

Br₃^-

tribromide anion

734

I₃^-

triiodide

735

SFCl

Sulfur chloride fluoride

736

HCCF

Fluoroacetylene

¹Σ

C_∞v

737

HCCCl

Chloroacetylene

¹Σ

C_∞v

738

HCCBr

bromoacetylene

¹Σ

C_∞v

739

HFCO⁺

formyl fluoride cation

²A^'

C_s

740

CHCl₂

dichloromethyl radical

²B₁

C_2v

741

CHCl₂

dichloromethyl radical

²A^'

C_s

742

CHF₂

difluoromethyl radical

²A

C_s

743

CHF₂⁺

difluoromethyl cation

744

CHFCl

Chlorofluoromethyl radical

745

CHFCl⁺

Chlorofluoromethyl cation

746

CHCl₂⁺

dichloromethyl cation

747

CHBr₂

dibromomethyl radical

748

NHF₂

difluoramine

749

NHCl₂

dichloroamine

750

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

751

SiH₂F₂

difluorosilane

752

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

753

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

754

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

755

CH₂FI

fluoroiodomethane

756

CH₂Br₂

dibromomethane

¹A₁

C_2v

757

CH₂ClI

chloroiodomethane

758

CH₂BrI

bromoiodomethane

759

CH₂I₂

Diiodomethane

760

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

761

CH₃MgBr

Methyl Magnesium Bromide

762

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

763

C₂H₃I

Vinyl iodide

764

CH₂FOH

fluoromethanol

765

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

766

CHClCH₃

1-chloroethyl radical

²A

C₁

767

C₂H₅Br

Ethyl bromide

¹A^'

C_s

768

XeF₂

Xenon difluoride

769

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

770

C₄

Carbon tetramer

³Σ_g

D_∞h

771

C₄

Carbon tetramer

772

C₄H₂

Diacetylene

¹Σ_g

D_∞h

773

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

774

C₄H₄

Tetrahedrane

775

C₄H₆

1-Methylcyclopropene

¹A

C₁

776

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

777

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

778

C₄H₈

methylcyclopropane

¹A^'

C_s

779

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

780

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

781

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

782

Li₃N

trilithium nitride

¹A^'

D_3h

783

Li₃N

trilithium nitride

¹A₁

C_3v

784

C₂N₂

Cyanogen

¹Σ_g

D_∞h

785

As₄

Arsenic tetramer

¹A₁

T_d

786

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

787

H₂CNCN

cyanamide, methylene

788

HNCCNH

Ethenediimine

789

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

790

CH₃N₃

methyl azide

¹A^'

C_s

791

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

792

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

793

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

794

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

795

C₂H₅CN

ethyl cyanide

¹A^'

C_s

796

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

797

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

798

H₂NCHCHNH₂

diaminoethylene

799

CH₇N₃

triaminomethane

800

C₄H₈

cyclobutane

¹A₁

D_2d

801

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

802

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

803

N(SiH₃)₃

trisilylamine

804

(CH₃)₃NH⁺

protonated trimethyl amine

805

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

806

K₂O₂

dipotassium dioxide

807

C₃O

Tricarbon monoxide

¹Σ

C_∞v

808

ONNO

NO dimer

¹A_g

trans C2H

809

ONNO

NO dimer

¹A₁

cis C2V

810

S₂N₂

Disulfur dinitride

¹A_G

D_2h

811

CS₃^--

Carbonotrithioate

812

NO₃^-

nitrate anion

¹A₁^'

D_3h

813

SO₃

Sulfur trioxide

¹A₁^'

D_3h

814

SO₃^--

Sulfate dianion

815

S₄

Sulfur tetramer

816

S₄

Sulfur tetramer

817

S₄

Sulfur tetramer

818

TeO₃

Tellurium trioxide

819

HNO₃

Nitric acid

¹A^'

C_s

820

NH₂NO₂

nitramide

¹A^'

C_s

821

C₃H₂O

Propadienal

822

C₃H₂O

Propadienal

823

C₂H₂O₂

Ethanedial

¹A_g

C_2h

824

H₂SO₃

Sulfurous acid

¹A^'

C_s

825

C₂H₃NO

Nitrosoethylene

826

CH₃NCO

methylisocyante

827

HOCH₂CN

cyanomethanol

828

CH₃NO₂

Methane, nitro-

¹A^'

C_s

829

NH₂COOH

Carbamic acid

¹A^'

C_s

830

NH₂COOH

Carbamic acid

¹A

C₁

831

H₃AlO₃

Aluminum hydroxide

832

CH₂CHCHO

Acrolein

¹A^'

C_s

833

CH₂CHCHO

Acrolein

834

NH₂CONH₂

Urea

¹A₁

C_2v

835

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

836

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

837

CH₃COCH₂

Acetonyl radical

²A^"

C_s

838

CH₂C(OH)NH₂

1-amino vinyl alchohol

839

CH₃C(OH)=NH

Ethaninidic acid

840

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

841

HCONHCH₃

N-methylformamide

¹A^'

CS cis

842

HCONHCH₃

N-methylformamide

¹A^'

CS trans

843

CH₃CSNH₂

Ethanethioamide

844

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

845

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

846

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

847

C₃H₅OH

Cyclopropanol

¹A

C₁

848

C₃H₆O

2-Propen-1-ol

¹A

C₁

849

C₃H₆O

Acetone enol

¹A^'

C_s

850

C₃H₆O

Oxetane

¹A₁

C_2v

851

C₃H₆O

Oxetane

¹A^'

C_s

852

CH₃CH₂CHO

Propanal

¹A^'

C_s

853

CH₃COCH₃

Acetone

¹A₁

C_2v

854

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

855

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

856

C₃H₇OH

1-Propanol

857

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

858

Li₂F₂

Lithium fluoride dimer

859

FNO₂

Nitryl fluoride

¹A₁

C_2v

860

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

861

ClONO

chlorine nitrite

¹A^'

CS cis

862

CF₂O

Carbonic difluoride

¹A₁

C_2v

863

CF₂O⁺

Carbonic difluoride cation

864

BF₃⁺

boron trifluoride cation

²B₂

C_2v

865

BF₃⁺

boron trifluoride cation

866

BClF₂

Chlorodifluoroborane

867

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

868

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

869

BCl₃⁺

Boron Trichloride cation

870

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

871

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

872

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

873

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

874

CF₂Cl

difluorochloromethyl radical

875

SiF₃

Silicon trifluoride radical

²A₁

C_3v

876

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

877

CFCl₂

dichlorofluoromethyl radical

878

CBr₃

tribromomethyl radical

879

ClO₂F

Chloryl fluoride

¹A^'

C_s

880

ClOOCl

Dichlorine dioxide

¹A

C₂

881

SSCl₂

Thiothionyl chloride

882

NF₃

Nitrogen trifluoride

¹A₁

C_3v

883

NCl₃

nitrogen trichloride

¹A₁

C_3v

884

SbF₃

Antimony Trifluoride

885

AsCl₃

Arsenous trichloride

¹A₁

C_3v

886

SbCl₃

Antimony Trichloride

887

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

888

NI₃

Nitrogen triiodide

889

PI₃

Phosphorus triiodide

890

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

891

ClF₃

Chlorine trifluoride

¹A₁

C_2v

892

IF₃

iodone trifluoride

893

HClO₃

Chloric Acid

¹A^'

C_s

894

HClO₃

Chloric Acid

¹A

C₁

895

CHF₃

Methane, trifluoro-

¹A₁

C_3v

896

SiHF₃

trifluorosilane

897

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

898

CHFClBr

fluorochlorobromomethane

¹A

C₁

899

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

900

CHF₂I

difluoroiodomethane

901

CHBr₂F

dibromofluoromethane

902

CHFClI

fluorochloroiodomethane

903

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

904

AsF₃H⁺

Arsenic trifluoride, protonated

905

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

906

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

907

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

908

CHBrCHBr

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

909

CHBrCHBr

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

910

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

911

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

912

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

913

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

914

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

915

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

916

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

917

CH₂BrCH₂Cl

1-bromo-2-chloroethane

918

CH₂BrCH₂Cl

1-bromo-2-chloroethane

919

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

920

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

921

CH₂CHCH₂F

Allyl Fluoride

922

CH₂CHCH₂F

Allyl Fluoride

923

CH₃CHCHF

trans-1-Fluoro-1-propene

924

CH₂FCH₂OH

2-fluoroethanol

925

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

926

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

927

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

928

CH₂FCH₂CH₃

1-Fluoropropane

929

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

930

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

931

B₅H₉

pentaborane9

932

C₅H₄

pentatetraene

933

C₅H₆

Propellane

¹A₁

D_3h

934

C₅H₈

Bicyclo[1.1.1]pentane

935

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

936

CH₂N₄

1H-Tetrazole

¹A^'

C_s

937

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

938

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

939

C₄H₄N

pyrrolide radical

²A₂

C_2v

940

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

941

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

942

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

943

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

944

C₄H₅N

Pyrrole

¹A₁

C_2v

945

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

946

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

947

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

948

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

949

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

950

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

951

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

952

B₂O₃

diboron trioxide

953

B₂O₃

diboron trioxide

954

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

955

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

956

HSO₄^-

bisulfate anion

¹A^'

C_s

957

CHOOCHO

diformyl ether

958

C₃H₃NO

Isoxazole

¹A^'

C_s

959

C₃H₃NO

Oxazole

¹A^'

C_s

960

C₃H₃NS

Thiazole

961

C₄H₄O

Furan

¹A₁

C₂

962

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

963

C₄H₄Se

selenophene

964

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

965

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

966

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

967

CH₂CHSCHCH₂

Divinyl sulfide

968

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

969

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

970

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

971

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

972

C₄H₁₀O

1-Butanol

¹A^'

C_s

973

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

974

C₄H₁₀O

Methyl propyl ether

¹A

C₁

975

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

976

C₄H₉SH

1-Butanethiol

977

BrONO₂

Bromine nitrate

¹A^'

C_s

978

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

979

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

980

TiF₄

Titanium tetrafluoride

¹A₁

T_d

981

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

982

GeF₄

Germanium tetrafluoride

¹A₁

T_d

983

CCl₄

Carbon tetrachloride

¹A₁

T_d

984

CBrCl₂F

bromodichlorofluoromethane

985

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

986

CBr₂ClF

dibromochlorofluoromethane

987

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

988

CCl₃I

trichloroiodomethane

989

CFBr₃

fluorotribromomethane

¹A₁

C_3v

990

CFClBrI

fluorochlorobromoiodomethane

991

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

992

CF₂I₂

difluorodiiodomethane

993

CBr₄

Carbon tetrabromide

¹A₁

T_d

994

CCl₂I₂

dichlorodiiodomethane

995

SiBr₄

Silicon tetrabromide

¹A₁

T_d

996

GeBr₄

Germanium tetrabromide

997

CI₄

tetraiodomethane

998

SiI₄

silicon tetraiodide

999

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1000

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1001

SeF₄

Selenium tetrafluoride

1002

SCl₄

Sulfur tetrachloride

1003

CH₂ClCCCl

1,3-dichloropropyne

1004

CHCl₂CCH

3,3-dichloropropyne

1005

CHCl₂CHO

dichloroacetaldehyde

1006

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1007

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1008

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1009

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1010

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1011

CH₂FCH₂CH₂F

1,3-difluoropropane

1012

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1013

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1014

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1015

XeF₄

Xenon tetrafluoride

1016

C₂H₂N₂O

Furazan

1017

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1018

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1019

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1020

C₆H₆

Prismane

1021

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1022

C₆H₆

Benzene

¹A_1g

D_6h

1023

C₆H₆

Benzvalene

¹A₁

C_2v

1024

C₆H₆

Dewar Benzene

1025

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1026

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1027

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1028

C₆H₈

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

¹A^'

C_2h

1029

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1030

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1031

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1032

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1033

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1034

C₆H₁₂

hex-1-ene

¹A^'

C_s

1035

N₃P₃

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

1036

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1037

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1038

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1039

C₃H₂O₃

vinylene carbonate

1040

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1041

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1042

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1043

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1044

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1045

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1046

C₅H₆O

2H-Pyran

1047

C₅H₆O

Pentadienal

1048

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1049

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1050

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1051

C₅H₈O

Cyclopentanone

¹A

C₂

1052

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1053

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1054

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1055

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1056

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1057

C₄F₂

difluorobutadiyne

1058

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1059

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1060

C₂ClF₃

Ethene, chlorotrifluoro-

1061

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1062

CFClCClF

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

¹A_G

C_2h

1063

CFClCFCl

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

¹A₁

C_2v

1064

C₂Br₄

tetrabromoethene

1065

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1066

SiF₅^-

silicon pentafluoride anion

1067

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1068

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1069

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1070

IF₅

pentafluoroiodine

1071

CHFClCHClF

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

¹A_G

C_i

1072

CHFClCHFCl

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

¹A

C₂

1073

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1074

CHCl₂CHCl₂

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

1075

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1076

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1077

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1078

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1079

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1080

C₄H₈O₂

Butanoic acid

¹A

C₁

1081

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1082

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1083

CH(CN)₃

tricyanomethane

1084

HN=C=C(CN)₂

Dicyanoketenimine

1085

C₅H₄O₂

furfural

¹A^'

OCCO cis

1086

C₅H₄O₂

furfural

¹A^'

OCCO trans

1087

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1088

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1089

C₅H₈O₂

Acetylacetone

¹A

C₂

1090

C₇H₁₀

Norbornene

1091

C₆H₁₂O

Oxepane

1092

F₂CCCF₂

tetrafluoroallene

1093

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1094

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1095

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1096

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1097

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1098

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1099

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1100

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1101

C₈H₆

Calicene

¹A₁

C_2v

1102

C₈H₈

cubane

¹A_1G

O_h

1103

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1104

C₈H₁₆

cyclooctane

¹A₁

D_4d

1105

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1106

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1107

S₄N₄

Tetrasulfur tetranitride

1108

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1109

C₅H₉NO₂

Proline

¹A

C₁

1110

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1111

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1112

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1113

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1114

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1115

C₆H₄Cl₂

1,4-dichlorobenzene

1116

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1117

C₉H₂₀

Nonane

¹A₁

C_2v

1118

C(CN)₄

tetracyanomethane

¹A₁

T_d

1119

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1120

C₃F₆

hexafluoropropene

1121

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1122

C₈H₁₈O

1-Octanol

1123

C₁₀H₈

Azulene

¹A₁

C_2v

1124

C₁₀H₈

naphthalene

¹A_g

D_2h

1125

C₁₀H₁₀

bullvalene

1126

C₁₀H₂₂

Decane

¹A_G

C_2h

1127

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1128

C₁₂H₈

biphenylene

¹A_g

D_2h

1129

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1130

S₂F₁₀

disulphur decafluoride

1131

C₁₃H₁₀

Fluorene

1132

C₁₄H₁₄

Bibenzyl

¹A

C₂

1133

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1134

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1135

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1136

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1137

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH	sodium hydride	nah
20	NaH^-	sodium hydride anion	nah-
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Be⁺	Beryllium atom cation	be+
24	Mg^-	Magnesium atom anion	mg-
25	Mg⁺	Magnesium atom cation	mg+
26	Ca	Calcium atom	ca
27	Ca^-	Calcium atom anion	ca-
28	Ca⁺	Calcium atom cation	ca+
29	Zn	Zinc atom	zn
30	Zn^-	Zinc atom anion	zn-
31	Zn⁺	Zinc atom cation	zn+
32	BeH^-	berylium monohydride anion	beh-
33	BeH⁺	beryllium monohydride cation	beh+
34	MgH^-	magnesium monohydride anion	mgh-
35	MgH⁺	magnesium monohydride cation	mgh+
36	CaH⁺	Calcium monohydride cation	cah+
37	ZnH	Zinc monohydride	znh
38	BeH₂	beryllium dihydride	beh2
39	CaH₂	Calcium Hydride	cah2
40	ZnH₂	Zinc hydride	znh2
41	B^-	Boron atom anion	b-
42	B⁺	Boron atom cation	b+
43	BH^-	boron monohydride anion	bh-
44	BH⁺	boron monohydride cation	bh+
45	AlH	aluminum monohydride	alh
46	AlH^-	aluminum monohydride anion	alh-
47	AlH⁺	aluminum monohydride cation	alh+
48	BH₂	boron dihydride	bh2
49	BH₂⁺	Boron dihydride cation	bh2+
50	AlH₂	aluminum dihydride	alh2
51	AlH₂^-	aluminum dihydride anion	alh2-
52	AlH₂⁺	aluminum dihydride cation	alh2+
53	BH₃	boron trihydride	bh3
54	BH₃^-	boron trihydride anion	bh3-
55	AlH₃⁺	aluminum trihydride cation	alh3+
56	GaH₃	Gallium trihydride	gah3
57	AlH₄^-	Aluminum tetrahydride anion	alh4-
58	C^-	Carbon atom anion	c-
59	C⁺	Carbon atom cation	c+
60	Si⁺	Silicon atom cation	si+
61	Ti	Titanium atom	ti
62	Ti^-	Titanium atom anion	ti-
63	Ti⁺	Titanium atom cation	ti+
64	CH^-	methylidyne anion	ch-
65	CH⁺	Methylidyne cation	ch+
66	SiH₂	silicon dihydride	sih2
67	SiH₂^-	silicon dihydride anion	sih2-
68	SiH₂⁺	silicon dihydride cation	sih2+
69	SiH₃^-	Silyl anion	sih3-
70	CD₄	methane-d4	cd4
71	CH₂D₂	methane-d2	ch2d2
72	CH₃D	methane-d	ch3d
73	CH₄⁺	Methane cation	ch4+
74	CHD₃	methane-d3	chd3
75	SiH₄⁺	Silane cation	sih4+
76	N^-	Nitrogen atom anion	n-
77	N⁺	Nitrogen atom cation	n+
78	P^-	Phosphorus atom anion	p-
79	P⁺	Phosphorus atom cation	p+
80	NH	Imidogen	nh
81	NH^-	Imidogen anion	nh-
82	NH⁺	imidogen cation	nh+
83	PH^-	phosphorus monohydride anion	ph-
84	PH⁺	phosphorus monohydride cation	ph+
85	ND₂	Amidogen-d2	nd2
86	NH₂^-	amino anion	nh2-
87	PH₂	Phosphino radical	ph2
88	PH₂^-	Phosphino anion	ph2-
89	PH₂⁺	Phosphino cation	ph2+
90	AsH₂	Arsenic dihydride	ash2
91	AsH₂⁺	Arsenic dihydride cation	ash2+
92	ND₃	Ammonia-d3	nd3
93	O^-	Oxygen atom anion	o-
94	O⁺	Oxygen atom cation	o+
95	Cr	Chromium atom	cr
96	DO	Hydroxyl-d	od
97	DS	Mercapto-d	ds
98	D₂O	Deuterium oxide	d2o
99	D₂S	Hydrogen sulfide-d2	d2s
100	Mn	Manganese atom	mn
101	I	Iodine atom	iodine
102	I^-	Iodine atom anion	iodine-
103	I⁺	Iodine atom cation	iodine+
104	DF	Hydrofluoric acid-d	df
105	DCl	Hydrochloric acid-d	dcl
106	HI	Hydrogen iodide	hi
107	HI⁺	Hydrogen iodide cation	hi+
108	H₂F⁺	dihydrogen fluoride cation	h2f+
109	H₂I⁺	Iodonium	h2i+
110	Ne^-	Neon atom anion	ne-
111	Ar	Argon atom	ar
112	Ar^-	Argon atom anion	ar-
113	Ar⁺	Argon atom cation	ar+
114	Fe	Iron atom	fe
115	NeH⁺	neon hydrogen cation	neh+
116	Co	Cobalt atom	cobalt
117	Ni	Nickel atom	ni
118	Li₂	Lithium diatomic	li2
119	Li₂^-	lithium diatomic anion	li2-
120	NaLi^-	lithium sodium anion	lina-
121	NaLi⁺	lithium sodium cation	lina+
122	LiK	Lithium Potassium	lik
123	NaK	Sodium Potassium	nak
124	K₂	Potassium diatomic	k2
125	Cu₂	Copper diatomic	cu2
126	Be₂^-	Beryllium diatomic anion	be2-
127	Be₂⁺	Beryllium diatomic cation	be2+
128	Mg₂	Magnesium diatomic	mg2
129	Mg₂^-	magnesium diatomic anion	mg2-
130	Mg₂⁺	magnesium diatomic cation	mg2+
131	Ca₂	Calcium diatomic	ca2
132	B₂^-	Boron diatomic anion	b2-
133	Al₂	Aluminum diatomic	al2
134	Al₂^-	aluminum diatomic anion	al2-
135	Al₂⁺	aluminum diatomic cation	al2+
136	LiBH₄	Lithium borohydride	libh4
137	BC^-	boron monocarbide anion	bc-
138	BC⁺	boron monocarbide cation	bc+
139	C₂^-	carbon diatomic anion	c2-
140	SiC^-	silicon monocarbide anion	sic-
141	SiC⁺	silicon monocarbide cation	sic+
142	Si₂	Silicon diatomic	si2
143	Si₂^-	silcon diatomic anion	si2-
144	Si₂⁺	silcon diatomic cation	si2+
145	C₂H⁺	Ethynyl cation	c2h+
146	ZnCH₂	Zinc methylene	znch2
147	CCH₂	vinylidene	vinylidene
148	CuCH₃	monomethyl copper	cuch3
149	ZnCH₃	Zinc monomethyl	znch3
150	CH₃CH	methylmethylene	ch3ch
151	CH₂SiH₂	silaethylene	ch2sih2
152	C₂H₅⁺	Ethyl cation	c2h5+
153	CH₃SiH₃	methyl silane	ch3sih3
154	GeH₃CH₃	methyl germane	geh3ch3
155	C₂H₇⁺	Ethane, protonated	c2h7+
156	LiN⁺	Lithium Nitride cation	lin+
157	BeN^-	Beryllium mononitride anion	ben-
158	BN^-	boron nitride anion	bn-
159	AlN^-	aluminum mononitride anion	aln-
160	AlN⁺	aluminum mononitride cation	aln+
161	BN⁺	boron nitride cation	bn+
162	AlN	Aluminum nitride	aln
163	CN⁺	Cyano cation	cn+
164	CP	Carbon monophosphide	cp
165	CP^-	carbon monophosphide anion	cp-
166	CP⁺	carbon monophosphide cation	cp+
167	SiN	Silicon nitride	sin
168	SiN^-	silicon mononitride anion	sin-
169	SiN⁺	silicon mononitride cation	sin+
170	SiP^-	Silicon monophosphide anion	sip-
171	SiP⁺	Silicon monophosphide cation	sip+
172	TiN	Titanium mononitride	tin
173	PN^-	phosphorus nitride anion	pn-
174	PN⁺	phosphorus nitride cation	pn+
175	P₂^-	phosphorus diatomic anion	p2-
176	P₂⁺	phosphorus diatomic cation	p2+
177	AsN	Arsenic mononitride	asn
178	AsP	Arsenic monophosphide	asp
179	SbN	Antimony nitride	sbn
180	As₂	Arsenic diatomic	as2
181	HNB	hydrogen nitrogen boron	hnb
182	HNC	hydrogen isocyanide	hnc
183	HCN^-	Hydrogen cyanide anion	hcn-
184	HCP	Phosphaethyne	hcp
185	NNH	Dinitrogen monohydride	nnh
186	HPO	Hydrogen phosphorus oxide	hpo
187	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
188	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
189	H₂CN⁺	hydrocyanonium cation	h2cn+
190	HCNH⁺	N-protonated HCN	hcnh+
191	P₂H₄	Diphosphine	p2h4
192	CH₃PH₂	Methyl phosphine	ch3ph2
193	CH₃NH₃⁺	protonated methylamine	ch3nh3+
194	LiO^-	lithium oxide anion	lio-
195	LiO⁺	lithium oxide cation	lio+
196	NaO^-	sodium oxide anion	nao-
197	NaO⁺	sodium oxide cation	nao+
198	CuO	Copper Monoxide	cuo
199	BeO	beryllium oxide	beo
200	BeO^-	Beryllium monoxide anion	beo-
201	BeS	beryllium sulfide	bes
202	MgO	magnesium oxide	mgo
203	MgO^-	magnesium oxide anion	mgo-
204	MgO⁺	magnesium oxide cation	mgo+
205	MgS	magnesium sulfide	mgs
206	MgS^-	magnesium sulfide anion	mgs-
207	MgS⁺	magnesium sulfide cation	mgs+
208	ZnO	zinc monoxide	zno
209	ZnS	Zinc sulfide	zns
210	BeS^-	Beryllium monosulfide anion	bes-
211	BeS⁺	Beryllium monosulfide cation	bes+
212	BO^-	boron monoxide anion	bo-
213	AlO	Aluminum monoxide	alo
214	AlO^-	Aluminum monoxide anion	alo-
215	AlO⁺	aluminum monoxide cation	alo+
216	BS	boron sulfide	bs
217	BS^-	boron monosulfide anion	bs-
218	BS⁺	boron monosulfide cation	bs+
219	AlS	Aluminum sulfide	als
220	AlS^-	aluminum monosulfide anion	als-
221	AlS⁺	aluminum monosulfide cation	als+
222	BO⁺	boron monoxide cation	bo+
223	CS	carbon monosulfide	cs
224	CS^-	carbon monosulfide anion	cs-
225	CS⁺	carbon monosulfide cation	cs+
226	SiO^-	silicon monoxide anion	sio-
227	SiO⁺	silicon monoxide cation	sio+
228	SiS^-	silicon monosulfide anion	sis-
229	SiS⁺	silicon monosulfide cation	sis+
230	CSe^-	Carbon monoselenide anion	cse-
231	CSe⁺	Carbon monoselenide cation	cse+
232	NS⁺	nitrogen sulfide cation	ns+
233	PO^-	phosphorus monoxide anion	po-
234	PO⁺	phosphorus monoxide cation	po+
235	PS^-	phosphorus monosulfide anion	ps-
236	PS⁺	phosphorus monosulfide cation	ps+
237	AsO	Arsenic monoxide	aso
238	SO^-	sulfur monoxide anion	so-
239	S₂^-	sulfur diatomic anion	s2-
240	S₂⁺	sulfur diatomic cation	s2+
241	SeO^-	selenium monoxide anion	seo-
242	SeO⁺	selenium monoxide cation	seo+
243	SeS	Selenium monosulfide	ses
244	SeS^-	selenium monosulfide anion	ses-
245	SeS⁺	selenium monosulfide cation	ses+
246	Se₂^-	selenium diatomic anion	se2-
247	Se₂⁺	selenium diatomic cation	se2+
248	NaOH	sodium hydroxide	naoh
249	MgOH	magnesium hydroxide	mgoh
250	CaOH	Calcium monohydroxide	caoh
251	HCS	Thioformyl radical	hcs
252	HCS^-	Thioformyl anion	hcs-
253	HCS⁺	Thioformyl cation	hcs+
254	HNO^-	Nitrosyl hydride anion	hno-
255	HNS	Sulfur imide	hns
256	HO₂^-	Hydroperoxy anion	ho2-
257	HOCH	hydroxycarbene	hoch
258	CH₃O	Methoxy radical	ch3o
259	CH₃S	thiomethoxy	ch3s
260	NH₃O	Ammonia Oxide	nh3o
261	H₂POH	Phosphinous acid	h2poh
262	H₃PO	Phosphine oxide	h3po
263	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
264	CH₃SeH	Methane selenol	ch3seh
265	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
266	H₂ONH₃	Water Ammonia Dimer	h2onh3
267	LiCl^-	lithium chloride anion	licl-
268	LiCl⁺	lithium chloride cation	licl+
269	NaF^-	sodium fluoride anion	naf-
270	KF	Potassium Fluoride	kf
271	NaCl^-	sodium chloride anion	nacl-
272	NaCl⁺	sodium chloride cation	nacl+
273	KCl	Potassium Chloride	kcl
274	CuF	Copper monofluoride	cuf
275	LiBr^-	lithium bromide anion	libr-
276	LiBr⁺	lithium bromide cation	libr+
277	CuCl	Copper monochloride	cucl
278	NaBr	Sodium Bromide	nabr
279	NaBr^-	sodium bromide anion	nabr-
280	NaBr⁺	sodium bromide cation	nabr+
281	KBr	Potassium Bromide	kbr
282	KI	Potassium Iodide	ki
283	LiF^-	lithium fluoride anion	lif-
284	BeF	Beryllium monofluoride	bef
285	BeF^-	Beryllium monofluoride anion	bef-
286	BeF⁺	Beryllium monofluoride cation	bef+
287	BeCl	beryllium monochloride	becl
288	MgF	Magnesium monofluoride	mgf
289	MgF^-	magnesium fluoride anion	mgf-
290	CaF	Calcium monofluoride	caf
291	MgCl	magnesium monochloride	mgcl
292	MgCl^-	magnesium monochloride anion	mgcl-
293	MgCl⁺	magnesium monochloride cation	mgcl+
294	CaCl	calcium monochloride	cacl
295	ZnF^-	Zinc monofluoride anion	znf-
296	ZnF⁺	Zinc monofluoride cation	znf+
297	ZnCl	Zinc monochloride	zncl
298	BeCl^-	beryllium monochloride anion	becl-
299	BeCl⁺	beryllium monochloride cation	becl+
300	BF^-	Boron monofluoride anion	bf-
301	BF⁺	Boron monofluoride cation	bf+
302	AlF^-	Aluminum monofluoride anion	alf-
303	AlF⁺	Aluminum monofluoride cation	alf+
304	BCl	boron monochloride	bcl
305	BCl^-	boron monochloride anion	bcl-
306	BCl⁺	boron monochloride cation	bcl+
307	AlCl^-	aluminum monochloride anion	alcl-
308	AlCl⁺	aluminum monochloride cation	alcl+
309	BBr	Boron monobromide	bbr
310	CF^-	carbon monofluoride anion	cf-
311	CF⁺	carbon monofluoride cation	cf+
312	CCl	carbon monochloride	ccl
313	CCl^-	carbon monochloride anion	ccl-
314	CCl⁺	carbon monochloride cation	ccl+
315	SiCl^-	silicon monochloride anion	sicl-
316	SiCl⁺	silicon monochloride cation	sicl+
317	NF	nitrogen fluoride	nf
318	NF^-	nitrogen monofluorine anion	nf-
319	NF⁺	nitrogen monofluoirde cation	nf+
320	NCl^-	nitrogen monochloride anion	ncl-
321	NCl⁺	nitrogen monochloride cation	ncl+
322	PF	phosphorus monofluoride	pf
323	PF^-	phosphorus monofluoride anion	pf-
324	PF⁺	phosphorus monofluoride cation	pf+
325	PCl	phosphorus chloride	pcl
326	PCl^-	phosphorus monochloride anion	pcl-
327	PCl⁺	phosphorus monochloride cation	pcl+
328	SbF	Antimony monofluoride	sbf
329	SbCl	Antimony monochloride	sbcl
330	FO^-	flourine oxide anion	fo-
331	FO⁺	fluorine monoxide cation	fo+
332	ClO^-	chlorine monoxide anion	clo-
333	SF^-	sulfur monofluoride anion	sf-
334	SCl^-	sulfur monochloride anion	scl-
335	BrO^-	Bromine monoxide anion	bro-
336	IO	Iodine monoxide	io
337	ClF^-	clorine monofluoride anion	clf-
338	BrF^-	bromine fluoride anion	brf-
339	BrF⁺	bromine fluoride cation	brf+
340	BrCl^-	bromine chloride anion	brcl-
341	BrCl⁺	bromine chloride cation	brcl+
342	I₂	Iodine diatomic	i2
343	HCCl	Chloromethylene	hccl
344	CHBr	bromomethylene	chbr
345	DOCl	Hypochlorous acid-d	docl
346	FHF	Hydrogen difluoride	fhf
347	FHF^-	Hydrogen difluoride anion	fhf-
348	NH₂F	monofluoroamine	nh2f
349	H₂F₂	Hydrogen fluoride dimer	h2f2
350	CD₃Cl	methyl chloride d3	cd3cl
351	CH₃I	methyl iodide	ch3i
352	Ne₂	Neon diatomic	ne2
353	C₃⁺	carbon trimer cation	c3+
354	C₃H₃	Propargyl radical	propargyl
355	C₃H₃^-	Propargyl anion	c3h3-
356	C₃H₃⁺	cyclopropenyl cation	cpr+
357	C₃H₃⁺	Propargyl cation	c3h3+
358	C₃H₅⁺	Allyl cation	allyl+
359	Zn(CH₃)₂	dimethyl zinc	dmz
360	SiH₂(CH₃)₂	dimethylsilane	dms
361	CuCN	Copper cyanide	cucn
362	CN₂	3H-Diazirin-3-ylidene	cn2
363	N₃^-	azide anion	n3-
364	HCNN	diazomethyl radical	hcnn
365	CH₂N₂	diazirine	ch2n2
366	CH₂NN	diazomethane	ch2nn
367	CH₃CN⁺	Acetonitrile cation	ch3cn+
368	CH₃NC	methyl isocyanide	ch3nc
369	NHCHNH₂	aminomethanimine	cn2h4
370	C₂H₅N	Aziridine	c2h5n
371	CH₂CHNH₂	aminoethene	aminoethene
372	CH₂NCH₃	N-methylmethanimine	nmm
373	CH₃CHNH	ethanimine	ethanimine
374	NH₂BHNH₂	diaminoborane	nh2bhnh2
375	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
376	CH₃NHCH₃	Dimethylamine	ch3nhch3
377	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
378	CNO^-	fulminate	cno-
379	NCO^-	cyanate	nco-
380	SCN	thiocyanato radical	scn
381	SCN^-	thiocyanide anion	scn-
382	BO₂	Boron dioxide	bo2
383	BO₂^-	Boron dioxide anion	bo2-
384	BO₂⁺	Boron dioxide cation	bo2+
385	N₂O⁺	Nitrous oxide cation	n2o+
386	NNS	Nitrogen sulfide	nns
387	PPO	Phosphorus oxide phosphide	ppo
388	CO₂^-	Carbon dioxide anion	co2-
389	OCS⁺	Carbonyl sulfide cation	cos+
390	SiO₂	silicon dioxide	sio2
391	CS₂⁺	Carbon disulfide cation	cs2+
392	GeS₂	Germanium disulfide	ges2
393	NO₂^-	Nitrogen dioxide anion	no2-
394	PO₂	Phosphorus dioxide	po2
395	PO₂^-	Phosphorus dioxide anion	po2-
396	PO₂⁺	Phosphorus dioxide cation	po2+
397	O₃^-	Ozone anion	o3-
398	O₃⁺	Ozone cation	o3+
399	SO₂^-	Sulfur dioxide anion	so2-
400	SO₂⁺	Sulfur dioxide cation	so2+
401	CS₂H⁺	Carbon disulfide, protonated	cs2h+
402	HNCO	Isocyanic acid	hnco
403	HOCN	cyanic acid	hocn
404	HCO₂^-	formate anion	hco2-
405	HNNO	nitrosoazane	hnno
406	HOCO⁺	Hydrocarboxyl cation	hoco+
407	HNO₂	Nitrous acid	hno2
408	HNO₂⁺	nitrous acid cation	hno2+
409	CH₂CO⁺	Ketene cation	ch2co+
410	HCCOH	ethynol	hccoh
411	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
412	CH₂O₂	Dioxirane	diox
413	H₂O₃	Hydrogen trioxide	h2o3
414	NaOCH₃	Sodium methoxide	naoch3
415	CH₂CHO	Vinyloxy radical	ch2cho
416	CH₃CO	Acetyl radical	ch3co
417	CH₃CO^-	Acetyl anion	ch3co-
418	CH₃CO⁺	acetyl cation	ch3co+
419	CH₂OOH	CH2OOH radical	ch2ooh
420	CH₃OO	methylperoxy radical	ch3oo
421	CH₃OO^-	methylperoxy anion	ch3oo-
422	CH₃OO⁺	methylperoxy cation	ch3oo+
423	CH₂CHOH	ethenol	ch2choh
424	H₂CONH₂⁺	protonated formamide	h2conh2+
425	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
426	CH₂(OH)₂	methanediol	ch2o2h2
427	CH₃OOH	Methyl peroxide	ch3ooh
428	H₂OH₂CO	water formaldehyde dimer	h2oh2co
429	CH₃OHH₂O	methanol water dimer	ch3ohh2o
430	H₂OCH₃OH	water methanol dimer	h2och3oh
431	ZnF₂	Zinc difluoride	znf2
432	FCN	Cyanogen fluoride	fcn
433	ClCN	chlorocyanogen	clcn
434	BeF₂	Beryllium fluoride	bef2
435	MgF₂	Magnesium fluoride	mgf2
436	BeCl₂	Beryllium chloride	becl2
437	MgCl₂	Magnesium dichloride	mgcl2
438	CaCl₂	Calcium Chloride	cacl2
439	ZnCl₂	Zinc dichloride	zncl2
440	CaF₂	Calcium difluoride	caf2
441	BrNO	Nitrosyl bromide	brno
442	CF₂^-	Difluoromethylene anion	cf2-
443	CF₂⁺	Difluoromethylene cation	cf2+
444	CCl₂	dichloromethylene	ccl2
445	CCl₂^-	dichloromethylene anion	ccl2-
446	CCl₂⁺	dichloromethylene cation	ccl2+
447	SiCl₂	Dichlorosilylene	sicl2
448	GeF₂	Germanium difluoride	gef2
449	FOO	Dioxygen monofluoride radical	foo
450	ClOO	chloroperoxy radical	cloo
451	ClOO⁺	chloroperoxy cation	cloo+
452	OClO⁺	Chlorine dioxide cation	oclo+
453	ClS₂	Sulfur chloride	cls2
454	NF₂	Difluoroamino radical	nf2
455	NF₂⁺	Difluoroamino cation	nf2+
456	F₂O	Difluorine monoxide	f2o
457	SF₂⁺	sulfur difluoride cation	sf2+
458	Cl₂O	Dichlorine monoxide	cl2o
459	SCl₂	Sulfur dichloride	scl2
460	BrOCl	Bromine hypochlorite	brocl
461	BrOBr	Bromine oxide	brobr
462	F₃^-	trifluoride anion	f3-
463	Cl₃^-	trichloride anion	cl3-
464	HCCF⁺	fluoroacetylene cation	hccf+
465	HFCO	formyl fluoride	hfco
466	COHCl	Formyl chloride	cohcl
467	COHBr	Formyl bromide	cohbr
468	BHF₂	Difluoroborane	bhf2
469	BHCl₂	Borane, dichloro-	bhcl2
470	HOClO	Chlorous acid	hoclo
471	CH₂FCl	fluorochloromethane	ch2fcl
472	CH₂CHF⁺	fluoroethene cation	ch2chf+
473	C₂H₃Cl	Ethene, chloro-	ch2chcl
474	C₂H₃Br	vinyl bromide	c2h3br
475	CH₃OCl	methyl hypochlorite	ch3ocl
476	C₂H₅F	fluoroethane	c2h5f
477	CH₃CH₂Cl	Ethyl chloride	c2h5cl
478	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
479	C₂H₅I	Ethyl iodide	c2h5i
480	KrF₂	Krypton difluoride	krf2
481	C₄⁺	Carbon tetramer cation	c4+
482	C₂H₃CCH	1-Buten-3-yne	c2h3cch
483	C₄H₄	cyclobutadiene	cbd
484	H₂CCCCH₂	Butatriene	h2cccch2
485	C₄H₆	Cyclobutene	c822355
486	C₄H₆	Methylenecyclopropane	c6142730
487	CH₂CCHCH₃	1,2-Butadiene	butad12
488	CH₂CHCHCH₂	1,3-Butadiene	c106990
489	CH₃CCCH₃	2-Butyne	c503173
490	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
491	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
492	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
493	B(CH₃)₃	trimethylborane	bme3
494	Al(CH₃)₃	trimethyl aluminum	tma
495	C(CH₃)₃	Tert-butyl radical	tbutyl
496	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
497	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
498	CH₃CH(CH₃)CH₃	Isobutane	isobutane
499	SiH(CH₃)₃	trimethylsilane	trimsi
500	C₂N₂⁺	Cyanogen cation	c2n2+

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

Li⁺

Lithium atom cation

li+

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

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 cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

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

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

O^-

Oxygen atom anion

O⁺

Oxygen atom cation

Chromium atom

Hydroxyl-d

Mercapto-d

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

100

Manganese atom

101

Iodine atom

iodine

102

I^-

Iodine atom anion

iodine-

103

I⁺

Iodine atom cation

iodine+

104

Hydrofluoric acid-d

105

DCl

Hydrochloric acid-d

dcl

106

Hydrogen iodide

107

HI⁺

Hydrogen iodide cation

hi+

108

H₂F⁺

dihydrogen fluoride cation

h2f+

109

H₂I⁺

Iodonium

h2i+

110

Ne^-

Neon atom anion

ne-

111

Argon atom

112

Ar^-

Argon atom anion

ar-

113

Ar⁺

Argon atom cation

ar+

114

Iron atom

115

NeH⁺

neon hydrogen cation

neh+

116

Cobalt atom

cobalt

117

Nickel atom

118

Li₂

Lithium diatomic

li2

119

Li₂^-

lithium diatomic anion

li2-

120

NaLi^-

lithium sodium anion

lina-

121

NaLi⁺

lithium sodium cation

lina+

122

LiK

Lithium Potassium

lik

123

NaK

Sodium Potassium

nak

124

K₂

Potassium diatomic

125

Cu₂

Copper diatomic

cu2

126

Be₂^-

Beryllium diatomic anion

be2-

127

Be₂⁺

Beryllium diatomic cation

be2+

128

Mg₂

Magnesium diatomic

mg2

129

Mg₂^-

magnesium diatomic anion

mg2-

130

Mg₂⁺

magnesium diatomic cation

mg2+

131

Ca₂

Calcium diatomic

ca2

132

B₂^-

Boron diatomic anion

b2-

133

Al₂

Aluminum diatomic

al2

134

Al₂^-

aluminum diatomic anion

al2-

135

Al₂⁺

aluminum diatomic cation

al2+

136

LiBH₄

Lithium borohydride

libh4

137

BC^-

boron monocarbide anion

bc-

138

BC⁺

boron monocarbide cation

bc+

139

C₂^-

carbon diatomic anion

c2-

140

SiC^-

silicon monocarbide anion

sic-

141

SiC⁺

silicon monocarbide cation

sic+

142

Si₂

Silicon diatomic

si2

143

Si₂^-

silcon diatomic anion

si2-

144

Si₂⁺

silcon diatomic cation

si2+

145

C₂H⁺

Ethynyl cation

c2h+

146

ZnCH₂

Zinc methylene

znch2

147

CCH₂

vinylidene

148

CuCH₃

monomethyl copper

cuch3

149

ZnCH₃

Zinc monomethyl

znch3

150

CH₃CH

methylmethylene

ch3ch

151

CH₂SiH₂

silaethylene

ch2sih2

152

C₂H₅⁺

Ethyl cation

c2h5+

153

CH₃SiH₃

methyl silane

ch3sih3

154

GeH₃CH₃

methyl germane

geh3ch3

155

C₂H₇⁺

Ethane, protonated

c2h7+

156

LiN⁺

Lithium Nitride cation

lin+

157

BeN^-

Beryllium mononitride anion

ben-

158

BN^-

boron nitride anion

bn-

159

AlN^-

aluminum mononitride anion

aln-

160

AlN⁺

aluminum mononitride cation

aln+

161

BN⁺

boron nitride cation

bn+

162

AlN

Aluminum nitride

aln

163

CN⁺

Cyano cation

cn+

164

Carbon monophosphide

165

CP^-

carbon monophosphide anion

cp-

166

CP⁺

carbon monophosphide cation

cp+

167

SiN

Silicon nitride

sin

168

SiN^-

silicon mononitride anion

sin-

169

SiN⁺

silicon mononitride cation

sin+

170

SiP^-

Silicon monophosphide anion

sip-

171

SiP⁺

Silicon monophosphide cation

sip+

172

TiN

Titanium mononitride

tin

173

PN^-

phosphorus nitride anion

pn-

174

PN⁺

phosphorus nitride cation

pn+

175

P₂^-

phosphorus diatomic anion

p2-

176

P₂⁺

phosphorus diatomic cation

p2+

177

AsN

Arsenic mononitride

asn

178

AsP

Arsenic monophosphide

asp

179

SbN

Antimony nitride

sbn

180

As₂

Arsenic diatomic

as2

181

HNB

hydrogen nitrogen boron

hnb

182

HNC

hydrogen isocyanide

hnc

183

HCN^-

Hydrogen cyanide anion

hcn-

184

HCP

Phosphaethyne

hcp

185

NNH

Dinitrogen monohydride

nnh

186

HPO

Hydrogen phosphorus oxide

hpo

187

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

188

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

189

H₂CN⁺

hydrocyanonium cation

h2cn+

190

HCNH⁺

N-protonated HCN

hcnh+

191

P₂H₄

Diphosphine

p2h4

192

CH₃PH₂

Methyl phosphine

ch3ph2

193

CH₃NH₃⁺

protonated methylamine

ch3nh3+

194

LiO^-

lithium oxide anion

lio-

195

LiO⁺

lithium oxide cation

lio+

196

NaO^-

sodium oxide anion

nao-

197

NaO⁺

sodium oxide cation

nao+

198

CuO

Copper Monoxide

cuo

199

BeO

beryllium oxide

beo

200

BeO^-

Beryllium monoxide anion

beo-

201

BeS

beryllium sulfide

bes

202

MgO

magnesium oxide

mgo

203

MgO^-

magnesium oxide anion

mgo-

204

MgO⁺

magnesium oxide cation

mgo+

205

MgS

magnesium sulfide

mgs

206

MgS^-

magnesium sulfide anion

mgs-

207

MgS⁺

magnesium sulfide cation

mgs+

208

ZnO

zinc monoxide

zno

209

ZnS

Zinc sulfide

zns

210

BeS^-

Beryllium monosulfide anion

bes-

211

BeS⁺

Beryllium monosulfide cation

bes+

212

BO^-

boron monoxide anion

bo-

213

AlO

Aluminum monoxide

alo

214

AlO^-

Aluminum monoxide anion

alo-

215

AlO⁺

aluminum monoxide cation

alo+

216

boron sulfide

217

BS^-

boron monosulfide anion

bs-

218

BS⁺

boron monosulfide cation

bs+

219

AlS

Aluminum sulfide

als

220

AlS^-

aluminum monosulfide anion

als-

221

AlS⁺

aluminum monosulfide cation

als+

222

BO⁺

boron monoxide cation

bo+

223

carbon monosulfide

224

CS^-

carbon monosulfide anion

cs-

225

CS⁺

carbon monosulfide cation

cs+

226

SiO^-

silicon monoxide anion

sio-

227

SiO⁺

silicon monoxide cation

sio+

228

SiS^-

silicon monosulfide anion

sis-

229

SiS⁺

silicon monosulfide cation

sis+

230

CSe^-

Carbon monoselenide anion

cse-

231

CSe⁺

Carbon monoselenide cation

cse+

232

NS⁺

nitrogen sulfide cation

ns+

233

PO^-

phosphorus monoxide anion

po-

234

PO⁺

phosphorus monoxide cation

po+

235

PS^-

phosphorus monosulfide anion

ps-

236

PS⁺

phosphorus monosulfide cation

ps+

237

AsO

Arsenic monoxide

aso

238

SO^-

sulfur monoxide anion

so-

239

S₂^-

sulfur diatomic anion

s2-

240

S₂⁺

sulfur diatomic cation

s2+

241

SeO^-

selenium monoxide anion

seo-

242

SeO⁺

selenium monoxide cation

seo+

243

SeS

Selenium monosulfide

ses

244

SeS^-

selenium monosulfide anion

ses-

245

SeS⁺

selenium monosulfide cation

ses+

246

Se₂^-

selenium diatomic anion

se2-

247

Se₂⁺

selenium diatomic cation

se2+

248

NaOH

sodium hydroxide

naoh

249

MgOH

magnesium hydroxide

mgoh

250

CaOH

Calcium monohydroxide

caoh

251

HCS

Thioformyl radical

hcs

252

HCS^-

Thioformyl anion

hcs-

253

HCS⁺

Thioformyl cation

hcs+

254

HNO^-

Nitrosyl hydride anion

hno-

255

HNS

Sulfur imide

hns

256

HO₂^-

Hydroperoxy anion

ho2-

257

HOCH

hydroxycarbene

hoch

258

CH₃O

Methoxy radical

ch3o

259

CH₃S

thiomethoxy

ch3s

260

NH₃O

Ammonia Oxide

nh3o

261

H₂POH

Phosphinous acid

h2poh

262

H₃PO

Phosphine oxide

h3po

263

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

264

CH₃SeH

Methane selenol

ch3seh

265

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

266

H₂ONH₃

Water Ammonia Dimer

h2onh3

267

LiCl^-

lithium chloride anion

licl-

268

LiCl⁺

lithium chloride cation

licl+

269

NaF^-

sodium fluoride anion

naf-

270

Potassium Fluoride

271

NaCl^-

sodium chloride anion

nacl-

272

NaCl⁺

sodium chloride cation

nacl+

273

KCl

Potassium Chloride

kcl

274

CuF

Copper monofluoride

cuf

275

LiBr^-

lithium bromide anion

libr-

276

LiBr⁺

lithium bromide cation

libr+

277

CuCl

Copper monochloride

cucl

278

NaBr

Sodium Bromide

nabr

279

NaBr^-

sodium bromide anion

nabr-

280

NaBr⁺

sodium bromide cation

nabr+

281

KBr

Potassium Bromide

kbr

282

Potassium Iodide

283

LiF^-

lithium fluoride anion

lif-

284

BeF

Beryllium monofluoride

bef

285

BeF^-

Beryllium monofluoride anion

bef-

286

BeF⁺

Beryllium monofluoride cation

bef+

287

BeCl

beryllium monochloride

becl

288

MgF

Magnesium monofluoride

mgf

289

MgF^-

magnesium fluoride anion

mgf-

290

CaF

Calcium monofluoride

caf

291

MgCl

magnesium monochloride

mgcl

292

MgCl^-

magnesium monochloride anion

mgcl-

293

MgCl⁺

magnesium monochloride cation

mgcl+

294

CaCl

calcium monochloride

cacl

295

ZnF^-

Zinc monofluoride anion

znf-

296

ZnF⁺

Zinc monofluoride cation

znf+

297

ZnCl

Zinc monochloride

zncl

298

BeCl^-

beryllium monochloride anion

becl-

299

BeCl⁺

beryllium monochloride cation

becl+

300

BF^-

Boron monofluoride anion

bf-

301

BF⁺

Boron monofluoride cation

bf+

302

AlF^-

Aluminum monofluoride anion

alf-

303

AlF⁺

Aluminum monofluoride cation

alf+

304

BCl

boron monochloride

bcl

305

BCl^-

boron monochloride anion

bcl-

306

BCl⁺

boron monochloride cation

bcl+

307

AlCl^-

aluminum monochloride anion

alcl-

308

AlCl⁺

aluminum monochloride cation

alcl+

309

BBr

Boron monobromide

bbr

310

CF^-

carbon monofluoride anion

cf-

311

CF⁺

carbon monofluoride cation

cf+

312

CCl

carbon monochloride

ccl

313

CCl^-

carbon monochloride anion

ccl-

314

CCl⁺

carbon monochloride cation

ccl+

315

SiCl^-

silicon monochloride anion

sicl-

316

SiCl⁺

silicon monochloride cation

sicl+

317

nitrogen fluoride

318

NF^-

nitrogen monofluorine anion

nf-

319

NF⁺

nitrogen monofluoirde cation

nf+

320

NCl^-

nitrogen monochloride anion

ncl-

321

NCl⁺

nitrogen monochloride cation

ncl+

322

phosphorus monofluoride

323

PF^-

phosphorus monofluoride anion

pf-

324

PF⁺

phosphorus monofluoride cation

pf+

325

PCl

phosphorus chloride

pcl

326

PCl^-

phosphorus monochloride anion

pcl-

327

PCl⁺

phosphorus monochloride cation

pcl+

328

SbF

Antimony monofluoride

sbf

329

SbCl

Antimony monochloride

sbcl

330

FO^-

flourine oxide anion

fo-

331

FO⁺

fluorine monoxide cation

fo+

332

ClO^-

chlorine monoxide anion

clo-

333

SF^-

sulfur monofluoride anion

sf-

334

SCl^-

sulfur monochloride anion

scl-

335

BrO^-

Bromine monoxide anion

bro-

336

Iodine monoxide

337

ClF^-

clorine monofluoride anion

clf-

338

BrF^-

bromine fluoride anion

brf-

339

BrF⁺

bromine fluoride cation

brf+

340

BrCl^-

bromine chloride anion

brcl-

341

BrCl⁺

bromine chloride cation

brcl+

342

I₂

Iodine diatomic

343

HCCl

Chloromethylene

hccl

344

CHBr

bromomethylene

chbr

345

DOCl

Hypochlorous acid-d

docl

346

FHF

Hydrogen difluoride

fhf

347

FHF^-

Hydrogen difluoride anion

fhf-

348

NH₂F

monofluoroamine

nh2f

349

H₂F₂

Hydrogen fluoride dimer

h2f2

350

CD₃Cl

methyl chloride d3

cd3cl

351

CH₃I

methyl iodide

ch3i

352

Ne₂

Neon diatomic

ne2

353

C₃⁺

carbon trimer cation

c3+

354

C₃H₃

Propargyl radical

propargyl

355

C₃H₃^-

Propargyl anion

c3h3-

356

C₃H₃⁺

cyclopropenyl cation

cpr+

357

C₃H₃⁺

Propargyl cation

c3h3+

358

C₃H₅⁺

Allyl cation

allyl+

359

Zn(CH₃)₂

dimethyl zinc

dmz

360

SiH₂(CH₃)₂

dimethylsilane

dms

361

CuCN

Copper cyanide

cucn

362

CN₂

3H-Diazirin-3-ylidene

cn2

363

N₃^-

azide anion

n3-

364

HCNN

diazomethyl radical

hcnn

365

CH₂N₂

diazirine

ch2n2

366

CH₂NN

diazomethane

ch2nn

367

CH₃CN⁺

Acetonitrile cation

ch3cn+

368

CH₃NC

methyl isocyanide

ch3nc

369

NHCHNH₂

aminomethanimine

cn2h4

370

C₂H₅N

Aziridine

c2h5n

371

CH₂CHNH₂

aminoethene

372

CH₂NCH₃

N-methylmethanimine

nmm

373

CH₃CHNH

ethanimine

374

NH₂BHNH₂

diaminoborane

nh2bhnh2

375

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

376

CH₃NHCH₃

Dimethylamine

ch3nhch3

377

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

378

CNO^-

fulminate

cno-

379

NCO^-

cyanate

nco-

380

SCN

thiocyanato radical

scn

381

SCN^-

thiocyanide anion

scn-

382

BO₂

Boron dioxide

bo2

383

BO₂^-

Boron dioxide anion

bo2-

384

BO₂⁺

Boron dioxide cation

bo2+

385

N₂O⁺

Nitrous oxide cation

n2o+

386

NNS

Nitrogen sulfide

nns

387

PPO

Phosphorus oxide phosphide

ppo

388

CO₂^-

Carbon dioxide anion

co2-

389

OCS⁺

Carbonyl sulfide cation

cos+

390

SiO₂

silicon dioxide

sio2

391

CS₂⁺

Carbon disulfide cation

cs2+

392

GeS₂

Germanium disulfide

ges2

393

NO₂^-

Nitrogen dioxide anion

no2-

394

PO₂

Phosphorus dioxide

po2

395

PO₂^-

Phosphorus dioxide anion

po2-

396

PO₂⁺

Phosphorus dioxide cation

po2+

397

O₃^-

Ozone anion

o3-

398

O₃⁺

Ozone cation

o3+

399

SO₂^-

Sulfur dioxide anion

so2-

400

SO₂⁺

Sulfur dioxide cation

so2+

401

CS₂H⁺

Carbon disulfide, protonated

cs2h+

402

HNCO

Isocyanic acid

hnco

403

HOCN

cyanic acid

hocn

404

HCO₂^-

formate anion

hco2-

405

HNNO

nitrosoazane

hnno

406

HOCO⁺

Hydrocarboxyl cation

hoco+

407

HNO₂

Nitrous acid

hno2

408

HNO₂⁺

nitrous acid cation

hno2+

409

CH₂CO⁺

Ketene cation

ch2co+

410

HCCOH

ethynol

hccoh

411

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

412

CH₂O₂

Dioxirane

diox

413

H₂O₃

Hydrogen trioxide

h2o3

414

NaOCH₃

Sodium methoxide

naoch3

415

CH₂CHO

Vinyloxy radical

ch2cho

416

CH₃CO

Acetyl radical

ch3co

417

CH₃CO^-

Acetyl anion

ch3co-

418

CH₃CO⁺

acetyl cation

ch3co+

419

CH₂OOH

CH2OOH radical

ch2ooh

420

CH₃OO

methylperoxy radical

ch3oo

421

CH₃OO^-

methylperoxy anion

ch3oo-

422

CH₃OO⁺

methylperoxy cation

ch3oo+

423

CH₂CHOH

ethenol

ch2choh

424

H₂CONH₂⁺

protonated formamide

h2conh2+

425

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

426

CH₂(OH)₂

methanediol

ch2o2h2

427

CH₃OOH

Methyl peroxide

ch3ooh

428

H₂OH₂CO

water formaldehyde dimer

h2oh2co

429

CH₃OHH₂O

methanol water dimer

ch3ohh2o

430

H₂OCH₃OH

water methanol dimer

h2och3oh

431

ZnF₂

Zinc difluoride

znf2

432

FCN

Cyanogen fluoride

fcn

433

ClCN

chlorocyanogen

clcn

434

BeF₂

Beryllium fluoride

bef2

435

MgF₂

Magnesium fluoride

mgf2

436

BeCl₂

Beryllium chloride

becl2

437

MgCl₂

Magnesium dichloride

mgcl2

438

CaCl₂

Calcium Chloride

cacl2

439

ZnCl₂

Zinc dichloride

zncl2

440

CaF₂

Calcium difluoride

caf2

441

BrNO

Nitrosyl bromide

brno

442

CF₂^-

Difluoromethylene anion

cf2-

443

CF₂⁺

Difluoromethylene cation

cf2+

444

CCl₂

dichloromethylene

ccl2

445

CCl₂^-

dichloromethylene anion

ccl2-

446

CCl₂⁺

dichloromethylene cation

ccl2+

447

SiCl₂

Dichlorosilylene

sicl2

448

GeF₂

Germanium difluoride

gef2

449

FOO

Dioxygen monofluoride radical

foo

450

ClOO

chloroperoxy radical

cloo

451

ClOO⁺

chloroperoxy cation

cloo+

452

OClO⁺

Chlorine dioxide cation

oclo+

453

ClS₂

Sulfur chloride

cls2

454

NF₂

Difluoroamino radical

nf2

455

NF₂⁺

Difluoroamino cation

nf2+

456

F₂O

Difluorine monoxide

f2o

457

SF₂⁺

sulfur difluoride cation

sf2+

458

Cl₂O

Dichlorine monoxide

cl2o

459

SCl₂

Sulfur dichloride

scl2

460

BrOCl

Bromine hypochlorite

brocl

461

BrOBr

Bromine oxide

brobr

462

F₃^-

trifluoride anion

f3-

463

Cl₃^-

trichloride anion

cl3-

464

HCCF⁺

fluoroacetylene cation

hccf+

465

HFCO

formyl fluoride

hfco

466

COHCl

Formyl chloride

cohcl

467

COHBr

Formyl bromide

cohbr

468

BHF₂

Difluoroborane

bhf2

469

BHCl₂

Borane, dichloro-

bhcl2

470

HOClO

Chlorous acid

hoclo

471

CH₂FCl

fluorochloromethane

ch2fcl

472

CH₂CHF⁺

fluoroethene cation

ch2chf+

473

C₂H₃Cl

Ethene, chloro-

ch2chcl

474

C₂H₃Br

vinyl bromide

c2h3br

475

CH₃OCl

methyl hypochlorite

ch3ocl

476

C₂H₅F

fluoroethane

c2h5f

477

CH₃CH₂Cl

Ethyl chloride

c2h5cl

478

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

479

C₂H₅I

Ethyl iodide

c2h5i

480

KrF₂

Krypton difluoride

krf2

481

C₄⁺

Carbon tetramer cation

c4+

482

C₂H₃CCH

1-Buten-3-yne

c2h3cch

483

C₄H₄

cyclobutadiene

cbd

484

H₂CCCCH₂

Butatriene

h2cccch2

485

C₄H₆

Cyclobutene

c822355

486

C₄H₆

Methylenecyclopropane

c6142730

487

CH₂CCHCH₃

1,2-Butadiene

butad12

488

CH₂CHCHCH₂

1,3-Butadiene

c106990

489

CH₃CCCH₃

2-Butyne

c503173

490

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

491

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

492

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

493

B(CH₃)₃

trimethylborane

bme3

494

Al(CH₃)₃

trimethyl aluminum

tma

495

C(CH₃)₃

Tert-butyl radical

tbutyl

496

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

497

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

498

CH₃CH(CH₃)CH₃

Isobutane

isobutane

499

SiH(CH₃)₃

trimethylsilane

trimsi

500

C₂N₂⁺

Cyanogen cation

c2n2+

501

P₄

Phosphorus tetramer

502

HCCCN

Cyanoacetylene

hcccn

503

C₃H₃N

acrylonitrile

ch2chcn

504

CH₅N₃

Guanidine

guanidine

505

CH₆N₃⁺

guanidinium

ch6n3+

506

C₃H₇N

Cyclopropylamine

cpram

507

C₃H₇N

Azetidine

azet

508

C₂H₈N₂

Ethylenediamine

ethdiam

509

CH₃NHNHCH₃

dimethyl hydrazine

dmh

510

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

511

N(CH₃)₃

Trimethylamine

trimeam

512

As(CH₃)₃

trimethyl arsine

tmas

513

Li₂O₂

dilithium dioxide

li2o2

514

B₂O₂

Diboron dioxide

b2o2

515

CO₃^--

carbonate

co3--

516

NO₃

Nitrogen trioxide

no3

517

NO₃⁺

nitrogen trioxide cation

no3+

518

SO₃^-

Sulfur trioxide anion

so3-

519

SO₃⁺

Sulfur trioxide cation

so3+

520

SeO₃

selenium trioxide

seo3

521

HCO₃^-

bicarbonate anion

hco3-

522

C₂H₂CO

cyclopropenone

c2h2co

523

HCCCHO

2-propynal

hcccho

524

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

525

H₂CO₃

Carbonic acid

h2co3

526

H₂CS₃

thiocarbonic acid

h2cs3

527

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

528

CH₃COO^-

acetate anion

ch3coo-

529

CH₃ONO

Methyl nitrite

ch3ono

530

H₃BO₃

Boric acid

h3bo3

531

H₃CO₃⁺

carbonic acid, protonated

h3co3+

532

C₃H₄O

2-Propyn-1-ol

c107197

533

C₃H₄O

allenol

c9000071

534

C₃H₄O

Cyclopropanone

cpone

535

C₃H₄O

Methylketene

c6004440

536

NH₂CONH₂⁺

Urea cation

urea+

537

NH₂CSNH₂

Thiourea

thiourea

538

C₂H₄O₂

1,3-dioxetane

c2h4o2

539

CH₃COOH

Acetic acid

ch3cooh

540

CH₃OCHO

methyl formate

ch3ocho

541

CHOCH₂OH

hydroxy acetaldehyde

haa

542

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

543

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

544

HCOOHH₂O

Formic acid water dimer

hcoohh2o

545

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

546

CH₃CONH₂

Acetamide

acetamide

547

C₃H₆O

Propylene oxide

prox

548

C₃H₆S

Thietane

thietane

549

C₃H₆S

Thiirane, methyl-

methiirane

550

CH₃CSCH₃

Thioacetone

ch3csch3

551

C₂H₆O₂

1,2-Ethanediol

ethdiol

552

CH₃OOCH₃

dimethylperoxide

dmp

553

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

554

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

555

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

556

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

557

C₃H₇SH

1-Propanethiol

prsh

558

CH₃CHSHCH₃

2-Propanethiol

isoprsh

559

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

560

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

561

Na₂F₂

Sodium Fluoride Dimer

na2f2

562

Na₂Cl₂

Disodium dichloride

na2cl2

563

C₂F₂

difluoroacetylene

c2f2

564

C₂Cl₂

dichloroacetylene

c2cl2

565

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

566

ClNO₂

Nitryl chloride

clno2

567

BrONO

Bromine nitrite

brono

568

N₂F₂

(Z)-Difluorodiazene

n2f2_z

569

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

570

COFCl

Carbonic chloride fluoride

cofcl

571

CCl₂O

Phosgene

cl2co

572

Cl₂CS

Thiophosgene

cl2cs

573

COBr₂

Carbonic dibromide

cobr2

574

BF₃

Borane, trifluoro-

bf3

575

BF₃^-

Borane, trifluoro- anion

bf3-

576

AlF₃

Aluminum trifluoride

alf3

577

AlF₂Cl

Aluminum chloride difluoride

alclf2

578

AlFCl₂

Aluminum dichloride fluoride

alcl2f

579

AlCl₃

Aluminum trichloride

alcl3

580

BBr₃

Boron tribromide

bbr3

581

AlBr₃

Aluminum Bromide

albr3

582

ClO₃

Chlorine trioxide

clo3

583

ClO₃^-

chlorate anion

clo3-

584

BrO₃^-

Bromate anion

bro3-

585

CF₃

Trifluoromethyl radical

cf3

586

CCl₃

Trichloromethyl radical

ccl3

587

CCl₃^-

Trichloromethyl anion

ccl3-

588

CCl₃⁺

Trichloromethyl cation

ccl3+

589

SiCl₃

trichlorosilyl radical

sicl3

590

SiCl₃⁺

trichlorosilyl cation

sicl3+

591

FOOF

Perfluoroperoxide

foof

592

F₂SO

Thionyl Fluoride

f2so

593

FSSF

Difluorodisulfane

fssf

594

S₂F₂

Thio-thionyl fluoride

s2f2

595

SOCl₂

thionyl chloride

socl2

596

SeOCl₂

selenium oxychloride

seocl2

597

NF₃^-

Nitrogen trifluoride anion

nf3-

598

NF₃⁺

Nitrogen trifluoride cation

nf3+

599

PF₃

Phosphorus trifluoride

pf3

600

AsF₃

Arsenic trifluoride

asf3

601

PCl₃

Phosphorus trichloride

pcl3

602

PBr₃

Phosphorus tribromide

pbr3

603

AsBr₃

Arsenic tribromide

asbr3

604

ClSSCl

Disulfur dichloride

s2cl2

605

BrF₃

Bromine trifluoride

brf3

606

CHF₂Cl

difluorochloromethane

chf2cl

607

CHFCl₂

fluorodichloromethane

chfcl2

608

CDCl₃

trichloromethane-d

cdcl3

609

SiHCl₃

Trichlorosilane

sihcl3

610

CHCl₂I

dichloroiodomethane

chcl2i

611

CHClBr₂

Methane, dibromochloro-

chclbr2

612

CHBr₃

bromoform

chbr3

613

CHI₃

Iodoform

chi3

614

C₂H₂F₂

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

c2h2f2e

615

C₂H₂F₂

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

c2h2f2z

616

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

617

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

618

CHClCHCl

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

chclchcle

619

CHClCHCl

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

chclchclz

620

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

621

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

622

CH₃COF

Acetyl fluoride

ch3cof

623

CH₃COCl

Acetyl Chloride

ch3cocl

624

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

625

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

626

CH₂CFCH₃

2-fluoropropene

2fpro

627

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

628

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

629

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

630

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

631

CH₃CH₂CH₂Br

n-propyl bromide

prbr

632

CH₃CHBrCH₃

i-propyl bromide

iprbr

633

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

634

C₅H₅

cyclopentadienyl radical

c5h5

635

C₅H₅^-

cylopentadienyl anion

c5h5-

636

C₅H₆

1,3-Cyclopentadiene

c542927

637

C₅H₆

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

c78808

638

C₅H₆

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

c2004695

639

C₅H₆

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

c1574409

640

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

641

C₅H₆

Cyclopropylacetylene

c6746947

642

C₅H₇

1,3-pentadienyl radical

pdyl

643

C₅H₇

cyclopentenyl radical

cpyl

644

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

645

C₅H₈

1,2-Pentadiene

c591957

646

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

647

C₅H₈

1,3-Pentadiene, (E)-

c2004708

648

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

649

C₅H₈

1,4-Pentadiene

c591935

650

C₅H₈

1-pentyne

a1pentyne

651

C₅H₈

2,3-Pentadiene

c591968

652

C₅H₈

Cyclobutane, methylene-

c1120565

653

C₅H₈

Cyclopentene

c142290

654

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

655

C₅H₁₀

1-Butene, 2-methyl-

c563462

656

C₅H₁₀

2-Butene, 2-methyl-

c513359

657

C₅H₁₀

2-Pentene, (E)-

c646048

658

C₅H₁₀

2-Pentene, (Z)-

c627203

659

C₅H₁₀

Cyclopentane

c287923

660

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

661

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

662

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

663

C₅H₁₂

Butane, 2-methyl-

buta2

664

C₅H₁₂

Pentane

pentane

665

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

666

Si(CH₃)₄

tetramethylsilane

tms

667

N₂O₃

Dinitrogen trioxide

n2o3

668

C₃H₂N₂

Malononitrile

c3h2n2

669

C₂H₃N₃

1H-1,2,4-Triazole

c288880

670

C₃H₄N₂

1H-Pyrazole

1hpyraz

671

C₄H₅N

(E)-2-Butenenitrile

c627269

672

C₄H₅N

(Z)-2-Butenenitrile

c1190767

673

C₄H₅N

2H-pyrrole

pyrrole2

674

C₄H₅N

3H-pyrrole

pyrrole3

675

C₄H₅N

Cyclopropanecarbonitrile

c5500210

676

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

677

C₃H₆N₂

3-Aminopropionitrile

c151188

678

C₅H₈

Bicyclo[2.1.0]pentane

c185944

679

C₅H₈

Spiropentane

c157404

680

C₄H₉N

Cyclobutylamine

cbam

681

C₄H₉N

Pyrrolidine

pyrrolidine

682

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

683

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

684

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

685

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

686

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

687

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

688

C₃O₂⁺

Carbon suboxide cation

c3o2+

689

CaCO₃

Calcium Carbonate

caco3

690

ONONO

Nitrosyl nitrite

onono

691

PO₄^---

phosphate

po4---

692

SO₄^--

sulfate

so4--

693

HOONO₂

peroxy nitric acid

hoono2

694

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

695

C₃H₂O₂

Propiolic acid

c3h2o2

696

CHOCOOH

oxo acetic acid

oaa

697

H₂SO₄

Sulfuric acid

h2so4

698

H₂SeO₄

Selenic acid

h2seo4

699

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

700

CH₃NO₃

Methyl nitrate

ch3no3

701

H₃PO₄

Phosphoric Acid

h3po4

702

C₄H₄O⁺

Furan cation

furan+

703

C₄H₄S

Thiophene

furans

704

C₃H₄O₂

β–Propiolactone

beta

705

C₃H₄O₂

2-Propenoic acid

propenoic2

706

C₃H₄O₂

Methyl glyoxal

megly

707

C₃H₄O₂

propanedial

708

C₃H₄O₂

propenalol

709

HOCHCCHOH

allenediol

aldiol

710

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

711

C₂H₄O₃

trioxolane124

triox

712

HOCH₂COOH

Hydroxyacetic acid

hac

713

CH₂CHCONH₂

Acrylamide

c79061

714

CH₅N₃S

Hydrazinecarbothioamide

c79196

715

H₂NCH₂COOH

Glycine

glycine

716

C₄H₆O

cis-2-butenal

butenal2c

717

C₄H₆O

Cyclobutanone

cbutone

718

C₄H₆O

Furan, 2,3-dihydro-

furan23h

719

C₄H₆O

Furan, 2,5-dihydro-

furan25h

720

CH₂CHOCHCH₂

Vinyl ether

vinylether

721

CHOCHCHCH₃

2-Butenal

butenal2

722

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

723

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

724

C₂H₆N₂O

Urea, methyl-

c598505

725

C₃H₆O₂

1,3-Dioxolane

dioxolane

726

CH₃COOCH₃

methyl acetate

aame

727

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

728

C₃H₇NO

dimethylformamide

dmf

729

C₃H₇NO

Propanamide

propanam

730

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

731

C₄H₈O

Cyclobutanol

c2919235

732

C₄H₈O

Furan, tetrahydro-

thf

733

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

734

CH₃COCH₂CH₃

2-Butanone

buta2one

735

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

736

CHOCH₂CH₂CH₃

Butanal

butanal

737

C₃H₈O₂

1,3-Propanediol

c504632

738

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

739

C₃H₈O₂

Methane, dimethoxy-

c109875

740

C₃H₈O₂

Propylene glycol

c57556

741

C₃H₈S₂

1,3-Propanedithiol

c109808

742

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

743

C₄H₁₀O

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

butanol2

744

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

745

C₄H₁₀O

Propane, 2-methoxy-

c598538

746

C₄H₁₀O⁺

1-Butanol cation

butanol1+

747

C₂H₅SC₂H₅

Diethyl sulfide

etset

748

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

749

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

750

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

751

FNO₃

Fluorine nitrate

fno3

752

ClONO₂

Chlorine nitrate

clono2

753

TiCl₄

Titanium tetrachloride

ticl4

754

ClO₄^-

perchlorate anion

clo4-

755

BF₄^-

tetrafluoroboron anion

bf4-

756

ClFO₃

Perchloryl fluoride

clfo3

757

SO₂F₂

Sulfuryl fluoride

so2f2

758

SO₂Cl₂

Sulfuryl chloride

so2cl2

759

F₃NO

Nitrogen trifluoride oxide

f3no

760

F₃PO

Phosphoryl fluoride

pf3o

761

Cl₃PO

Phosphoryl chloride

pcl3o

762

CF₄

Carbon tetrafluoride

cf4

763

SiF₄

Silicon tetrafluoride

sif4

764

CFCl₃

Trichloromonofluoromethane

cfcl3

765

CCl₄⁺

Carbon tetrachloride cation

ccl4+

766

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

767

SiCl₄

Silane, tetrachloro-

sicl4

768

CF₃I

trifluoroiodomethane

cf3i

769

CBrCl₃

Methane, bromotrichloro-

cbrcl3

770

GeCl₄

Germanium Tetrachloride

gecl4

771

CBr₃I

tribromoiododmethane

cbr3i

772

C₂HF₃

Trifluoroethylene

c2hf3

773

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

774

CHClCCl₂

Trichloroethylene

chclccl2

775

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

776

HClO₄

perchloric acid

hclo4

777

HSO₃F

Fluorosulfonic acid

hso3f

778

CF₃OH

trifluoromethanol

cf3oh

779

CHClCCHCl

1,3-dichloroallene

chclcchcl

780

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

781

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

782

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

783

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

784

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

785

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

786

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

787

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

788

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

789

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

790

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

791

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

792

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

793

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

794

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

795

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

796

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

797

CH₃CClCHCH₃

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

bute2cl2e

798

CH₃CClCHCH₃

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

bute2cl2z

799

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

800

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

801

C₄H₉F

1-fluorobutane

butaf1

802

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

803

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

804

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

805

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

806

C₆H₄

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

c6h4e

807

C₆H₄

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

c6h4z

808

C₆H₄

Benzyne

benzyne

809

C₆H₅

phenyl

810

C₆H₅^-

phenyl anion

phenyl-

811

C₆H₆

2,4-Hexadiyne

hexadiyne

812

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

813

C₆H₆⁺

Benzene cation

c6h6+

814

C₆H₈

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

c821078

815

C₆H₈

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

hexatri135

816

C₆H₈

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

hetr234c

817

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

818

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

819

C₆H₈

3-Methylenecyclopentene

c930267

820

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

821

C₆H₈

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

c30830207

822

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

823

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

824

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

825

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

826

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

827

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

828

C₆H₁₀

1-Hexyne

hexyne1

829

C₆H₁₀

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

hexdi24ee

830

C₆H₁₀

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

hexdi24ez

831

C₆H₁₀

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

hexdi24zz

832

C₆H₁₀

2-Hexyne

c764352

833

C₆H₁₀

cyclohexene

834

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

835

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

836

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

837

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

838

C₆H₁₂

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

dmcb12t

839

C₆H₁₂

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

dmcb13t

840

C₆H₁₂

(E)-2-Hexene

e2hexene

841

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

842

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

843

C₆H₁₂

(Z)-hex-2-ene

z2hexene

844

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

845

C₆H₁₂

3-methylenepentane

c760214

846

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

847

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

848

C₆H₁₂

Cyclohexane

cyclohexane

849

C₆H₁₂

Cyclopentane, methyl-

c96377

850

C₆H₁₂

Ethylcyclobutane

c4806615

851

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

852

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

853

C₆H₁₄

Hexane

hexane

854

C₆H₁₄

Pentane, 2-methyl-

penta2

855

C₆H₁₄

Pentane, 3-methyl-

penta3

856

C₄N₂

2-Butynedinitrile

c4n2

857

C₂H₂N₄

sym-tetrazine

ttz

858

C₃H₃N₃

1,3,5-Triazine

triazine135

859

CH₃N₅

5-Aminotetrazole

c4418615

860

C₄H₄N₂

1,3-Diazine

diazine13

861

C₄H₄N₂

Pyrazine

pyrazine

862

C₄H₄N₂

Pyridazine

pyridazine

863

C₄H₄N₂

Succinonitrile

c110612

864

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

865

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

866

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

867

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

868

C₅H₅N

E-2,4-pentadienenitrile

bdcn

869

C₅H₅N

Pyridine

pyridine

870

B₃N₃H₆

borazine

871

C₆H₆

Fulvene

fulvene

872

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

873

C₅H₇N

(E)-2-Pentenenitrile

c26294984

874

C₅H₇N

(E)-3-Pentenenitrile

c16529661

875

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

876

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

877

C₅H₇N

Cyclobutanecarbonitrile

c4426113

878

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

879

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

880

C₅H₉N

Pentanenitrile

c110598

881

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

882

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

883

C₅H₁₁N

Cyclopentanamine

cypentam

884

C₅H₁₁N

Piperidine

piper

885

C₄H₁₂N₂

1,2-Butanediamine

c4426486

886

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

887

Li₂CO₃

Lithium Carbonate

li2co3

888

Na₂CO₃

Sodium Carbonate

na2co3

889

C₂O₄^--

oxalate anion

c2o4

890

N₂O₄

Dinitrogen tetroxide

n2o4

891

C₂H₃NO₃

Oxamic acid

oxamic

892

C₄H₄O₂

2(5H)-Furanone

furanone

893

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

894

C₂H₄N₂O₂

Oxalamide

oxalamide

895

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

896

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

897

C₄H₅NO

3-Methylisoxazole

isox3m

898

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

899

C₄H₅NS

4-Methylthiazole

c693958

900

C₅H₆O

2-methylfuran

furan2m

901

C₅H₆O

3-Methylfuran

furan3m

902

C₅H₆S

Thiophene, 2-methyl-

c554143

903

C₅H₆S

Thiophene, 3-methyl-

c616444

904

C₄H₆O₂

2,3-Butanedione

c431038

905

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

906

C₄H₆O₂

Crotonic Acid

crot

907

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

908

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

909

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

910

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

911

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

912

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

913

C₄H₆OS

Vinyl sulfoxide

c1115157

914

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

915

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

916

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

917

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

918

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

919

C₄H₇NO

2-Pyrrolidinone

c616455

920

C₄H₇NO

Ethoxyacetonitrile

etoaccn

921

C₄H₇NO

Methacrylamide

c79390

922

C₄H₇NO

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

c1120645

923

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

924

C₃H₇ONO

Propyl nitrite

prono

925

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

926

CH₃CH(NH₂)COOH

Alanine

alanine

927

CH₃NHCH₂COOH

Sarcosine

sarcosine

928

NH₂CH₂CH₂COOH

β–alanine

betaalanine

929

NH₂COOC₂H₅

Urethane

urethane

930

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

931

C₅H₈O

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

c1487156

932

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

933

NH₂CONHC₂H₅

Urea, ethyl-

c625525

934

C₄H₈O₂

1,3-Dioxane

dioxan13

935

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

936

C₄H₈O₂

1,4-Dioxane

dioxan14

937

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

938

C₄H₈OS

s-Ethyl thioacetate

c625605

939

C₃H₈O₃

1,2,3-Propanetriol

glycerin

940

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

941

C₄H₉NO

Butanamide

c541355

942

C₄H₉NO

Propanamide, 2-methyl-

c563837

943

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

944

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

945

C₅H₁₀O

2-Pentanone

mpk

946

C₅H₁₀O

Cyclopentanol

c96413

947

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

948

C₅H₁₀O

Pentanal

pal

949

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

950

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

951

C₅H₁₀S

Cyclopentanethiol

c1679078

952

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

953

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

954

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

955

C₄H₁₀O₂

1,3-Butanediol

budiol13

956

C₄H₁₀O₂

1,4-Butanediol

budiol14

957

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

958

C₄H₁₀OS

Diethyl sulfoxide

c70291

959

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

960

C₄H₁₁NO

Diethylhydroxylamine

c3710847

961

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

962

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

963

C₅H₁₂O

1-Pentanol

pentanol1

964

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

965

C₅H₁₂O

2-Pentanol

peol2

966

C₅H₁₂O

3-Pentanol

pentan3ol

967

C₅H₁₂O

Butane, 1-methoxy-

meobu

968

C₅H₁₂O

Propane, 1-ethoxy-

proet

969

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

970

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

971

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

972

C₅H₁₂S

1-Pentanethiol

c110667

973

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

974

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

975

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

976

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

977

C₅H₁₂S

Ethyl propyl sulfide

c4110503

978

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

979

C₅H₁₂S

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

c6163640

980

CF₃CN

Acetonitrile, trifluoro-

cf3cn

981

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

982

B₂F₄

Diboron tetrafluoride

b2f4

983

C₂F₄

Tetrafluoroethylene

c2f4

984

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

985

C₂FCl₃

fluorotrichloroethene

c2fcl3

986

C₂Cl₄

Tetrachloroethylene

c2cl4

987

AsF₅

Arsenic pentafluoride

asf5

988

PCl₅

Phosphorus pentachloride

pcl5

989

SbCl₅

Antimony pentachloride

sbcl5

990

BrF₅

bromine pentafluoride

brf5

991

ClF₅

chlorinepentafluoride

clf5

992

CF₃CHO

trifluoroacetaldehyde

cf3cho

993

CCl₃CHO

trichloroacetaldehyde

ccl3cho

994

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

995

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

996

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

997

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

998

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

999

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1000

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1001

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1002

C₄H₈Cl₂

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

c2211678

1003

C₄H₈Cl₂

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

c4028562

1004

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1005

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1006

C₆H₅CH₂

benzyl radical

benzyl

1007

C₆H₅CH₃

toluene

1008

C₇H₈

cycloheptatriene

cht

1009

C₇H₈

Norbornadiene

norbor

1010

C₇H₈

Quadricyclane

qucy

1011

C₇H₁₂

Norbornane

nor

1012

C₇H₁₄

cycloheptane

c7h14

1013

C₇H₁₆

2-methylhexane

2mhex

1014

C₇H₁₆

3-methylhexane

hex3m

1015

C₇H₁₆

heptane

1016

C₆H₇N

2-Methylpyridine

1017

C₆H₅NH₂

aniline

1018

C₆H₁₃N

2-Methylpiperidine

pip2m

1019

C₆H₁₃N

cyclohexanamine

cham

1020

C₆H₁₅N

triethylamine

tea

1021

N₂O₅

Dinitrogen pentoxide

n2o5

1022

C₄H₂O₃

Maleic Anhydride

malan

1023

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1024

C₆H₅O

phenoxy radical

phenoxy

1025

C₅H₅NO

2(1H)-Pyridinone

c72762006

1026

C₅H₅NO

2(3H)-Pyridinone

c9000048

1027

C₅H₅NO

2(5H)-Pyridinone

c9000037

1028

C₅H₅NO

2-Pyridinol

c109104

1029

C₅H₅NO

3(2H)-Pyridinone

c9000004

1030

C₅H₅NO

3(4H)-Pyridinone

c9000026

1031

C₅H₅NO

3(6H)-Pyridinone

c9000015

1032

C₅H₅NO

3-Pyridinol

c109002

1033

C₅H₅NO

4(1H)-Pryidinone

c9000060

1034

C₅H₅NO

4(3H)-Pryidinone

c9000059

1035

C₅H₅NO

4-Pyridinol

c626642

1036

C₆H₅OH

phenol

1037

C₆H₆O

2,4-Cyclohexadienone

c24599573

1038

C₆H₅SH

Benzenethiol

phsh

1039

C₄H₈O₂S

Sulfolane

sulfolane

1040

CH(C₂H₃)₃

trivinyl methane

tvm

1041

C₆H₁₀O

cyclohexanone

chexo

1042

C₆H₁₂O

hexanal

c6h12o

1043

C₃H₇OC₃H₇

di-n-propyl ether

propr

1044

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1045

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1046

CF₃CHCl₂

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

cf3chcl2

1047

CHCl₂CClF₂

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

chcl2cclf2

1048

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1049

C₆H₅F

Fluorobenzene

bzf

1050

C₆H₅Cl

chlorobenzene

bzcl

1051

C₆H₅Br

bromobenzene

bzbr

1052

C₆H₅CCH

phenylacetylene

phac

1053

C₈H₆

benzocyclobutadiene

bcbd

1054

C₈H₆

Pentalene

pentalene

1055

C₆H₅CHCH₂

Styrene

styrene

1056

C₈H₈

cyclooctatetraene

cot

1057

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1058

CH₃C₆H₄CH₃

meta-xylene

mxylene

1059

CH₃C₆H₄CH₃

paraxylene

pxylene

1060

C₈H₁₈

Octane

c8h18

1061

C₆H₅CN

phenyl cyanide

phcn

1062

C₄O₄^--

squarate dianion

c4o4--

1063

S₈

Octasulfur

1064

C₆H₄O₂

parabenzoquinone

pbq

1065

C₄H₄N₂O₂

Uracil

uracil

1066

C₆H₅OCH₃

Anisole

anisole

1067

C₆H₁₂O₂

Methyl pivalate

c598981

1068

C₆H₁₂O₂

Hexanoic acid

hexa

1069

C₄F₄

tetrafluorcyclobutadiene

c4f4

1070

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1071

CF₂ClCF₂Cl

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

cf2clcf2cl

1072

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1073

CF₂ClCFCl₂

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

cf2clcfcl2

1074

CF₃CCl₃

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

cf3ccl3

1075

C₂F₆

hexafluoroethane

c2f6

1076

IF₇

Iodine heptafluoride

if7

1077

C₆H₄F₂

metadifluorobenzene

mdfb

1078

C₆H₄F₂

orthodifluorobenzene

odfb

1079

C₉H₈

Indene

indene

1080

C₉H₈

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

snt

1081

C₉H₁₂

n-propyl benzene

prbz

1082

C₅H₄N₄

purine

1083

C₈H₇N

Indole

indole

1084

C₆H₅NO₂

Nitrobenzene

c6h5no2

1085

C₆H₅COOH

benzoic acid

benzo

1086

CH₃COC₆H₅

acetophenone

acph

1087

C₃Cl₃N₃

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

c3cl3n3

1088

C₁₀H₁₆

adamantane

1089

C₆N₄

Tetracyanoethylene

tcne

1090

C₄F₆

perfluorobutadiene

c4f6

1091

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1092

C₃F₈

perfluoropropane

c3f8

1093

Fe(CO)₅

Iron pentacarbonyl

ipc

1094

Fe(C₅H₅)₂

ferrocene

fecp2

1095

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1096

C₁₂H₈

Acenaphthylene

acenaph

1097

C₁₂H₁₀

biphenyl

1098

C₁₂H₁₀

Heptalene

heptalene

1099

C₆F₆

hexafluorobenzene

c6f6

1100

C₁₄H₁₀

Anthracene

anth

1101

C₁₄H₁₀

Phenanthrene

phenanthrene

1102

C₁₆H₁₀

Pyrene

pyrene

1103

C₁₈H₁₂

Tetracene

tetracene

	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. 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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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