CCCBDB List of Species with completed calculations

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

Jump to calculations not yet done

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	I^-	Iodine atom anion	¹S	K_h
159	I⁺	Iodine atom cation	³P	K_h
160	HF	Hydrogen fluoride	¹Σ	C_∞v
161	HF^-	hydrogen fluoride anion	²Σ	C_∞v
162	HF⁺	hydrogen fluoride cation	²Π	C_∞v
163	HCl	Hydrogen chloride	¹Σ	C_∞v
164	HCl^-	hydrogen chloride anion	²Σ	C_∞v
165	HCl⁺	hydrogen chloride cation	²Π	C_∞v
166	HBr	hydrogen bromide	¹Σ	C_∞v
167	HBr^-	hydrogen bromide anion	²Σ	C_∞v
168	HBr⁺	hydrogen bromide cation	²Π	C_∞v
169	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
170	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
171	Ne	Neon atom	¹S	K_h
172	Ne	Neon atom
173	Kr	Krypton atom	¹S	K_h
174	Kr⁺	Krypton cation	²P	K_h
175	Xe	Xenon atom	¹S	K_h
176	HeLi⁺	Helium Lithium cation
177	NeH	neon hydrogen	²Σ	C_∞v
178	ArH⁺	Argon hydride cation	¹Σ	C_∞v
179	KrH⁺	Protonated Krypton	¹Σ	C_∞v
180	XeH⁺	Xenon, protonated	¹Σ	C_∞v
181	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
182	NaLi	lithium sodium	¹Σ	C_∞v
183	Na₂	Sodium diatomic	¹Σ_g	D_∞h
184	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
185	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
186	NaK⁺	Sodium Potassium diatomic cation		1
187	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
188	BeMg	Beryllium Magnesium	¹Σ	C_∞v
189	LiB	Lithium boride	³Π	C_∞v
190	LiAl	Lithium Aluminum
191	NaAl	Sodium aluminum	¹Σ	C_∞v
192	BeB	Beryllium monoboride	²Π	C_∞v
193	B₂	Boron diatomic	³Σ_g	D_∞h
194	B₂	Boron diatomic	¹Σ_g	D_∞h
195	B₂	Boron diatomic	⁵Σ_u	D_∞h
196	B₂⁺	Boron diatomic cation	²Π	D_∞h
197	BAl	Boron Aluminum	³Σ	C_∞v
198	BGa	Boron Gallium	³Σ	C_∞v
199	AlGa	Aluminum Gallium	³Σ	C_∞v
200	AlGa	Aluminum Gallium	¹Σ	C_∞v
201	Ga₂	Gallium diatomic	³P_iu
202	HBBH	Diborane(2)	³Σ_G	D_∞h
203	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
204	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
205	B₂H₆	Diborane	¹A_g	D_2h
206	B₂H₆⁺	Diborane cation
207	Al₂H₆	dialane	¹A_G	D_2h
208	Ga₂H₆	digallane	¹A_G	D_2h
209	BeC	Beryllium Carbide	³Σ^-	C_∞v
210	BeC	Beryllium Carbide
211	CaC	Calcium monocarbide
212	AlC	Aluminum carbide	⁴Σ	C_∞v
213	BSi	Boron silicide	⁴Σ	C_∞v
214	BSi	Boron silicide	²Σ	C_∞v
215	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
216	C₂	Carbon diatomic	³Σ_g^-
217	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
218	SiC	silicon monocarbide	³Σ	C_∞v
219	SiC	silicon monocarbide	¹Σ	C_∞v
220	GeC	Germanium monocarbide	¹Σ	C_∞v
221	SiGe	Silicon Germanium
222	C₂H	Ethynyl radical	²Σ	C_∞v
223	C₂H^-	Ethynyl anion	¹Σ	C_∞v
224	C₂H₂	Acetylene	¹Σ_g	D_∞h
225	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
226	C₂H₂⁺	acetylene cation
227	H₂CC^-	vinylidene anion
228	HCCH^-	acetylene anion
229	HCCH^-	acetylene anion
230	Si₂H₂	disilyne
231	Si₂H₂	disilyne
232	Si₂H₂	disilyne
233	Si₂H₂	disilyne
234	CH₃Li	methyl lithium	¹A₁	C_3v
235	CH₂BH	methyleneborane	¹A₁	C_2v
236	C₂H₃	vinyl	²A^'	C_s
237	C₂H₃^-	vinyl anion	¹A^'	C_s
238	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
239	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
240	C₂H₄	Ethylene	¹A_g	D_2h
241	C₂H₄^-	Ethylene anion	²A_g	C_2h
242	C₂H₄⁺	Ethylene cation	²B₃	D₂
243	Si₂H₄	Disilene
244	Si₂H₄	Disilene
245	Si₂H₄	Disilene
246	CH₃BH₂	methylborane	¹A^'	C_s
247	C₂H₅	Ethyl radical	²A^'	C_s
248	C₂H₅^-	Ethyl anion	¹A^'	C_s
249	C₂H₆	Ethane	¹A_1g	D_3d
250	C₂H₆⁺	ethane cation	²A_g	C_i
251	Si₂H₆	disilane	¹E_u	D_3d
252	LiN	Lithium Nitride	³Σ	C_∞v
253	LiP	Lithium monophosphide
254	LiP	Lithium monophosphide
255	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
256	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
257	MgN	Magnesium Nitride
258	MgN	Magnesium Nitride
259	BP	Boron monophosphide	³Π	C_∞v
260	BP	Boron monophosphide	¹Σ	C_∞v
261	AlP	Aluminum monophosphide	³Σ	C_∞v
262	AlP	Aluminum monophosphide	³Π	C_∞v
263	AlP	Aluminum monophosphide	¹Σ	C_∞v
264	GaP	Gallium monophosphide	³Σ	C_∞v
265	GaP	Gallium monophosphide	¹Σ	C_∞v
266	GaAs	Gallium arsenide	³Π
267	GaAs	Gallium arsenide	¹Σ
268	BN	boron nitride	³Π	C_∞v
269	BN	boron nitride	¹Σ	C_∞v
270	CN	Cyano radical	²Σ	C_∞v
271	CN^-	cyanide anion	¹Σ	C_∞v
272	SiP	Silicon monophosphide	²Π	C_∞v
273	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
274	N₂	Nitrogen diatomic
275	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
276	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
277	PN	Phosphorus mononitride	¹Σ	C_∞v
278	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
279	HCN	Hydrogen cyanide	¹Σ	C_∞v
280	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
281	HNC⁺	hydrogen isocyanide cation
282	HCP⁺	Phosphaethyne cation
283	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
284	LiNH₂	lithium amide
285	HBNH	Boranimine	¹Σ	C_∞v
286	H₂NN	Isodiazene
287	N₂H₂	(E)-diazene	¹A_g	C_2h
288	N₂H₂	(Z)-Diazene	¹A₁	C_2v
289	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
290	CH₂NH	Methanimine	¹A^'	C_s
291	CH₂NH⁺	Methanimine cation
292	CHNH₂	aminomethylene
293	CHNH₂⁺	Aminocarbene cation
294	CH₂PH	Phosphaethene	¹A^'	C_s
295	BH₂NH₂	Boranamine
296	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
297	N₂H₄	Hydrazine	¹A	C₂
298	N₂H₄⁺	hydrazine cation	²A_G	C_2h
299	CH₃NH₂	methyl amine	¹A^'	C_s
300	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
301	SiH₃NH₂	Silane, amino
302	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
303	BH₃PH₃	borane phosphine
304	BH₃NH₃	borane ammonia	¹A₁	C_3v
305	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
306	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
307	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
308	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
309	N₂H₇⁺	ammonia ammonium dimer
310	LiO	lithium oxide	²Σ	C_∞v
311	LiS	Lithium monosulfide	²Π	C_∞v
312	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
313	NaO	sodium monoxide	²Σ	C_∞v
314	KO	Potassium monoxide	²Σ	C_∞v
315	KO⁺	Potassium monoxide cation	³Σ	C_∞v
316	NaS	Sodium sulfide	²Π	C_∞v
317	LiSe	Lithium monoselenide
318	CaO	Calcium monoxide	¹Σ	C_∞v
319	CaS	Calcium sulfide	¹Σ	C_∞v
320	BO	boron monoxide	²Σ	C_∞v
321	ScO	Scandium monoxide	²Σ	C_∞v
322	GaO	Gallium monoxide	²Σ	C_∞v
323	GaS	Gallium monosulfide
324	CO	Carbon monoxide	¹Σ	C_∞v
325	CO^-	carbon monoxide anion	²Π	C_∞v
326	CO⁺	carbon monoxide cation	²Σ	C_∞v
327	SiO	Silicon monoxide	¹Σ	C_∞v
328	SiS	silicon monosulfide	¹Σ	C_∞v
329	TiO	Titanium monoxide	³Δ	C_∞v
330	CSe	Carbon monoselenide	¹Σ	C_∞v
331	GeO	Germanium monoxide	¹Σ	C_∞v
332	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
333	GeS	Germanium monosulfide	¹Σ	C_∞v
334	SiSe	Silicon Monoselenide
335	SiSe⁺	Silicon Monoselenide cation
336	GeSe	Germanium monoselenide
337	NO	Nitric oxide	²Π	C_∞v
338	NO^-	nitric oxide anion	³Σ	C_∞v
339	NO⁺	nitric oxide cation	¹Σ	C_∞v
340	NS	Mononitrogen monosulfide	²Π	C_∞v
341	PO	Phosphorus monoxide	²Π	C_∞v
342	PS	phosphorus sulfide	²Σ	C_∞v
343	VO	Vanadium monoxide	⁴Σ^-
344	NSe	Nitrogen monoselenide	²Π	C_∞v
345	AsS	Arsenic monosulfide	²Π	C_∞v
346	PSe	Phosphorus monoselenide	²Π	C_∞v
347	AsSe	Arsenic monoselenide	²Π	C_∞v
348	O₂	Oxygen diatomic	³Σ_g	D_∞h
349	O₂^-	oxygen diatomic anion	²Π	D_∞h
350	O₂^--	dioxygen dianion
351	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
352	SO	Sulfur monoxide	³Σ	C_∞v
353	SO	Sulfur monoxide	¹Σ	C_∞v
354	SO⁺	sulfur monoxide cation	²Π	C_∞v
355	S₂	Sulfur diatomic	³Σ_g	D_∞h
356	SeO	Selenium monoxide	³Σ	C_∞v
357	TeO	Tellurium monoxide
358	Se₂	Selenium diatomic	³Σ_g	D_∞h
359	Te₂	Tellurium diatomic
360	LiOH	lithium hydroxide	¹Σ	C_∞v
361	KOH	Potassium hydroxide	¹Σ	C_∞v
362	BeOH	beryllium monohydroxide	²A^'	C_s
363	BeOH	beryllium monohydroxide	²Σ	C_∞v
364	HBO	Boron hydride oxide	¹Σ	C_∞v
365	HBS	hydrogen boron sulfide	¹Σ	C_∞v
366	COH	Hydroxymethylidyne
367	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
368	HCO	Formyl radical	²A^'	C_s
369	HCO^-	formyl anion	¹A^'	C_s
370	HCO⁺	Formyl cation	¹Σ	C_∞v
371	HNO	Nitrosyl hydride	¹A^'	C_s
372	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
373	NOH	Hydroxyimidogen	³A^"	C_s
374	NOH⁺	O-protonated nitric oxide	²A^'	C_s
375	HO₂	Hydroperoxy radical	²A^"	C_s
376	HO₂⁺	Hydroperoxy cation	³A^"	C_s
377	HSO⁺	Sulfur Monoxide, S-protonated
378	SOH	Sulfur Hydroxide
379	SOH⁺	Sulfur Monoxide, protonated
380	H₂CO	Formaldehyde	¹A₁	C_2v
381	H₂CO^-	formaldehyde anion	²A^'	C_s
382	H₂CO^-	formaldehyde anion
383	H₂CO⁺	formaldehyde cation	²B₂	C_2v
384	H₂CS	Thioformaldehyde	¹A₁	C_2v
385	H₂CS^-	thioformaldehyde anion
386	H₂CS^-	thioformaldehyde anion
387	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
388	H₂CSe	Selenoformaldehyde
389	H₂NO	nitroxide	²B₁	C_2v
390	H₂NO	nitroxide	²A^'	C_s
391	H₂O₂	Hydrogen peroxide	¹A	C₂
392	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
393	H₂OO	water oxide
394	HOSH	hydrogen thioperoxide
395	H₂S₂	Disulfane	¹A	C₂
396	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
397	H₂Se₂	hydrogen diselenide
398	CH₂OH	Hydroxymethyl radical	²A	C₁
399	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
400	CH₃O^-	methoxy anion	¹A₁	C_3v
401	CH₃O⁺	Methoxy cation	³A₁	C_3v
402	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
403	NH₂OH	hydroxylamine	¹A^'	C_s
404	NH₂OH⁺	Hydroxylamine cation
405	NH₂SH	Thiohydroxylamine
406	NH₂SH	Thiohydroxylamine
407	NH₃S	sulfidoazane
408	CH₃OH	Methyl alcohol	¹A^'	C_s
409	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
410	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
411	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
412	CH₃SH	Methanethiol	¹A^'	C_s
413	CH₃SH⁺	Methanethiol cation	²A^"	C_s
414	SiH₃OH	silanol
415	NH₂OH₂⁺	protonated hydroxylamine
416	NH₃OH⁺	N-protonated hydroxylamine
417	H₂OH₂O	water dimer	¹A^'	C_s
418	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
419	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
420	LiF	lithium fluoride	¹Σ	C_∞v
421	LiCl	lithium chloride	¹Σ	C_∞v
422	NaF	sodium fluoride	¹Σ	C_∞v
423	NaF⁺	sodium fluoride cation	²Σ	C_∞v
424	NaCl	Sodium Chloride	¹Σ	C_∞v
425	LiBr	Lithium Bromide	¹Σ	C_∞v
426	LiI	Lithium Iodide
427	NaI	Sodium Iodide
428	LiF⁺	lithium fluoride cation	²Π	C_∞v
429	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
430	TiCl	Titanium Monochloride	⁴Σ	C_∞v
431	ZnF	Zinc monofluoride	²Σ	C_∞v
432	CaBr	Calcium monobromide
433	BF	Boron monofluoride	¹Σ	C_∞v
434	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
435	AlCl	Aluminum monochloride	¹Σ	C_∞v
436	ScF	Scandium monofluoride	¹Σ	C_∞v
437	GaF	Gallium monofluoride	¹Σ	C_∞v
438	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
439	AlBr	Aluminum monobromide
440	GaCl	Gallium monochloride	¹Σ_G	C_∞v
441	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
442	AlI	Aluminum monoiodide
443	GaBr	Gallium monobromide
444	CF	Fluoromethylidyne	²Π	C_∞v
445	SiF	silicon monofluoride	²Π	C_∞v
446	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
447	SiCl	Clorosilylidyne	²Π	C_∞v
448	CBr	Carbon monobromide	²Π	C_∞v
449	GeF	Germanium monofluoride	²Π	C_∞v
450	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
451	GeCl	Germanium monochloride	²Π	C_∞v
452	GeCl⁺	Germanium monochloride cation
453	SiBr	Silicon monobromide	²Π	C_∞v
454	SiBr⁺	Silicon monobromide cation
455	NCl	nitrogen monochloride	³Σ	C_∞v
456	AsF	Arsenic monofluoride	³Σ	C_∞v
457	AsCl	Arsenic monochloride	³Σ	C_∞v
458	PBr	Phosphorus monobromide
459	FO	Oxygen monofluoride	²Π	C_∞v
460	ClO	Monochlorine monoxide	²Π	C_∞v
461	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
462	SF	Monosulfur monofluoride	²Π	C_∞v
463	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
464	SCl	sulfur monochloride	²Π	C_∞v
465	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
466	BrO	Bromine monoxide	²Π	C_∞v
467	BrO⁺	Bromine monoxide cation
468	SeF	Selenium monofluoride	²Π	C_∞v
469	SBr	Sulfur monobromide radical
470	SBr⁺	Sulfur monobromide cation
471	SeCl	Selenium monochloride	²Π	C_∞v
472	IO	Iodine monoxide
473	SeBr	Selenium monobromide
474	BrCl	Bromine monochloride	¹Σ	C_∞v
475	F₂	Fluorine diatomic	¹Σ_g	D_∞h
476	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
477	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
478	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
479	ClF⁺	clorine monofluoride cation	²Π	C_∞v
480	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
481	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
482	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
483	BrF	Bromine monofluoride	¹Σ	C_∞v
484	IF	Iodine monofluoride	¹Σ	C_∞v
485	Br₂	Bromine diatomic	¹Σ_g	D_∞h
486	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
487	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
488	ICl	Iodine monochloride	¹Σ	C_∞v
489	IBr	Iodine monobromide	¹Σ	C_∞v
490	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
491	HCF	Fluoromethylene	¹A^'	C_s
492	HCF	Fluoromethylene	³A^"	C_s
493	HSiF	fluorosilylene
494	HSiCl	Chlorosilylene
495	HSiBr	monobromosilylene
496	HOF	Hypofluorous acid	¹A^'	C_s
497	HOCl	hypochlorous acid	¹A^'	C_s
498	HOCl⁺	hypochlorous acid cation
499	HOBr	Hypobromous acid	¹A^'	C_s
500	HOI	Hypoiodous acid

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

I^-

Iodine atom anion

¹S

K_h

159

I⁺

Iodine atom cation

³P

K_h

160

Hydrogen fluoride

¹Σ

C_∞v

161

HF^-

hydrogen fluoride anion

²Σ

C_∞v

162

HF⁺

hydrogen fluoride cation

²Π

C_∞v

163

HCl

Hydrogen chloride

¹Σ

C_∞v

164

HCl^-

hydrogen chloride anion

²Σ

C_∞v

165

HCl⁺

hydrogen chloride cation

²Π

C_∞v

166

HBr

hydrogen bromide

¹Σ

C_∞v

167

HBr^-

hydrogen bromide anion

²Σ

C_∞v

168

HBr⁺

hydrogen bromide cation

²Π

C_∞v

169

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

170

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

171

Neon atom

¹S

K_h

172

Neon atom

173

Krypton atom

¹S

K_h

174

Kr⁺

Krypton cation

²P

K_h

175

Xenon atom

¹S

K_h

176

HeLi⁺

Helium Lithium cation

177

NeH

neon hydrogen

²Σ

C_∞v

178

ArH⁺

Argon hydride cation

¹Σ

C_∞v

179

KrH⁺

Protonated Krypton

¹Σ

C_∞v

180

XeH⁺

Xenon, protonated

¹Σ

C_∞v

181

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

182

NaLi

lithium sodium

¹Σ

C_∞v

183

Na₂

Sodium diatomic

¹Σ_g

D_∞h

184

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

185

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

186

NaK⁺

Sodium Potassium diatomic cation

187

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

188

BeMg

Beryllium Magnesium

¹Σ

C_∞v

189

LiB

Lithium boride

³Π

C_∞v

190

LiAl

Lithium Aluminum

191

NaAl

Sodium aluminum

¹Σ

C_∞v

192

BeB

Beryllium monoboride

²Π

C_∞v

193

B₂

Boron diatomic

³Σ_g

D_∞h

194

B₂

Boron diatomic

¹Σ_g

D_∞h

195

B₂

Boron diatomic

⁵Σ_u

D_∞h

196

B₂⁺

Boron diatomic cation

²Π

D_∞h

197

BAl

Boron Aluminum

³Σ

C_∞v

198

BGa

Boron Gallium

³Σ

C_∞v

199

AlGa

Aluminum Gallium

³Σ

C_∞v

200

AlGa

Aluminum Gallium

¹Σ

C_∞v

201

Ga₂

Gallium diatomic

³P_iu

202

HBBH

Diborane(2)

³Σ_G

D_∞h

203

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

204

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

205

B₂H₆

Diborane

¹A_g

D_2h

206

B₂H₆⁺

Diborane cation

207

Al₂H₆

dialane

¹A_G

D_2h

208

Ga₂H₆

digallane

¹A_G

D_2h

209

BeC

Beryllium Carbide

³Σ^-

C_∞v

210

BeC

Beryllium Carbide

211

CaC

Calcium monocarbide

212

AlC

Aluminum carbide

⁴Σ

C_∞v

213

BSi

Boron silicide

⁴Σ

C_∞v

214

BSi

Boron silicide

²Σ

C_∞v

215

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

216

C₂

Carbon diatomic

³Σ_g^-

217

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

218

SiC

silicon monocarbide

³Σ

C_∞v

219

SiC

silicon monocarbide

¹Σ

C_∞v

220

GeC

Germanium monocarbide

¹Σ

C_∞v

221

SiGe

Silicon Germanium

222

C₂H

Ethynyl radical

²Σ

C_∞v

223

C₂H^-

Ethynyl anion

¹Σ

C_∞v

224

C₂H₂

Acetylene

¹Σ_g

D_∞h

225

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

226

C₂H₂⁺

acetylene cation

227

H₂CC^-

vinylidene anion

228

HCCH^-

acetylene anion

229

HCCH^-

acetylene anion

230

Si₂H₂

disilyne

231

Si₂H₂

disilyne

232

Si₂H₂

disilyne

233

Si₂H₂

disilyne

234

CH₃Li

methyl lithium

¹A₁

C_3v

235

CH₂BH

methyleneborane

¹A₁

C_2v

236

C₂H₃

vinyl

²A^'

C_s

237

C₂H₃^-

vinyl anion

¹A^'

C_s

238

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

239

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

240

C₂H₄

Ethylene

¹A_g

D_2h

241

C₂H₄^-

Ethylene anion

²A_g

C_2h

242

C₂H₄⁺

Ethylene cation

²B₃

D₂

243

Si₂H₄

Disilene

244

Si₂H₄

Disilene

245

Si₂H₄

Disilene

246

CH₃BH₂

methylborane

¹A^'

C_s

247

C₂H₅

Ethyl radical

²A^'

C_s

248

C₂H₅^-

Ethyl anion

¹A^'

C_s

249

C₂H₆

Ethane

¹A_1g

D_3d

250

C₂H₆⁺

ethane cation

²A_g

C_i

251

Si₂H₆

disilane

¹E_u

D_3d

252

LiN

Lithium Nitride

³Σ

C_∞v

253

LiP

Lithium monophosphide

254

LiP

Lithium monophosphide

255

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

256

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

257

MgN

Magnesium Nitride

258

MgN

Magnesium Nitride

259

Boron monophosphide

³Π

C_∞v

260

Boron monophosphide

¹Σ

C_∞v

261

AlP

Aluminum monophosphide

³Σ

C_∞v

262

AlP

Aluminum monophosphide

³Π

C_∞v

263

AlP

Aluminum monophosphide

¹Σ

C_∞v

264

GaP

Gallium monophosphide

³Σ

C_∞v

265

GaP

Gallium monophosphide

¹Σ

C_∞v

266

GaAs

Gallium arsenide

³Π

267

GaAs

Gallium arsenide

¹Σ

268

boron nitride

³Π

C_∞v

269

boron nitride

¹Σ

C_∞v

270

Cyano radical

²Σ

C_∞v

271

CN^-

cyanide anion

¹Σ

C_∞v

272

SiP

Silicon monophosphide

²Π

C_∞v

273

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

274

N₂

Nitrogen diatomic

275

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

276

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

277

Phosphorus mononitride

¹Σ

C_∞v

278

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

279

HCN

Hydrogen cyanide

¹Σ

C_∞v

280

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

281

HNC⁺

hydrogen isocyanide cation

282

HCP⁺

Phosphaethyne cation

283

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

284

LiNH₂

lithium amide

285

HBNH

Boranimine

¹Σ

C_∞v

286

H₂NN

Isodiazene

287

N₂H₂

(E)-diazene

¹A_g

C_2h

288

N₂H₂

(Z)-Diazene

¹A₁

C_2v

289

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

290

CH₂NH

Methanimine

¹A^'

C_s

291

CH₂NH⁺

Methanimine cation

292

CHNH₂

aminomethylene

293

CHNH₂⁺

Aminocarbene cation

294

CH₂PH

Phosphaethene

¹A^'

C_s

295

BH₂NH₂

Boranamine

296

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

297

N₂H₄

Hydrazine

¹A

C₂

298

N₂H₄⁺

hydrazine cation

²A_G

C_2h

299

CH₃NH₂

methyl amine

¹A^'

C_s

300

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

301

SiH₃NH₂

Silane, amino

302

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

303

BH₃PH₃

borane phosphine

304

BH₃NH₃

borane ammonia

¹A₁

C_3v

305

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

306

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

307

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

308

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

309

N₂H₇⁺

ammonia ammonium dimer

310

LiO

lithium oxide

²Σ

C_∞v

311

LiS

Lithium monosulfide

²Π

C_∞v

312

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

313

NaO

sodium monoxide

²Σ

C_∞v

314

Potassium monoxide

²Σ

C_∞v

315

KO⁺

Potassium monoxide cation

³Σ

C_∞v

316

NaS

Sodium sulfide

²Π

C_∞v

317

LiSe

Lithium monoselenide

318

CaO

Calcium monoxide

¹Σ

C_∞v

319

CaS

Calcium sulfide

¹Σ

C_∞v

320

boron monoxide

²Σ

C_∞v

321

ScO

Scandium monoxide

²Σ

C_∞v

322

GaO

Gallium monoxide

²Σ

C_∞v

323

GaS

Gallium monosulfide

324

Carbon monoxide

¹Σ

C_∞v

325

CO^-

carbon monoxide anion

²Π

C_∞v

326

CO⁺

carbon monoxide cation

²Σ

C_∞v

327

SiO

Silicon monoxide

¹Σ

C_∞v

328

SiS

silicon monosulfide

¹Σ

C_∞v

329

TiO

Titanium monoxide

³Δ

C_∞v

330

CSe

Carbon monoselenide

¹Σ

C_∞v

331

GeO

Germanium monoxide

¹Σ

C_∞v

332

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

333

GeS

Germanium monosulfide

¹Σ

C_∞v

334

SiSe

Silicon Monoselenide

335

SiSe⁺

Silicon Monoselenide cation

336

GeSe

Germanium monoselenide

337

Nitric oxide

²Π

C_∞v

338

NO^-

nitric oxide anion

³Σ

C_∞v

339

NO⁺

nitric oxide cation

¹Σ

C_∞v

340

Mononitrogen monosulfide

²Π

C_∞v

341

Phosphorus monoxide

²Π

C_∞v

342

phosphorus sulfide

²Σ

C_∞v

343

Vanadium monoxide

⁴Σ^-

344

NSe

Nitrogen monoselenide

²Π

C_∞v

345

AsS

Arsenic monosulfide

²Π

C_∞v

346

PSe

Phosphorus monoselenide

²Π

C_∞v

347

AsSe

Arsenic monoselenide

²Π

C_∞v

348

O₂

Oxygen diatomic

³Σ_g

D_∞h

349

O₂^-

oxygen diatomic anion

²Π

D_∞h

350

O₂^--

dioxygen dianion

351

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

352

Sulfur monoxide

³Σ

C_∞v

353

Sulfur monoxide

¹Σ

C_∞v

354

SO⁺

sulfur monoxide cation

²Π

C_∞v

355

S₂

Sulfur diatomic

³Σ_g

D_∞h

356

SeO

Selenium monoxide

³Σ

C_∞v

357

TeO

Tellurium monoxide

358

Se₂

Selenium diatomic

³Σ_g

D_∞h

359

Te₂

Tellurium diatomic

360

LiOH

lithium hydroxide

¹Σ

C_∞v

361

KOH

Potassium hydroxide

¹Σ

C_∞v

362

BeOH

beryllium monohydroxide

²A^'

C_s

363

BeOH

beryllium monohydroxide

²Σ

C_∞v

364

HBO

Boron hydride oxide

¹Σ

C_∞v

365

HBS

hydrogen boron sulfide

¹Σ

C_∞v

366

COH

Hydroxymethylidyne

367

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

368

HCO

Formyl radical

²A^'

C_s

369

HCO^-

formyl anion

¹A^'

C_s

370

HCO⁺

Formyl cation

¹Σ

C_∞v

371

HNO

Nitrosyl hydride

¹A^'

C_s

372

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

373

NOH

Hydroxyimidogen

³A^"

C_s

374

NOH⁺

O-protonated nitric oxide

²A^'

C_s

375

HO₂

Hydroperoxy radical

²A^"

C_s

376

HO₂⁺

Hydroperoxy cation

³A^"

C_s

377

HSO⁺

Sulfur Monoxide, S-protonated

378

SOH

Sulfur Hydroxide

379

SOH⁺

Sulfur Monoxide, protonated

380

H₂CO

Formaldehyde

¹A₁

C_2v

381

H₂CO^-

formaldehyde anion

²A^'

C_s

382

H₂CO^-

formaldehyde anion

383

H₂CO⁺

formaldehyde cation

²B₂

C_2v

384

H₂CS

Thioformaldehyde

¹A₁

C_2v

385

H₂CS^-

thioformaldehyde anion

386

H₂CS^-

thioformaldehyde anion

387

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

388

H₂CSe

Selenoformaldehyde

389

H₂NO

nitroxide

²B₁

C_2v

390

H₂NO

nitroxide

²A^'

C_s

391

H₂O₂

Hydrogen peroxide

¹A

C₂

392

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

393

H₂OO

water oxide

394

HOSH

hydrogen thioperoxide

395

H₂S₂

Disulfane

¹A

C₂

396

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

397

H₂Se₂

hydrogen diselenide

398

CH₂OH

Hydroxymethyl radical

²A

C₁

399

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

400

CH₃O^-

methoxy anion

¹A₁

C_3v

401

CH₃O⁺

Methoxy cation

³A₁

C_3v

402

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

403

NH₂OH

hydroxylamine

¹A^'

C_s

404

NH₂OH⁺

Hydroxylamine cation

405

NH₂SH

Thiohydroxylamine

406

NH₂SH

Thiohydroxylamine

407

NH₃S

sulfidoazane

408

CH₃OH

Methyl alcohol

¹A^'

C_s

409

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

410

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

411

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

412

CH₃SH

Methanethiol

¹A^'

C_s

413

CH₃SH⁺

Methanethiol cation

²A^"

C_s

414

SiH₃OH

silanol

415

NH₂OH₂⁺

protonated hydroxylamine

416

NH₃OH⁺

N-protonated hydroxylamine

417

H₂OH₂O

water dimer

¹A^'

C_s

418

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

419

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

420

LiF

lithium fluoride

¹Σ

C_∞v

421

LiCl

lithium chloride

¹Σ

C_∞v

422

NaF

sodium fluoride

¹Σ

C_∞v

423

NaF⁺

sodium fluoride cation

²Σ

C_∞v

424

NaCl

Sodium Chloride

¹Σ

C_∞v

425

LiBr

Lithium Bromide

¹Σ

C_∞v

426

LiI

Lithium Iodide

427

NaI

Sodium Iodide

428

LiF⁺

lithium fluoride cation

²Π

C_∞v

429

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

430

TiCl

Titanium Monochloride

⁴Σ

C_∞v

431

ZnF

Zinc monofluoride

²Σ

C_∞v

432

CaBr

Calcium monobromide

433

Boron monofluoride

¹Σ

C_∞v

434

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

435

AlCl

Aluminum monochloride

¹Σ

C_∞v

436

ScF

Scandium monofluoride

¹Σ

C_∞v

437

GaF

Gallium monofluoride

¹Σ

C_∞v

438

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

439

AlBr

Aluminum monobromide

440

GaCl

Gallium monochloride

¹Σ_G

C_∞v

441

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

442

AlI

Aluminum monoiodide

443

GaBr

Gallium monobromide

444

Fluoromethylidyne

²Π

C_∞v

445

SiF

silicon monofluoride

²Π

C_∞v

446

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

447

SiCl

Clorosilylidyne

²Π

C_∞v

448

CBr

Carbon monobromide

²Π

C_∞v

449

GeF

Germanium monofluoride

²Π

C_∞v

450

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

451

GeCl

Germanium monochloride

²Π

C_∞v

452

GeCl⁺

Germanium monochloride cation

453

SiBr

Silicon monobromide

²Π

C_∞v

454

SiBr⁺

Silicon monobromide cation

455

NCl

nitrogen monochloride

³Σ

C_∞v

456

AsF

Arsenic monofluoride

³Σ

C_∞v

457

AsCl

Arsenic monochloride

³Σ

C_∞v

458

PBr

Phosphorus monobromide

459

Oxygen monofluoride

²Π

C_∞v

460

ClO

Monochlorine monoxide

²Π

C_∞v

461

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

462

Monosulfur monofluoride

²Π

C_∞v

463

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

464

SCl

sulfur monochloride

²Π

C_∞v

465

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

466

BrO

Bromine monoxide

²Π

C_∞v

467

BrO⁺

Bromine monoxide cation

468

SeF

Selenium monofluoride

²Π

C_∞v

469

SBr

Sulfur monobromide radical

470

SBr⁺

Sulfur monobromide cation

471

SeCl

Selenium monochloride

²Π

C_∞v

472

Iodine monoxide

473

SeBr

Selenium monobromide

474

BrCl

Bromine monochloride

¹Σ

C_∞v

475

F₂

Fluorine diatomic

¹Σ_g

D_∞h

476

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

477

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

478

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

479

ClF⁺

clorine monofluoride cation

²Π

C_∞v

480

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

481

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

482

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

483

BrF

Bromine monofluoride

¹Σ

C_∞v

484

Iodine monofluoride

¹Σ

C_∞v

485

Br₂

Bromine diatomic

¹Σ_g

D_∞h

486

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

487

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

488

ICl

Iodine monochloride

¹Σ

C_∞v

489

IBr

Iodine monobromide

¹Σ

C_∞v

490

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

491

HCF

Fluoromethylene

¹A^'

C_s

492

HCF

Fluoromethylene

³A^"

C_s

493

HSiF

fluorosilylene

494

HSiCl

Chlorosilylene

495

HSiBr

monobromosilylene

496

HOF

Hypofluorous acid

¹A^'

C_s

497

HOCl

hypochlorous acid

¹A^'

C_s

498

HOCl⁺

hypochlorous acid cation

499

HOBr

Hypobromous acid

¹A^'

C_s

500

HOI

Hypoiodous acid

501

F₂H⁺

Fluorine, protonated

¹A^'

C_s

502

ClFH⁺

Chlorine fluoride, F-protonated

503

FClH⁺

Chlorine fluoride, Cl-protonated

504

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

505

CH₂Br

bromomethyl radical

506

CH₂F

fluoromethyl radical

²A

C_s

507

CH₂F⁺

fluoromethyl cation

508

CH₂Cl⁺

chloromethyl cation

509

CH₂Cl

chloromethyl radical

²A^'

C_s

510

CH₂Cl

chloromethyl radical

²B₁

C_2v

511

NH₂Cl

chloramine

¹A^'

C_s

512

CH₃F⁺

methyl fluoride cation

513

CD₃F

methylfluoride-d3

¹A₁

C_3v

514

CH₃F

Methyl fluoride

¹A₁

C_3v

515

CH₃Cl

Methyl chloride

¹A₁

C_3v

516

CH₃Cl⁺

Methyl chloride cation

517

SiH₃F

monofluorosilane

¹A₁

C_3v

518

SiH₃Cl

chlorosilane

¹A₁

C₁

519

CH₃Br

methyl bromide

¹A₁

C_3v

520

GeH₃F

monofluorogermane

521

GeH₃Cl

monochlorogermane

522

SiH₃Br

bromosilane

¹A₁

C_3v

523

SiH₃I

Silyl Iodide

524

NH₃Cl⁺

protonated monochloroammonia

525

CH₃ClH⁺

methyl chloride, protonated

526

NH₄Cl

Ammonium chloride

527

LiNe⁺

Lithium Neon cation

528

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

529

Ar₂

Argon diatomic

¹S_g

D_∞h

530

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

531

Li₃

Lithium trimer

²B₂

C_2v

532

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

533

C₃

carbon trimer

¹Σ_g

D_∞h

534

C₃

carbon trimer

¹A₁

C_2v

535

SiC₂

Silicon dicarbide

536

C₃H₃

cyclopropenyl radical

²A^'

C_s

537

C₃H₄

cyclopropene

¹A₁

C_2v

538

CH₂CCH₂

allene

¹A₁

D_2d

539

CH₃CCH

propyne

¹A^'

C_3v

540

C₃H₅

Allyl radical

²A₂

C_2v

541

C₃H₅

Allyl radical

²A^"

C_s

542

C₃H₆

Cyclopropane

¹A₁^'

D_3h

543

CH₂CHCH₃

Propene

¹A^'

C_s

544

C₃H₇

n-Propyl radical

²A^"

C₁

545

C₃H₇⁺

cyclopropane, protonated

546

CH₃CHCH₃

Isopropyl radical

²A

C₂

547

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

548

C₃H₈

Propane

¹A₁

C_2v

549

Si₃H₈

trisilane

550

LiCN

lithium cyanide

¹Σ

C*V LiCN

551

LiCN

lithium cyanide

¹A^'

C_s

552

LiCN

lithium cyanide

¹Σ

C*V LiNC

553

NaCN

Sodium Cyanide

¹Σ

C_∞v

554

NaCN

Sodium Cyanide

¹A

C_s

555

NaCN

Sodium Cyanide

¹Σ

C_∞v

556

KCN

Potassium cyanide

¹Σ

C_∞v

557

KCN

Potassium cyanide

¹Σ

C_∞v

558

KCN

Potassium cyanide

¹A^'

C_s

559

ZnCN

Zinc monocyanide

²Σ

C_∞v

560

ZnNC

Zinc isocyanide

²Σ

C_∞v

561

AlCN

Aluminum monocyanide

562

AlNC

Aluminum isocyanide

563

CNN

Diazocarbene

564

N₃

azide radical

²Π_g

D_∞h

565

N₃⁺

azide cation

³Σ_g

D_∞h

566

N₃⁺

azide cation

³Σ

C_∞v

567

HCCN

cyanomethylene

³A^"

C_s

568

HCCN

cyanomethylene

³Σ

C_∞v

569

HCCN

cyanomethylene

570

HN₃

hydrogen azide

¹A^'

C_s

571

HN₃⁺

Hydrazoic acid cation

572

HNCNH

diiminomethane

¹A

C₂

573

NH₂CN

cyanamide

¹A₁

C_2v

574

HNNNH⁺

1,2-Triazadienium

575

NH₂NN⁺

hydrazoic acid, protonated

576

CH₃CN

Acetonitrile

¹A₁

C_3v

577

CH₃CN^-

acetonitrile anion

²E

C_3v

578

CH₃CN^-

acetonitrile anion

²A^'

C_s

579

CHNCH₂

2H-Azirine

580

CHNHCH

1H-Azirine

581

H₂CCNH

Ethenimine

582

H₂CNCH

methyleneaminomethylene

583

HCCNH₂

Ethynamine

584

HCNCH₂⁺

2H-Azirine cation

585

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

586

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

587

NH₂CNH⁺

cyanamide, cn protonated

588

NH₃CN⁺

cyanamide, amine protonated

589

CH₂CHNH

vinylazine

²A^"

CS cis

590

CH₂CHNH

vinylazine

²A^"

CS trans

591

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

592

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

593

CH₃CH₂NH₂

Ethylamine

594

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

595

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

596

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

597

Li₂O

dilithium oxide

¹Σ_g

D_∞h

598

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

599

Li₂S

dilithium sulfide

¹A₁

C_2v

600

Na₂O

disodium monoxide

¹Σ_g

Linear

601

Na₂O

disodium monoxide

¹A₁

C_2v

602

Na₂S

Sodium sulfide

603

Na₂S

Sodium sulfide

604

LiO₂

Lithium dioxide

605

NaO₂

Sodium superoxide

606

CCO

Dicarbon monoxide

³Σ

C_∞v

607

CCO

Dicarbon monoxide

¹Π

C_∞v

608

NCO

isocyanato radical

²Π

C_∞v

609

N₂O

Nitrous oxide

¹Σ

C_∞v

610

N₂O^-

Nitrous oxide anion

²A^'

C_s

611

CO₂

Carbon dioxide

¹Σ_g

D_∞h

612

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

613

OCS

Carbonyl sulfide

¹Σ

C_∞v

614

CS₂

Carbon disulfide

¹Σ_g

D_∞h

615

CS₂^-

Carbon disulfide anion

²A₁

C_2v

616

TiO₂

Titanium dioxide

¹A₁

C_2v

617

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

618

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

619

OCSe

Carbonyl selenide

¹Σ

C_∞v

620

SCSe

Carbon sulfide selenide

621

CSe₂

Carbon diselenide

¹A₁

D_∞h

622

SCTe

Carbon sulfide Telluride

623

NO₂

Nitrogen dioxide

²A₁

C_2v

624

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

625

NSO

sulfinyl amidogen

626

SNO

Nitrogen oxide sulfide

627

O₃

Ozone

¹A₁

C_s

628

SO₂

Sulfur dioxide

¹A₁

C_2v

629

SSO

Disulfur monoxide

¹A^'

C_s

630

S₃

Sulfur trimer

¹A₁

C_2v

631

S₃

Sulfur trimer

632

S₃⁺

Sulfur trimer cation

²B₂

C_2v

633

SeO₂

Selenium dioxide

¹A₁

C_2v

634

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

635

TeO₂

Tellurium Dioxide

636

HCCO

ketenyl radical

²Π

C_∞v

637

HCCO

ketenyl radical

²A^"

C_s

638

HCNO

fulminic acid

¹Σ

C_∞v

639

HCNO

fulminic acid

¹A^'

C_s

640

HNCS

Isothiocyanic acid

641

HNCS

Isothiocyanic acid

642

HSCN

thiocyanic acid

¹A^'

C_s

643

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

644

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

645

HOCO

Hydrocarboxyl radical

¹A^'

cis

646

HOCO

Hydrocarboxyl radical

¹A^'

trans

647

O₃H⁺

protonated ozone

¹A^'

C_s

648

O₃H⁺

protonated ozone

649

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

650

C₂H₂O

Oxirene

¹A₁

C_2v

651

CH₂CO

Ketene

¹A₁

C_2v

652

CH₂CS

Thioketene

653

Be(OH)₂

Beryllium hydroxide

654

Be(OH)₂

Beryllium hydroxide

655

Be(OH)₂

Beryllium hydroxide

656

NH₂NO

Nitrosamide

¹A

C₁

657

H₂COO

Dioxymethyl radical

²A^'

C_s

658

H₂COO⁺

dioxymethyl cation

²A^'

C_s

659

HCOOH

Formic acid

¹A^'

C_s

660

HCOOH

Formic acid

661

HSSSH

trisulfane

¹A^'

C_s

662

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

663

BH₃CO

Borane carbonyl

¹A₁

C_3v

664

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

665

CH₂COH⁺

ketene, protonated

666

CH₂NOH

formaldoxime

¹A^'

C_s

667

CH₃NO

nitrosomethane

¹A^'

C_s

668

CHONH₂

formamide

¹A^'

Planar

669

CHONH₂

formamide

¹A

Non-Planar

670

CNOH₃

1,2-oxaziridine

¹A

C₁

671

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

672

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

673

CHSNH₂

thioformamide

674

NHCHSH

Methanimidothioic acid

675

C₂H₄O

Ethylene oxide

¹A₁

C_2v

676

C₂H₄O⁺

ethylene oxide cation

677

CH₃CHO

Acetaldehyde

¹A^'

C_s

678

CH₃CHO⁺

acetaldehyde cation

679

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

680

C₂H₄S

Thiirane

¹A₁

C_2v

681

CH₂CHSH

Ethenethiol

682

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

683

NH₂CHOH⁺

Formamide, O-protonated

684

CH₃SSH

Hydrogen methyl disulfide

685

HSCH₂SH

Methanedithiol

686

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

687

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

688

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

689

NH₂CH₂OH

aminomethanol

690

CH₃CH₂OH

Ethanol

¹A^'

C_s

691

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

692

CH₃CH₂SH

ethanethiol

¹A^'

C_s

693

CH₃CH₂SH

ethanethiol

¹A

C₁

694

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

695

CH₃SCH₃⁺

dimethyl sulfide cation

696

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

697

CuF₂

Copper difluoride

²Π_g

D_∞h

698

CNF

iso cyanogen fluoride

¹Σ

C_∞v

699

BrCN

Cyanogen bromide

¹Σ

C_∞v

700

ICN

Cyanogen iodide

¹Σ

C_∞v

701

FBO

Boron monofluoride monoxide

702

BeBr₂

Beryllium bromide

703

CaBr₂

Calcium dibromide

704

FCO

Carbonyl fluoride

²A^'

C_s

705

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

706

ClCO

carbonyl monochloride

²A^'

C_s

707

BF₂

Boron difluoride radical

²A₁

C_2v

708

FNO

Nitrosyl fluoride

¹A^'

C_s

709

ClNO

Nitrosyl chloride

¹A^'

C_s

710

FNS

Thionitrosyl fluoride

¹A^'

C_s

711

FSN

Thiazyl fluoride

¹A^'

C_s

712

OPCl

Phosphorus oxychloride

713

INO

Nitrosyl iodide

¹A^'

C_s

714

CF₂

Difluoromethylene

¹A₁

D_∞h

715

CFCl

chlorofluoromethylene

¹A^'

C_s

716

SiF₂

Silicon difluoride

¹A₁

C_2v

717

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

718

GeCl₂

Germanium dichloride

¹A₁

C_2v

719

CBr₂

dibromomethylene

¹A₁

C_2v

720

CBr₂

dibromomethylene

³B₁

C_2v

721

FOO⁺

Fluorine dioxide cation

722

OClO

Chlorine dioxide

²B₁

D_∞h

723

OClO^-

Chlorine dioxide anion

¹A^'

C_s

724

ClSO

Sulfur chloride oxide

²A^"

C_s

725

BrOO

Bromine dioxide

726

OBrO

Bromine dioxide radical

²B₁

C_2v

727

PF₂

Phosphorus difluoride

728

PF₂⁺

Phosphorus difluoride cation

729

FClO

chlorosyl fluoride

¹A^'

C_s

730

ClOF

Chlorine hypofluorite

¹A^'

C_s

731

SF₂

sulfur difluoride

¹A₁

C_2v

732

SeF₂

Selenium difluoride

733

SeCl₂

Selenium Dichloride

734

SBr₂

Sulfur dibromide

735

SeBr₂

Selenium dibromide

736

Br₃^-

tribromide anion

737

I₃^-

triiodide

738

SFCl

Sulfur chloride fluoride

739

HCCF

Fluoroacetylene

¹Σ

C_∞v

740

HCCCl

Chloroacetylene

¹Σ

C_∞v

741

HCCBr

bromoacetylene

¹Σ

C_∞v

742

HFCO⁺

formyl fluoride cation

²A^'

C_s

743

CHCl₂

dichloromethyl radical

²B₁

C_2v

744

CHCl₂

dichloromethyl radical

²A^'

C_s

745

CHF₂

difluoromethyl radical

²A

C_s

746

CHF₂⁺

difluoromethyl cation

747

CHFCl

Chlorofluoromethyl radical

748

CHFCl⁺

Chlorofluoromethyl cation

749

CHCl₂⁺

dichloromethyl cation

750

CHBr₂

dibromomethyl radical

751

NHF₂

difluoramine

752

NHCl₂

dichloroamine

753

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

754

SiH₂F₂

difluorosilane

755

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

756

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

757

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

758

CH₂FI

fluoroiodomethane

759

CH₂Br₂

dibromomethane

¹A₁

C_2v

760

CH₂ClI

chloroiodomethane

761

CH₂I₂

Diiodomethane

762

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

763

CH₃MgBr

Methyl Magnesium Bromide

764

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

765

C₂H₃I

Vinyl iodide

766

CH₂FOH

fluoromethanol

767

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

768

CHClCH₃

1-chloroethyl radical

²A

C₁

769

C₂H₅Br

Ethyl bromide

¹A^'

C_s

770

C₂H₅I

Ethyl iodide

771

XeF₂

Xenon difluoride

772

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

773

C₄

Carbon tetramer

³Σ_g

D_∞h

774

C₄

Carbon tetramer

775

C₄H₂

Diacetylene

¹Σ_g

D_∞h

776

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

777

C₄H₄

Tetrahedrane

778

C₄H₆

1-Methylcyclopropene

¹A

C₁

779

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

780

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

781

C₄H₈

methylcyclopropane

¹A^'

C_s

782

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

783

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

784

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

785

Li₃N

trilithium nitride

¹A^'

D_3h

786

Li₃N

trilithium nitride

¹A₁

C_3v

787

C₂N₂

Cyanogen

¹Σ_g

D_∞h

788

As₄

Arsenic tetramer

¹A₁

T_d

789

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

790

H₂CNCN

cyanamide, methylene

791

HNCCNH

Ethenediimine

792

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

793

CH₃N₃

methyl azide

¹A^'

C_s

794

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

795

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

796

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

797

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

798

C₂H₅CN

ethyl cyanide

¹A^'

C_s

799

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

800

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

801

H₂NCHCHNH₂

diaminoethylene

802

CH₇N₃

triaminomethane

803

C₄H₈

cyclobutane

¹A₁

D_2d

804

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

805

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

806

N(SiH₃)₃

trisilylamine

807

(CH₃)₃NH⁺

protonated trimethyl amine

808

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

809

K₂O₂

dipotassium dioxide

810

C₃O

Tricarbon monoxide

¹Σ

C_∞v

811

ONNO

NO dimer

¹A_g

trans C2H

812

ONNO

NO dimer

¹A₁

cis C2V

813

S₂N₂

Disulfur dinitride

¹A_G

D_2h

814

CS₃^--

Carbonotrithioate

815

NO₃^-

nitrate anion

¹A₁^'

D_3h

816

SO₃

Sulfur trioxide

¹A₁^'

D_3h

817

SO₃^--

Sulfate dianion

818

S₄

Sulfur tetramer

819

S₄

Sulfur tetramer

820

S₄

Sulfur tetramer

821

TeO₃

Tellurium trioxide

822

HNO₃

Nitric acid

¹A^'

C_s

823

NH₂NO₂

nitramide

¹A^'

C_s

824

C₃H₂O

Propadienal

825

C₃H₂O

Propadienal

826

C₂H₂O₂

Ethanedial

¹A_g

C_2h

827

H₂SO₃

Sulfurous acid

¹A^'

C_s

828

C₂H₃NO

Nitrosoethylene

829

CH₃NCO

methylisocyante

830

HOCH₂CN

cyanomethanol

831

CH₃NO₂

Methane, nitro-

¹A^'

C_s

832

NH₂COOH

Carbamic acid

¹A^'

C_s

833

NH₂COOH

Carbamic acid

¹A

C₁

834

H₃AlO₃

Aluminum hydroxide

835

CH₂CHCHO

Acrolein

¹A^'

C_s

836

CH₂CHCHO

Acrolein

837

NH₂CONH₂

Urea

¹A₁

C_2v

838

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

839

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

840

CH₃COCH₂

Acetonyl radical

²A^"

C_s

841

CH₂C(OH)NH₂

1-amino vinyl alchohol

842

CH₃C(OH)=NH

Ethaninidic acid

843

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

844

HCONHCH₃

N-methylformamide

¹A^'

CS cis

845

HCONHCH₃

N-methylformamide

¹A^'

CS trans

846

CH₃CSNH₂

Ethanethioamide

847

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

848

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

849

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

850

C₃H₅OH

Cyclopropanol

¹A

C₁

851

C₃H₆O

2-Propen-1-ol

¹A

C₁

852

C₃H₆O

Acetone enol

¹A^'

C_s

853

C₃H₆O

Oxetane

¹A₁

C_2v

854

C₃H₆O

Oxetane

¹A^'

C_s

855

CH₃CH₂CHO

Propanal

¹A^'

C_s

856

CH₃COCH₃

Acetone

¹A₁

C_2v

857

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

858

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

859

C₃H₇OH

1-Propanol

860

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

861

Li₂F₂

Lithium fluoride dimer

862

FNO₂

Nitryl fluoride

¹A₁

C_2v

863

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

864

ClONO

chlorine nitrite

¹A^'

CS cis

865

CF₂O

Carbonic difluoride

¹A₁

C_2v

866

CF₂O⁺

Carbonic difluoride cation

867

BF₃⁺

boron trifluoride cation

²B₂

C_2v

868

BF₃⁺

boron trifluoride cation

869

BClF₂

Chlorodifluoroborane

870

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

871

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

872

BCl₃⁺

Boron Trichloride cation

873

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

874

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

875

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

876

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

877

CF₂Cl

difluorochloromethyl radical

878

SiF₃

Silicon trifluoride radical

²A₁

C_3v

879

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

880

CFCl₂

dichlorofluoromethyl radical

881

CBr₃

tribromomethyl radical

882

ClO₂F

Chloryl fluoride

¹A^'

C_s

883

ClOOCl

Dichlorine dioxide

¹A

C₂

884

SSCl₂

Thiothionyl chloride

885

NF₃

Nitrogen trifluoride

¹A₁

C_3v

886

NCl₃

nitrogen trichloride

¹A₁

C_3v

887

SbF₃

Antimony Trifluoride

888

AsCl₃

Arsenous trichloride

¹A₁

C_3v

889

SbCl₃

Antimony Trichloride

890

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

891

NI₃

Nitrogen triiodide

892

PI₃

Phosphorus triiodide

893

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

894

ClF₃

Chlorine trifluoride

¹A₁

C_2v

895

IF₃

iodone trifluoride

896

HClO₃

Chloric Acid

¹A^'

C_s

897

HClO₃

Chloric Acid

¹A

C₁

898

CHF₃

Methane, trifluoro-

¹A₁

C_3v

899

SiHF₃

trifluorosilane

900

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

901

CHFClBr

fluorochlorobromomethane

¹A

C₁

902

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

903

CHF₂I

difluoroiodomethane

904

CHBr₂F

dibromofluoromethane

905

CHFClI

fluorochloroiodomethane

906

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

907

AsF₃H⁺

Arsenic trifluoride, protonated

908

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

909

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

910

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

911

CHBrCHBr

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

912

CHBrCHBr

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

913

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

914

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

915

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

916

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

917

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

918

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

919

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

920

CH₂BrCH₂Cl

1-bromo-2-chloroethane

921

CH₂BrCH₂Cl

1-bromo-2-chloroethane

922

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

923

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

924

CH₂CHCH₂F

Allyl Fluoride

925

CH₂CHCH₂F

Allyl Fluoride

926

CH₃CHCHF

trans-1-Fluoro-1-propene

927

CH₂FCH₂OH

2-fluoroethanol

928

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

929

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

930

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

931

CH₂FCH₂CH₃

1-Fluoropropane

932

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

933

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

934

B₅H₉

pentaborane9

935

C₅H₄

pentatetraene

936

C₅H₆

Propellane

¹A₁

D_3h

937

C₅H₈

Bicyclo[1.1.1]pentane

938

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

939

CH₂N₄

1H-Tetrazole

¹A^'

C_s

940

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

941

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

942

C₄H₄N

pyrrolide radical

²A₂

C_2v

943

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

944

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

945

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

946

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

947

C₄H₅N

Pyrrole

¹A₁

C_2v

948

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

949

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

950

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

951

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

952

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

953

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

954

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

955

B₂O₃

diboron trioxide

956

B₂O₃

diboron trioxide

957

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

958

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

959

HSO₄^-

bisulfate anion

¹A^'

C_s

960

CHOOCHO

diformyl ether

961

C₃H₃NO

Isoxazole

¹A^'

C_s

962

C₃H₃NO

Oxazole

¹A^'

C_s

963

C₃H₃NS

Thiazole

964

C₄H₄O

Furan

¹A₁

C₂

965

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

966

C₄H₄Se

selenophene

967

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

968

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

969

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

970

CH₂CHSCHCH₂

Divinyl sulfide

971

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

972

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

973

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

974

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

975

C₄H₁₀O

1-Butanol

¹A^'

C_s

976

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

977

C₄H₁₀O

Methyl propyl ether

¹A

C₁

978

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

979

C₄H₉SH

1-Butanethiol

980

BrONO₂

Bromine nitrate

¹A^'

C_s

981

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

982

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

983

TiF₄

Titanium tetrafluoride

¹A₁

T_d

984

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

985

GeF₄

Germanium tetrafluoride

¹A₁

T_d

986

CCl₄

Carbon tetrachloride

¹A₁

T_d

987

CBrCl₂F

bromodichlorofluoromethane

988

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

989

CBr₂ClF

dibromochlorofluoromethane

990

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

991

CCl₃I

trichloroiodomethane

992

CFBr₃

fluorotribromomethane

¹A₁

C_3v

993

CFClBrI

fluorochlorobromoiodomethane

994

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

995

CF₂I₂

difluorodiiodomethane

996

CBr₄

Carbon tetrabromide

¹A₁

T_d

997

CCl₂I₂

dichlorodiiodomethane

998

SiBr₄

Silicon tetrabromide

¹A₁

T_d

999

GeBr₄

Germanium tetrabromide

1000

CI₄

tetraiodomethane

1001

SiI₄

silicon tetraiodide

1002

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1003

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1004

SeF₄

Selenium tetrafluoride

1005

SCl₄

Sulfur tetrachloride

1006

CH₂ClCCCl

1,3-dichloropropyne

1007

CHCl₂CCH

3,3-dichloropropyne

1008

CHCl₂CHO

dichloroacetaldehyde

1009

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1010

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1011

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1012

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1013

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1014

CH₂FCH₂CH₂F

1,3-difluoropropane

1015

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1016

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1017

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1018

XeF₄

Xenon tetrafluoride

1019

C₂H₂N₂O

Furazan

1020

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1021

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1022

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1023

C₆H₆

Prismane

1024

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1025

C₆H₆

Benzene

¹A_1g

D_6h

1026

C₆H₆

Benzvalene

¹A₁

C_2v

1027

C₆H₆

Dewar Benzene

1028

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1029

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1030

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1031

C₆H₈

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

¹A^'

C_2h

1032

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1033

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1034

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1035

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1036

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1037

C₆H₁₂

hex-1-ene

¹A^'

C_s

1038

N₃P₃

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

1039

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1040

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1041

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1042

C₃H₂O₃

vinylene carbonate

1043

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1044

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1045

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1046

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1047

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1048

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1049

C₅H₆O

2H-Pyran

1050

C₅H₆O

Pentadienal

1051

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1052

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1053

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1054

C₅H₈O

Cyclopentanone

¹A

C₂

1055

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1056

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1057

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1058

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1059

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1060

C₄F₂

difluorobutadiyne

1061

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1062

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1063

C₂ClF₃

Ethene, chlorotrifluoro-

1064

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1065

CFClCClF

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

¹A_G

C_2h

1066

CFClCFCl

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

¹A₁

C_2v

1067

C₂Br₄

tetrabromoethene

1068

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1069

SiF₅^-

silicon pentafluoride anion

1070

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1071

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1072

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1073

IF₅

pentafluoroiodine

1074

CHFClCHClF

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

¹A_G

C_i

1075

CHFClCHFCl

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

¹A

C₂

1076

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1077

CHCl₂CHCl₂

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

1078

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1079

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1080

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1081

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1082

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1083

C₄H₈O₂

Butanoic acid

¹A

C₁

1084

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1085

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1086

CH(CN)₃

tricyanomethane

1087

HN=C=C(CN)₂

Dicyanoketenimine

1088

C₅H₄O₂

furfural

¹A^'

OCCO cis

1089

C₅H₄O₂

furfural

¹A^'

OCCO trans

1090

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1091

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1092

C₅H₈O₂

Acetylacetone

¹A

C₂

1093

C₇H₁₀

Norbornene

1094

C₆H₁₂O

Oxepane

1095

F₂CCCF₂

tetrafluoroallene

1096

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1097

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1098

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1099

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1100

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1101

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1102

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1103

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1104

C₈H₆

Calicene

¹A₁

C_2v

1105

C₈H₈

cubane

¹A_1G

O_h

1106

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1107

C₈H₁₆

cyclooctane

¹A₁

D_4d

1108

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1109

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1110

S₄N₄

Tetrasulfur tetranitride

1111

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1112

C₅H₉NO₂

Proline

¹A

C₁

1113

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1114

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1115

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1116

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1117

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1118

C₆H₄Cl₂

1,4-dichlorobenzene

1119

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1120

C₉H₂₀

Nonane

¹A₁

C_2v

1121

C(CN)₄

tetracyanomethane

¹A₁

T_d

1122

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1123

C₃F₆

hexafluoropropene

1124

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1125

C₈H₁₈O

1-Octanol

1126

C₁₀H₈

Azulene

¹A₁

C_2v

1127

C₁₀H₈

naphthalene

¹A_g

D_2h

1128

C₁₀H₁₀

bullvalene

1129

C₁₀H₂₂

Decane

¹A_G

C_2h

1130

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1131

C₁₂H₈

biphenylene

¹A_g

D_2h

1132

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1133

S₂F₁₀

disulphur decafluoride

1134

C₁₃H₁₀

Fluorene

1135

C₁₄H₁₄

Bibenzyl

¹A

C₂

1136

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1137

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1138

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1139

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1140

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	DF	Hydrofluoric acid-d	df
103	DCl	Hydrochloric acid-d	dcl
104	HI	Hydrogen iodide	hi
105	HI⁺	Hydrogen iodide cation	hi+
106	H₂F⁺	dihydrogen fluoride cation	h2f+
107	H₂I⁺	Iodonium	h2i+
108	Ne^-	Neon atom anion	ne-
109	Ar	Argon atom	ar
110	Ar^-	Argon atom anion	ar-
111	Ar⁺	Argon atom cation	ar+
112	Fe	Iron atom	fe
113	NeH⁺	neon hydrogen cation	neh+
114	Co	Cobalt atom	cobalt
115	Ni	Nickel atom	ni
116	Li₂	Lithium diatomic	li2
117	Li₂^-	lithium diatomic anion	li2-
118	NaLi^-	lithium sodium anion	lina-
119	NaLi⁺	lithium sodium cation	lina+
120	LiK	Lithium Potassium	lik
121	NaK	Sodium Potassium	nak
122	K₂	Potassium diatomic	k2
123	Cu₂	Copper diatomic	cu2
124	Be₂^-	Beryllium diatomic anion	be2-
125	Be₂⁺	Beryllium diatomic cation	be2+
126	Mg₂	Magnesium diatomic	mg2
127	Mg₂^-	magnesium diatomic anion	mg2-
128	Mg₂⁺	magnesium diatomic cation	mg2+
129	Ca₂	Calcium diatomic	ca2
130	B₂^-	Boron diatomic anion	b2-
131	Al₂	Aluminum diatomic	al2
132	Al₂^-	aluminum diatomic anion	al2-
133	Al₂⁺	aluminum diatomic cation	al2+
134	LiBH₄	Lithium borohydride	libh4
135	BC^-	boron monocarbide anion	bc-
136	BC⁺	boron monocarbide cation	bc+
137	C₂^-	carbon diatomic anion	c2-
138	SiC^-	silicon monocarbide anion	sic-
139	SiC⁺	silicon monocarbide cation	sic+
140	Si₂	Silicon diatomic	si2
141	Si₂^-	silcon diatomic anion	si2-
142	Si₂⁺	silcon diatomic cation	si2+
143	C₂H⁺	Ethynyl cation	c2h+
144	ZnCH₂	Zinc methylene	znch2
145	CCH₂	vinylidene	vinylidene
146	CuCH₃	monomethyl copper	cuch3
147	ZnCH₃	Zinc monomethyl	znch3
148	CH₃CH	methylmethylene	ch3ch
149	CH₂SiH₂	silaethylene	ch2sih2
150	C₂H₅⁺	Ethyl cation	c2h5+
151	CH₃SiH₃	methyl silane	ch3sih3
152	GeH₃CH₃	methyl germane	geh3ch3
153	C₂H₇⁺	Ethane, protonated	c2h7+
154	LiN⁺	Lithium Nitride cation	lin+
155	BeN^-	Beryllium mononitride anion	ben-
156	BN^-	boron nitride anion	bn-
157	AlN^-	aluminum mononitride anion	aln-
158	AlN⁺	aluminum mononitride cation	aln+
159	BN⁺	boron nitride cation	bn+
160	AlN	Aluminum nitride	aln
161	CN⁺	Cyano cation	cn+
162	CP	Carbon monophosphide	cp
163	CP^-	carbon monophosphide anion	cp-
164	CP⁺	carbon monophosphide cation	cp+
165	SiN	Silicon nitride	sin
166	SiN^-	silicon mononitride anion	sin-
167	SiN⁺	silicon mononitride cation	sin+
168	SiP^-	Silicon monophosphide anion	sip-
169	SiP⁺	Silicon monophosphide cation	sip+
170	TiN	Titanium mononitride	tin
171	PN^-	phosphorus nitride anion	pn-
172	PN⁺	phosphorus nitride cation	pn+
173	P₂^-	phosphorus diatomic anion	p2-
174	P₂⁺	phosphorus diatomic cation	p2+
175	AsN	Arsenic mononitride	asn
176	AsP	Arsenic monophosphide	asp
177	SbN	Antimony nitride	sbn
178	As₂	Arsenic diatomic	as2
179	HNB	hydrogen nitrogen boron	hnb
180	HNC	hydrogen isocyanide	hnc
181	HCN^-	Hydrogen cyanide anion	hcn-
182	HCP	Phosphaethyne	hcp
183	NNH	Dinitrogen monohydride	nnh
184	HPO	Hydrogen phosphorus oxide	hpo
185	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
186	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
187	H₂CN⁺	hydrocyanonium cation	h2cn+
188	HCNH⁺	N-protonated HCN	hcnh+
189	P₂H₄	Diphosphine	p2h4
190	CH₃PH₂	Methyl phosphine	ch3ph2
191	CH₃NH₃⁺	protonated methylamine	ch3nh3+
192	LiO^-	lithium oxide anion	lio-
193	LiO⁺	lithium oxide cation	lio+
194	NaO^-	sodium oxide anion	nao-
195	NaO⁺	sodium oxide cation	nao+
196	CuO	Copper Monoxide	cuo
197	BeO	beryllium oxide	beo
198	BeO^-	Beryllium monoxide anion	beo-
199	BeS	beryllium sulfide	bes
200	MgO	magnesium oxide	mgo
201	MgO^-	magnesium oxide anion	mgo-
202	MgO⁺	magnesium oxide cation	mgo+
203	MgS	magnesium sulfide	mgs
204	MgS^-	magnesium sulfide anion	mgs-
205	MgS⁺	magnesium sulfide cation	mgs+
206	ZnO	zinc monoxide	zno
207	ZnS	Zinc sulfide	zns
208	BeS^-	Beryllium monosulfide anion	bes-
209	BeS⁺	Beryllium monosulfide cation	bes+
210	BO^-	boron monoxide anion	bo-
211	AlO	Aluminum monoxide	alo
212	AlO^-	Aluminum monoxide anion	alo-
213	AlO⁺	aluminum monoxide cation	alo+
214	BS	boron sulfide	bs
215	BS^-	boron monosulfide anion	bs-
216	BS⁺	boron monosulfide cation	bs+
217	AlS	Aluminum sulfide	als
218	AlS^-	aluminum monosulfide anion	als-
219	AlS⁺	aluminum monosulfide cation	als+
220	BO⁺	boron monoxide cation	bo+
221	CS	carbon monosulfide	cs
222	CS^-	carbon monosulfide anion	cs-
223	CS⁺	carbon monosulfide cation	cs+
224	SiO^-	silicon monoxide anion	sio-
225	SiO⁺	silicon monoxide cation	sio+
226	SiS^-	silicon monosulfide anion	sis-
227	SiS⁺	silicon monosulfide cation	sis+
228	CSe^-	Carbon monoselenide anion	cse-
229	CSe⁺	Carbon monoselenide cation	cse+
230	NS⁺	nitrogen sulfide cation	ns+
231	PO^-	phosphorus monoxide anion	po-
232	PO⁺	phosphorus monoxide cation	po+
233	PS^-	phosphorus monosulfide anion	ps-
234	PS⁺	phosphorus monosulfide cation	ps+
235	AsO	Arsenic monoxide	aso
236	SO^-	sulfur monoxide anion	so-
237	S₂^-	sulfur diatomic anion	s2-
238	S₂⁺	sulfur diatomic cation	s2+
239	SeO^-	selenium monoxide anion	seo-
240	SeO⁺	selenium monoxide cation	seo+
241	SeS	Selenium monosulfide	ses
242	SeS^-	selenium monosulfide anion	ses-
243	SeS⁺	selenium monosulfide cation	ses+
244	Se₂^-	selenium diatomic anion	se2-
245	Se₂⁺	selenium diatomic cation	se2+
246	NaOH	sodium hydroxide	naoh
247	MgOH	magnesium hydroxide	mgoh
248	CaOH	Calcium monohydroxide	caoh
249	HCS	Thioformyl radical	hcs
250	HCS^-	Thioformyl anion	hcs-
251	HCS⁺	Thioformyl cation	hcs+
252	HNO^-	Nitrosyl hydride anion	hno-
253	HNS	Sulfur imide	hns
254	HO₂^-	Hydroperoxy anion	ho2-
255	HOCH	hydroxycarbene	hoch
256	CH₃O	Methoxy radical	ch3o
257	CH₃S	thiomethoxy	ch3s
258	NH₃O	Ammonia Oxide	nh3o
259	H₂POH	Phosphinous acid	h2poh
260	H₃PO	Phosphine oxide	h3po
261	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
262	CH₃SeH	Methane selenol	ch3seh
263	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
264	H₂ONH₃	Water Ammonia Dimer	h2onh3
265	LiCl^-	lithium chloride anion	licl-
266	LiCl⁺	lithium chloride cation	licl+
267	NaF^-	sodium fluoride anion	naf-
268	KF	Potassium Fluoride	kf
269	NaCl^-	sodium chloride anion	nacl-
270	NaCl⁺	sodium chloride cation	nacl+
271	KCl	Potassium Chloride	kcl
272	CuF	Copper monofluoride	cuf
273	LiBr^-	lithium bromide anion	libr-
274	LiBr⁺	lithium bromide cation	libr+
275	CuCl	Copper monochloride	cucl
276	NaBr	Sodium Bromide	nabr
277	NaBr^-	sodium bromide anion	nabr-
278	NaBr⁺	sodium bromide cation	nabr+
279	KBr	Potassium Bromide	kbr
280	KI	Potassium Iodide	ki
281	LiF^-	lithium fluoride anion	lif-
282	BeF	Beryllium monofluoride	bef
283	BeF^-	Beryllium monofluoride anion	bef-
284	BeF⁺	Beryllium monofluoride cation	bef+
285	BeCl	beryllium monochloride	becl
286	MgF	Magnesium monofluoride	mgf
287	MgF^-	magnesium fluoride anion	mgf-
288	CaF	Calcium monofluoride	caf
289	MgCl	magnesium monochloride	mgcl
290	MgCl^-	magnesium monochloride anion	mgcl-
291	MgCl⁺	magnesium monochloride cation	mgcl+
292	CaCl	calcium monochloride	cacl
293	ZnF^-	Zinc monofluoride anion	znf-
294	ZnF⁺	Zinc monofluoride cation	znf+
295	ZnCl	Zinc monochloride	zncl
296	BeCl^-	beryllium monochloride anion	becl-
297	BeCl⁺	beryllium monochloride cation	becl+
298	BF^-	Boron monofluoride anion	bf-
299	BF⁺	Boron monofluoride cation	bf+
300	AlF^-	Aluminum monofluoride anion	alf-
301	AlF⁺	Aluminum monofluoride cation	alf+
302	BCl	boron monochloride	bcl
303	BCl^-	boron monochloride anion	bcl-
304	BCl⁺	boron monochloride cation	bcl+
305	AlCl^-	aluminum monochloride anion	alcl-
306	AlCl⁺	aluminum monochloride cation	alcl+
307	BBr	Boron monobromide	bbr
308	CF^-	carbon monofluoride anion	cf-
309	CF⁺	carbon monofluoride cation	cf+
310	CCl	carbon monochloride	ccl
311	CCl^-	carbon monochloride anion	ccl-
312	CCl⁺	carbon monochloride cation	ccl+
313	SiCl^-	silicon monochloride anion	sicl-
314	SiCl⁺	silicon monochloride cation	sicl+
315	NF	nitrogen fluoride	nf
316	NF^-	nitrogen monofluorine anion	nf-
317	NF⁺	nitrogen monofluoirde cation	nf+
318	NCl^-	nitrogen monochloride anion	ncl-
319	NCl⁺	nitrogen monochloride cation	ncl+
320	PF	phosphorus monofluoride	pf
321	PF^-	phosphorus monofluoride anion	pf-
322	PF⁺	phosphorus monofluoride cation	pf+
323	PCl	phosphorus chloride	pcl
324	PCl^-	phosphorus monochloride anion	pcl-
325	PCl⁺	phosphorus monochloride cation	pcl+
326	SbF	Antimony monofluoride	sbf
327	SbCl	Antimony monochloride	sbcl
328	FO^-	flourine oxide anion	fo-
329	FO⁺	fluorine monoxide cation	fo+
330	ClO^-	chlorine monoxide anion	clo-
331	SF^-	sulfur monofluoride anion	sf-
332	SCl^-	sulfur monochloride anion	scl-
333	BrO^-	Bromine monoxide anion	bro-
334	ClF^-	clorine monofluoride anion	clf-
335	BrF^-	bromine fluoride anion	brf-
336	BrF⁺	bromine fluoride cation	brf+
337	BrCl^-	bromine chloride anion	brcl-
338	BrCl⁺	bromine chloride cation	brcl+
339	I₂	Iodine diatomic	i2
340	HCCl	Chloromethylene	hccl
341	CHBr	bromomethylene	chbr
342	DOCl	Hypochlorous acid-d	docl
343	FHF	Hydrogen difluoride	fhf
344	FHF^-	Hydrogen difluoride anion	fhf-
345	NH₂F	monofluoroamine	nh2f
346	H₂F₂	Hydrogen fluoride dimer	h2f2
347	CD₃Cl	methyl chloride d3	cd3cl
348	CH₃I	methyl iodide	ch3i
349	Ne₂	Neon diatomic	ne2
350	C₃⁺	carbon trimer cation	c3+
351	C₃H₃	Propargyl radical	propargyl
352	C₃H₃^-	Propargyl anion	c3h3-
353	C₃H₃⁺	cyclopropenyl cation	cpr+
354	C₃H₃⁺	Propargyl cation	c3h3+
355	C₃H₅⁺	Allyl cation	allyl+
356	Zn(CH₃)₂	dimethyl zinc	dmz
357	SiH₂(CH₃)₂	dimethylsilane	dms
358	CuCN	Copper cyanide	cucn
359	CN₂	3H-Diazirin-3-ylidene	cn2
360	N₃^-	azide anion	n3-
361	HCNN	diazomethyl radical	hcnn
362	CH₂N₂	diazirine	ch2n2
363	CH₂NN	diazomethane	ch2nn
364	CH₃CN⁺	Acetonitrile cation	ch3cn+
365	CH₃NC	methyl isocyanide	ch3nc
366	NHCHNH₂	aminomethanimine	cn2h4
367	C₂H₅N	Aziridine	c2h5n
368	CH₂CHNH₂	aminoethene	aminoethene
369	CH₂NCH₃	N-methylmethanimine	nmm
370	CH₃CHNH	ethanimine	ethanimine
371	NH₂BHNH₂	diaminoborane	nh2bhnh2
372	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
373	CH₃NHCH₃	Dimethylamine	ch3nhch3
374	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
375	CNO^-	fulminate	cno-
376	NCO^-	cyanate	nco-
377	SCN	thiocyanato radical	scn
378	SCN^-	thiocyanide anion	scn-
379	BO₂	Boron dioxide	bo2
380	BO₂^-	Boron dioxide anion	bo2-
381	BO₂⁺	Boron dioxide cation	bo2+
382	N₂O⁺	Nitrous oxide cation	n2o+
383	NNS	Nitrogen sulfide	nns
384	PPO	Phosphorus oxide phosphide	ppo
385	CO₂^-	Carbon dioxide anion	co2-
386	OCS⁺	Carbonyl sulfide cation	cos+
387	SiO₂	silicon dioxide	sio2
388	CS₂⁺	Carbon disulfide cation	cs2+
389	GeS₂	Germanium disulfide	ges2
390	NO₂^-	Nitrogen dioxide anion	no2-
391	PO₂	Phosphorus dioxide	po2
392	PO₂^-	Phosphorus dioxide anion	po2-
393	PO₂⁺	Phosphorus dioxide cation	po2+
394	O₃^-	Ozone anion	o3-
395	O₃⁺	Ozone cation	o3+
396	SO₂^-	Sulfur dioxide anion	so2-
397	SO₂⁺	Sulfur dioxide cation	so2+
398	CS₂H⁺	Carbon disulfide, protonated	cs2h+
399	HNCO	Isocyanic acid	hnco
400	HOCN	cyanic acid	hocn
401	HCO₂^-	formate anion	hco2-
402	HNNO	nitrosoazane	hnno
403	HOCO⁺	Hydrocarboxyl cation	hoco+
404	HNO₂	Nitrous acid	hno2
405	HNO₂⁺	nitrous acid cation	hno2+
406	CH₂CO⁺	Ketene cation	ch2co+
407	HCCOH	ethynol	hccoh
408	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
409	CH₂O₂	Dioxirane	diox
410	H₂O₃	Hydrogen trioxide	h2o3
411	NaOCH₃	Sodium methoxide	naoch3
412	CH₂CHO	Vinyloxy radical	ch2cho
413	CH₃CO	Acetyl radical	ch3co
414	CH₃CO^-	Acetyl anion	ch3co-
415	CH₃CO⁺	acetyl cation	ch3co+
416	CH₂OOH	CH2OOH radical	ch2ooh
417	CH₃OO	methylperoxy radical	ch3oo
418	CH₃OO^-	methylperoxy anion	ch3oo-
419	CH₃OO⁺	methylperoxy cation	ch3oo+
420	CH₂CHOH	ethenol	ch2choh
421	H₂CONH₂⁺	protonated formamide	h2conh2+
422	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
423	CH₂(OH)₂	methanediol	ch2o2h2
424	CH₃OOH	Methyl peroxide	ch3ooh
425	H₂OH₂CO	water formaldehyde dimer	h2oh2co
426	CH₃OHH₂O	methanol water dimer	ch3ohh2o
427	H₂OCH₃OH	water methanol dimer	h2och3oh
428	ZnF₂	Zinc difluoride	znf2
429	FCN	Cyanogen fluoride	fcn
430	ClCN	chlorocyanogen	clcn
431	BeF₂	Beryllium fluoride	bef2
432	MgF₂	Magnesium fluoride	mgf2
433	BeCl₂	Beryllium chloride	becl2
434	MgCl₂	Magnesium dichloride	mgcl2
435	CaCl₂	Calcium Chloride	cacl2
436	ZnCl₂	Zinc dichloride	zncl2
437	CaF₂	Calcium difluoride	caf2
438	BrNO	Nitrosyl bromide	brno
439	CF₂^-	Difluoromethylene anion	cf2-
440	CF₂⁺	Difluoromethylene cation	cf2+
441	CCl₂	dichloromethylene	ccl2
442	CCl₂^-	dichloromethylene anion	ccl2-
443	CCl₂⁺	dichloromethylene cation	ccl2+
444	SiCl₂	Dichlorosilylene	sicl2
445	GeF₂	Germanium difluoride	gef2
446	FOO	Dioxygen monofluoride radical	foo
447	ClOO	chloroperoxy radical	cloo
448	ClOO⁺	chloroperoxy cation	cloo+
449	OClO⁺	Chlorine dioxide cation	oclo+
450	ClS₂	Sulfur chloride	cls2
451	NF₂	Difluoroamino radical	nf2
452	NF₂⁺	Difluoroamino cation	nf2+
453	F₂O	Difluorine monoxide	f2o
454	SF₂⁺	sulfur difluoride cation	sf2+
455	Cl₂O	Dichlorine monoxide	cl2o
456	SCl₂	Sulfur dichloride	scl2
457	BrOCl	Bromine hypochlorite	brocl
458	BrOBr	Bromine oxide	brobr
459	F₃^-	trifluoride anion	f3-
460	Cl₃^-	trichloride anion	cl3-
461	HCCF⁺	fluoroacetylene cation	hccf+
462	HFCO	formyl fluoride	hfco
463	COHCl	Formyl chloride	cohcl
464	COHBr	Formyl bromide	cohbr
465	BHF₂	Difluoroborane	bhf2
466	BHCl₂	Borane, dichloro-	bhcl2
467	HOClO	Chlorous acid	hoclo
468	CH₂FCl	fluorochloromethane	ch2fcl
469	CH₂BrI	bromoiodomethane	ch2bri
470	CH₂CHF⁺	fluoroethene cation	ch2chf+
471	C₂H₃Cl	Ethene, chloro-	ch2chcl
472	C₂H₃Br	vinyl bromide	c2h3br
473	CH₃OCl	methyl hypochlorite	ch3ocl
474	C₂H₅F	fluoroethane	c2h5f
475	CH₃CH₂Cl	Ethyl chloride	c2h5cl
476	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
477	KrF₂	Krypton difluoride	krf2
478	C₄⁺	Carbon tetramer cation	c4+
479	C₂H₃CCH	1-Buten-3-yne	c2h3cch
480	C₄H₄	cyclobutadiene	cbd
481	H₂CCCCH₂	Butatriene	h2cccch2
482	C₄H₆	Cyclobutene	c822355
483	C₄H₆	Methylenecyclopropane	c6142730
484	CH₂CCHCH₃	1,2-Butadiene	butad12
485	CH₂CHCHCH₂	1,3-Butadiene	c106990
486	CH₃CCCH₃	2-Butyne	c503173
487	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
488	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
489	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
490	B(CH₃)₃	trimethylborane	bme3
491	Al(CH₃)₃	trimethyl aluminum	tma
492	C(CH₃)₃	Tert-butyl radical	tbutyl
493	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
494	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
495	CH₃CH(CH₃)CH₃	Isobutane	isobutane
496	SiH(CH₃)₃	trimethylsilane	trimsi
497	C₂N₂⁺	Cyanogen cation	c2n2+
498	P₄	Phosphorus tetramer	p4
499	HCCCN	Cyanoacetylene	hcccn
500	C₃H₃N	acrylonitrile	ch2chcn

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

Hydrofluoric acid-d

103

DCl

Hydrochloric acid-d

dcl

104

Hydrogen iodide

105

HI⁺

Hydrogen iodide cation

hi+

106

H₂F⁺

dihydrogen fluoride cation

h2f+

107

H₂I⁺

Iodonium

h2i+

108

Ne^-

Neon atom anion

ne-

109

Argon atom

110

Ar^-

Argon atom anion

ar-

111

Ar⁺

Argon atom cation

ar+

112

Iron atom

113

NeH⁺

neon hydrogen cation

neh+

114

Cobalt atom

cobalt

115

Nickel atom

116

Li₂

Lithium diatomic

li2

117

Li₂^-

lithium diatomic anion

li2-

118

NaLi^-

lithium sodium anion

lina-

119

NaLi⁺

lithium sodium cation

lina+

120

LiK

Lithium Potassium

lik

121

NaK

Sodium Potassium

nak

122

K₂

Potassium diatomic

123

Cu₂

Copper diatomic

cu2

124

Be₂^-

Beryllium diatomic anion

be2-

125

Be₂⁺

Beryllium diatomic cation

be2+

126

Mg₂

Magnesium diatomic

mg2

127

Mg₂^-

magnesium diatomic anion

mg2-

128

Mg₂⁺

magnesium diatomic cation

mg2+

129

Ca₂

Calcium diatomic

ca2

130

B₂^-

Boron diatomic anion

b2-

131

Al₂

Aluminum diatomic

al2

132

Al₂^-

aluminum diatomic anion

al2-

133

Al₂⁺

aluminum diatomic cation

al2+

134

LiBH₄

Lithium borohydride

libh4

135

BC^-

boron monocarbide anion

bc-

136

BC⁺

boron monocarbide cation

bc+

137

C₂^-

carbon diatomic anion

c2-

138

SiC^-

silicon monocarbide anion

sic-

139

SiC⁺

silicon monocarbide cation

sic+

140

Si₂

Silicon diatomic

si2

141

Si₂^-

silcon diatomic anion

si2-

142

Si₂⁺

silcon diatomic cation

si2+

143

C₂H⁺

Ethynyl cation

c2h+

144

ZnCH₂

Zinc methylene

znch2

145

CCH₂

vinylidene

146

CuCH₃

monomethyl copper

cuch3

147

ZnCH₃

Zinc monomethyl

znch3

148

CH₃CH

methylmethylene

ch3ch

149

CH₂SiH₂

silaethylene

ch2sih2

150

C₂H₅⁺

Ethyl cation

c2h5+

151

CH₃SiH₃

methyl silane

ch3sih3

152

GeH₃CH₃

methyl germane

geh3ch3

153

C₂H₇⁺

Ethane, protonated

c2h7+

154

LiN⁺

Lithium Nitride cation

lin+

155

BeN^-

Beryllium mononitride anion

ben-

156

BN^-

boron nitride anion

bn-

157

AlN^-

aluminum mononitride anion

aln-

158

AlN⁺

aluminum mononitride cation

aln+

159

BN⁺

boron nitride cation

bn+

160

AlN

Aluminum nitride

aln

161

CN⁺

Cyano cation

cn+

162

Carbon monophosphide

163

CP^-

carbon monophosphide anion

cp-

164

CP⁺

carbon monophosphide cation

cp+

165

SiN

Silicon nitride

sin

166

SiN^-

silicon mononitride anion

sin-

167

SiN⁺

silicon mononitride cation

sin+

168

SiP^-

Silicon monophosphide anion

sip-

169

SiP⁺

Silicon monophosphide cation

sip+

170

TiN

Titanium mononitride

tin

171

PN^-

phosphorus nitride anion

pn-

172

PN⁺

phosphorus nitride cation

pn+

173

P₂^-

phosphorus diatomic anion

p2-

174

P₂⁺

phosphorus diatomic cation

p2+

175

AsN

Arsenic mononitride

asn

176

AsP

Arsenic monophosphide

asp

177

SbN

Antimony nitride

sbn

178

As₂

Arsenic diatomic

as2

179

HNB

hydrogen nitrogen boron

hnb

180

HNC

hydrogen isocyanide

hnc

181

HCN^-

Hydrogen cyanide anion

hcn-

182

HCP

Phosphaethyne

hcp

183

NNH

Dinitrogen monohydride

nnh

184

HPO

Hydrogen phosphorus oxide

hpo

185

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

186

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

187

H₂CN⁺

hydrocyanonium cation

h2cn+

188

HCNH⁺

N-protonated HCN

hcnh+

189

P₂H₄

Diphosphine

p2h4

190

CH₃PH₂

Methyl phosphine

ch3ph2

191

CH₃NH₃⁺

protonated methylamine

ch3nh3+

192

LiO^-

lithium oxide anion

lio-

193

LiO⁺

lithium oxide cation

lio+

194

NaO^-

sodium oxide anion

nao-

195

NaO⁺

sodium oxide cation

nao+

196

CuO

Copper Monoxide

cuo

197

BeO

beryllium oxide

beo

198

BeO^-

Beryllium monoxide anion

beo-

199

BeS

beryllium sulfide

bes

200

MgO

magnesium oxide

mgo

201

MgO^-

magnesium oxide anion

mgo-

202

MgO⁺

magnesium oxide cation

mgo+

203

MgS

magnesium sulfide

mgs

204

MgS^-

magnesium sulfide anion

mgs-

205

MgS⁺

magnesium sulfide cation

mgs+

206

ZnO

zinc monoxide

zno

207

ZnS

Zinc sulfide

zns

208

BeS^-

Beryllium monosulfide anion

bes-

209

BeS⁺

Beryllium monosulfide cation

bes+

210

BO^-

boron monoxide anion

bo-

211

AlO

Aluminum monoxide

alo

212

AlO^-

Aluminum monoxide anion

alo-

213

AlO⁺

aluminum monoxide cation

alo+

214

boron sulfide

215

BS^-

boron monosulfide anion

bs-

216

BS⁺

boron monosulfide cation

bs+

217

AlS

Aluminum sulfide

als

218

AlS^-

aluminum monosulfide anion

als-

219

AlS⁺

aluminum monosulfide cation

als+

220

BO⁺

boron monoxide cation

bo+

221

carbon monosulfide

222

CS^-

carbon monosulfide anion

cs-

223

CS⁺

carbon monosulfide cation

cs+

224

SiO^-

silicon monoxide anion

sio-

225

SiO⁺

silicon monoxide cation

sio+

226

SiS^-

silicon monosulfide anion

sis-

227

SiS⁺

silicon monosulfide cation

sis+

228

CSe^-

Carbon monoselenide anion

cse-

229

CSe⁺

Carbon monoselenide cation

cse+

230

NS⁺

nitrogen sulfide cation

ns+

231

PO^-

phosphorus monoxide anion

po-

232

PO⁺

phosphorus monoxide cation

po+

233

PS^-

phosphorus monosulfide anion

ps-

234

PS⁺

phosphorus monosulfide cation

ps+

235

AsO

Arsenic monoxide

aso

236

SO^-

sulfur monoxide anion

so-

237

S₂^-

sulfur diatomic anion

s2-

238

S₂⁺

sulfur diatomic cation

s2+

239

SeO^-

selenium monoxide anion

seo-

240

SeO⁺

selenium monoxide cation

seo+

241

SeS

Selenium monosulfide

ses

242

SeS^-

selenium monosulfide anion

ses-

243

SeS⁺

selenium monosulfide cation

ses+

244

Se₂^-

selenium diatomic anion

se2-

245

Se₂⁺

selenium diatomic cation

se2+

246

NaOH

sodium hydroxide

naoh

247

MgOH

magnesium hydroxide

mgoh

248

CaOH

Calcium monohydroxide

caoh

249

HCS

Thioformyl radical

hcs

250

HCS^-

Thioformyl anion

hcs-

251

HCS⁺

Thioformyl cation

hcs+

252

HNO^-

Nitrosyl hydride anion

hno-

253

HNS

Sulfur imide

hns

254

HO₂^-

Hydroperoxy anion

ho2-

255

HOCH

hydroxycarbene

hoch

256

CH₃O

Methoxy radical

ch3o

257

CH₃S

thiomethoxy

ch3s

258

NH₃O

Ammonia Oxide

nh3o

259

H₂POH

Phosphinous acid

h2poh

260

H₃PO

Phosphine oxide

h3po

261

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

262

CH₃SeH

Methane selenol

ch3seh

263

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

264

H₂ONH₃

Water Ammonia Dimer

h2onh3

265

LiCl^-

lithium chloride anion

licl-

266

LiCl⁺

lithium chloride cation

licl+

267

NaF^-

sodium fluoride anion

naf-

268

Potassium Fluoride

269

NaCl^-

sodium chloride anion

nacl-

270

NaCl⁺

sodium chloride cation

nacl+

271

KCl

Potassium Chloride

kcl

272

CuF

Copper monofluoride

cuf

273

LiBr^-

lithium bromide anion

libr-

274

LiBr⁺

lithium bromide cation

libr+

275

CuCl

Copper monochloride

cucl

276

NaBr

Sodium Bromide

nabr

277

NaBr^-

sodium bromide anion

nabr-

278

NaBr⁺

sodium bromide cation

nabr+

279

KBr

Potassium Bromide

kbr

280

Potassium Iodide

281

LiF^-

lithium fluoride anion

lif-

282

BeF

Beryllium monofluoride

bef

283

BeF^-

Beryllium monofluoride anion

bef-

284

BeF⁺

Beryllium monofluoride cation

bef+

285

BeCl

beryllium monochloride

becl

286

MgF

Magnesium monofluoride

mgf

287

MgF^-

magnesium fluoride anion

mgf-

288

CaF

Calcium monofluoride

caf

289

MgCl

magnesium monochloride

mgcl

290

MgCl^-

magnesium monochloride anion

mgcl-

291

MgCl⁺

magnesium monochloride cation

mgcl+

292

CaCl

calcium monochloride

cacl

293

ZnF^-

Zinc monofluoride anion

znf-

294

ZnF⁺

Zinc monofluoride cation

znf+

295

ZnCl

Zinc monochloride

zncl

296

BeCl^-

beryllium monochloride anion

becl-

297

BeCl⁺

beryllium monochloride cation

becl+

298

BF^-

Boron monofluoride anion

bf-

299

BF⁺

Boron monofluoride cation

bf+

300

AlF^-

Aluminum monofluoride anion

alf-

301

AlF⁺

Aluminum monofluoride cation

alf+

302

BCl

boron monochloride

bcl

303

BCl^-

boron monochloride anion

bcl-

304

BCl⁺

boron monochloride cation

bcl+

305

AlCl^-

aluminum monochloride anion

alcl-

306

AlCl⁺

aluminum monochloride cation

alcl+

307

BBr

Boron monobromide

bbr

308

CF^-

carbon monofluoride anion

cf-

309

CF⁺

carbon monofluoride cation

cf+

310

CCl

carbon monochloride

ccl

311

CCl^-

carbon monochloride anion

ccl-

312

CCl⁺

carbon monochloride cation

ccl+

313

SiCl^-

silicon monochloride anion

sicl-

314

SiCl⁺

silicon monochloride cation

sicl+

315

nitrogen fluoride

316

NF^-

nitrogen monofluorine anion

nf-

317

NF⁺

nitrogen monofluoirde cation

nf+

318

NCl^-

nitrogen monochloride anion

ncl-

319

NCl⁺

nitrogen monochloride cation

ncl+

320

phosphorus monofluoride

321

PF^-

phosphorus monofluoride anion

pf-

322

PF⁺

phosphorus monofluoride cation

pf+

323

PCl

phosphorus chloride

pcl

324

PCl^-

phosphorus monochloride anion

pcl-

325

PCl⁺

phosphorus monochloride cation

pcl+

326

SbF

Antimony monofluoride

sbf

327

SbCl

Antimony monochloride

sbcl

328

FO^-

flourine oxide anion

fo-

329

FO⁺

fluorine monoxide cation

fo+

330

ClO^-

chlorine monoxide anion

clo-

331

SF^-

sulfur monofluoride anion

sf-

332

SCl^-

sulfur monochloride anion

scl-

333

BrO^-

Bromine monoxide anion

bro-

334

ClF^-

clorine monofluoride anion

clf-

335

BrF^-

bromine fluoride anion

brf-

336

BrF⁺

bromine fluoride cation

brf+

337

BrCl^-

bromine chloride anion

brcl-

338

BrCl⁺

bromine chloride cation

brcl+

339

I₂

Iodine diatomic

340

HCCl

Chloromethylene

hccl

341

CHBr

bromomethylene

chbr

342

DOCl

Hypochlorous acid-d

docl

343

FHF

Hydrogen difluoride

fhf

344

FHF^-

Hydrogen difluoride anion

fhf-

345

NH₂F

monofluoroamine

nh2f

346

H₂F₂

Hydrogen fluoride dimer

h2f2

347

CD₃Cl

methyl chloride d3

cd3cl

348

CH₃I

methyl iodide

ch3i

349

Ne₂

Neon diatomic

ne2

350

C₃⁺

carbon trimer cation

c3+

351

C₃H₃

Propargyl radical

propargyl

352

C₃H₃^-

Propargyl anion

c3h3-

353

C₃H₃⁺

cyclopropenyl cation

cpr+

354

C₃H₃⁺

Propargyl cation

c3h3+

355

C₃H₅⁺

Allyl cation

allyl+

356

Zn(CH₃)₂

dimethyl zinc

dmz

357

SiH₂(CH₃)₂

dimethylsilane

dms

358

CuCN

Copper cyanide

cucn

359

CN₂

3H-Diazirin-3-ylidene

cn2

360

N₃^-

azide anion

n3-

361

HCNN

diazomethyl radical

hcnn

362

CH₂N₂

diazirine

ch2n2

363

CH₂NN

diazomethane

ch2nn

364

CH₃CN⁺

Acetonitrile cation

ch3cn+

365

CH₃NC

methyl isocyanide

ch3nc

366

NHCHNH₂

aminomethanimine

cn2h4

367

C₂H₅N

Aziridine

c2h5n

368

CH₂CHNH₂

aminoethene

369

CH₂NCH₃

N-methylmethanimine

nmm

370

CH₃CHNH

ethanimine

371

NH₂BHNH₂

diaminoborane

nh2bhnh2

372

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

373

CH₃NHCH₃

Dimethylamine

ch3nhch3

374

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

375

CNO^-

fulminate

cno-

376

NCO^-

cyanate

nco-

377

SCN

thiocyanato radical

scn

378

SCN^-

thiocyanide anion

scn-

379

BO₂

Boron dioxide

bo2

380

BO₂^-

Boron dioxide anion

bo2-

381

BO₂⁺

Boron dioxide cation

bo2+

382

N₂O⁺

Nitrous oxide cation

n2o+

383

NNS

Nitrogen sulfide

nns

384

PPO

Phosphorus oxide phosphide

ppo

385

CO₂^-

Carbon dioxide anion

co2-

386

OCS⁺

Carbonyl sulfide cation

cos+

387

SiO₂

silicon dioxide

sio2

388

CS₂⁺

Carbon disulfide cation

cs2+

389

GeS₂

Germanium disulfide

ges2

390

NO₂^-

Nitrogen dioxide anion

no2-

391

PO₂

Phosphorus dioxide

po2

392

PO₂^-

Phosphorus dioxide anion

po2-

393

PO₂⁺

Phosphorus dioxide cation

po2+

394

O₃^-

Ozone anion

o3-

395

O₃⁺

Ozone cation

o3+

396

SO₂^-

Sulfur dioxide anion

so2-

397

SO₂⁺

Sulfur dioxide cation

so2+

398

CS₂H⁺

Carbon disulfide, protonated

cs2h+

399

HNCO

Isocyanic acid

hnco

400

HOCN

cyanic acid

hocn

401

HCO₂^-

formate anion

hco2-

402

HNNO

nitrosoazane

hnno

403

HOCO⁺

Hydrocarboxyl cation

hoco+

404

HNO₂

Nitrous acid

hno2

405

HNO₂⁺

nitrous acid cation

hno2+

406

CH₂CO⁺

Ketene cation

ch2co+

407

HCCOH

ethynol

hccoh

408

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

409

CH₂O₂

Dioxirane

diox

410

H₂O₃

Hydrogen trioxide

h2o3

411

NaOCH₃

Sodium methoxide

naoch3

412

CH₂CHO

Vinyloxy radical

ch2cho

413

CH₃CO

Acetyl radical

ch3co

414

CH₃CO^-

Acetyl anion

ch3co-

415

CH₃CO⁺

acetyl cation

ch3co+

416

CH₂OOH

CH2OOH radical

ch2ooh

417

CH₃OO

methylperoxy radical

ch3oo

418

CH₃OO^-

methylperoxy anion

ch3oo-

419

CH₃OO⁺

methylperoxy cation

ch3oo+

420

CH₂CHOH

ethenol

ch2choh

421

H₂CONH₂⁺

protonated formamide

h2conh2+

422

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

423

CH₂(OH)₂

methanediol

ch2o2h2

424

CH₃OOH

Methyl peroxide

ch3ooh

425

H₂OH₂CO

water formaldehyde dimer

h2oh2co

426

CH₃OHH₂O

methanol water dimer

ch3ohh2o

427

H₂OCH₃OH

water methanol dimer

h2och3oh

428

ZnF₂

Zinc difluoride

znf2

429

FCN

Cyanogen fluoride

fcn

430

ClCN

chlorocyanogen

clcn

431

BeF₂

Beryllium fluoride

bef2

432

MgF₂

Magnesium fluoride

mgf2

433

BeCl₂

Beryllium chloride

becl2

434

MgCl₂

Magnesium dichloride

mgcl2

435

CaCl₂

Calcium Chloride

cacl2

436

ZnCl₂

Zinc dichloride

zncl2

437

CaF₂

Calcium difluoride

caf2

438

BrNO

Nitrosyl bromide

brno

439

CF₂^-

Difluoromethylene anion

cf2-

440

CF₂⁺

Difluoromethylene cation

cf2+

441

CCl₂

dichloromethylene

ccl2

442

CCl₂^-

dichloromethylene anion

ccl2-

443

CCl₂⁺

dichloromethylene cation

ccl2+

444

SiCl₂

Dichlorosilylene

sicl2

445

GeF₂

Germanium difluoride

gef2

446

FOO

Dioxygen monofluoride radical

foo

447

ClOO

chloroperoxy radical

cloo

448

ClOO⁺

chloroperoxy cation

cloo+

449

OClO⁺

Chlorine dioxide cation

oclo+

450

ClS₂

Sulfur chloride

cls2

451

NF₂

Difluoroamino radical

nf2

452

NF₂⁺

Difluoroamino cation

nf2+

453

F₂O

Difluorine monoxide

f2o

454

SF₂⁺

sulfur difluoride cation

sf2+

455

Cl₂O

Dichlorine monoxide

cl2o

456

SCl₂

Sulfur dichloride

scl2

457

BrOCl

Bromine hypochlorite

brocl

458

BrOBr

Bromine oxide

brobr

459

F₃^-

trifluoride anion

f3-

460

Cl₃^-

trichloride anion

cl3-

461

HCCF⁺

fluoroacetylene cation

hccf+

462

HFCO

formyl fluoride

hfco

463

COHCl

Formyl chloride

cohcl

464

COHBr

Formyl bromide

cohbr

465

BHF₂

Difluoroborane

bhf2

466

BHCl₂

Borane, dichloro-

bhcl2

467

HOClO

Chlorous acid

hoclo

468

CH₂FCl

fluorochloromethane

ch2fcl

469

CH₂BrI

bromoiodomethane

ch2bri

470

CH₂CHF⁺

fluoroethene cation

ch2chf+

471

C₂H₃Cl

Ethene, chloro-

ch2chcl

472

C₂H₃Br

vinyl bromide

c2h3br

473

CH₃OCl

methyl hypochlorite

ch3ocl

474

C₂H₅F

fluoroethane

c2h5f

475

CH₃CH₂Cl

Ethyl chloride

c2h5cl

476

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

477

KrF₂

Krypton difluoride

krf2

478

C₄⁺

Carbon tetramer cation

c4+

479

C₂H₃CCH

1-Buten-3-yne

c2h3cch

480

C₄H₄

cyclobutadiene

cbd

481

H₂CCCCH₂

Butatriene

h2cccch2

482

C₄H₆

Cyclobutene

c822355

483

C₄H₆

Methylenecyclopropane

c6142730

484

CH₂CCHCH₃

1,2-Butadiene

butad12

485

CH₂CHCHCH₂

1,3-Butadiene

c106990

486

CH₃CCCH₃

2-Butyne

c503173

487

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

488

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

489

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

490

B(CH₃)₃

trimethylborane

bme3

491

Al(CH₃)₃

trimethyl aluminum

tma

492

C(CH₃)₃

Tert-butyl radical

tbutyl

493

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

494

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

495

CH₃CH(CH₃)CH₃

Isobutane

isobutane

496

SiH(CH₃)₃

trimethylsilane

trimsi

497

C₂N₂⁺

Cyanogen cation

c2n2+

498

P₄

Phosphorus tetramer

499

HCCCN

Cyanoacetylene

hcccn

500

C₃H₃N

acrylonitrile

ch2chcn

501

CH₅N₃

Guanidine

guanidine

502

CH₆N₃⁺

guanidinium

ch6n3+

503

C₃H₇N

Cyclopropylamine

cpram

504

C₃H₇N

Azetidine

azet

505

C₂H₈N₂

Ethylenediamine

ethdiam

506

CH₃NHNHCH₃

dimethyl hydrazine

dmh

507

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

508

N(CH₃)₃

Trimethylamine

trimeam

509

As(CH₃)₃

trimethyl arsine

tmas

510

Li₂O₂

dilithium dioxide

li2o2

511

B₂O₂

Diboron dioxide

b2o2

512

CO₃^--

carbonate

co3--

513

NO₃

Nitrogen trioxide

no3

514

NO₃⁺

nitrogen trioxide cation

no3+

515

SO₃^-

Sulfur trioxide anion

so3-

516

SO₃⁺

Sulfur trioxide cation

so3+

517

SeO₃

selenium trioxide

seo3

518

HCO₃^-

bicarbonate anion

hco3-

519

C₂H₂CO

cyclopropenone

c2h2co

520

HCCCHO

2-propynal

hcccho

521

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

522

H₂CO₃

Carbonic acid

h2co3

523

H₂CS₃

thiocarbonic acid

h2cs3

524

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

525

CH₃COO^-

acetate anion

ch3coo-

526

CH₃ONO

Methyl nitrite

ch3ono

527

H₃BO₃

Boric acid

h3bo3

528

H₃CO₃⁺

carbonic acid, protonated

h3co3+

529

C₃H₄O

2-Propyn-1-ol

c107197

530

C₃H₄O

allenol

c9000071

531

C₃H₄O

Cyclopropanone

cpone

532

C₃H₄O

Methylketene

c6004440

533

NH₂CONH₂⁺

Urea cation

urea+

534

NH₂CSNH₂

Thiourea

thiourea

535

C₂H₄O₂

1,3-dioxetane

c2h4o2

536

CH₃COOH

Acetic acid

ch3cooh

537

CH₃OCHO

methyl formate

ch3ocho

538

CHOCH₂OH

hydroxy acetaldehyde

haa

539

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

540

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

541

HCOOHH₂O

Formic acid water dimer

hcoohh2o

542

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

543

CH₃CONH₂

Acetamide

acetamide

544

C₃H₆O

Propylene oxide

prox

545

C₃H₆S

Thietane

thietane

546

C₃H₆S

Thiirane, methyl-

methiirane

547

CH₃CSCH₃

Thioacetone

ch3csch3

548

C₂H₆O₂

1,2-Ethanediol

ethdiol

549

CH₃OOCH₃

dimethylperoxide

dmp

550

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

551

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

552

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

553

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

554

C₃H₇SH

1-Propanethiol

prsh

555

CH₃CHSHCH₃

2-Propanethiol

isoprsh

556

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

557

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

558

Na₂F₂

Sodium Fluoride Dimer

na2f2

559

Na₂Cl₂

Disodium dichloride

na2cl2

560

C₂F₂

difluoroacetylene

c2f2

561

C₂Cl₂

dichloroacetylene

c2cl2

562

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

563

ClNO₂

Nitryl chloride

clno2

564

BrONO

Bromine nitrite

brono

565

N₂F₂

(Z)-Difluorodiazene

n2f2_z

566

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

567

COFCl

Carbonic chloride fluoride

cofcl

568

CCl₂O

Phosgene

cl2co

569

Cl₂CS

Thiophosgene

cl2cs

570

COBr₂

Carbonic dibromide

cobr2

571

BF₃

Borane, trifluoro-

bf3

572

BF₃^-

Borane, trifluoro- anion

bf3-

573

AlF₃

Aluminum trifluoride

alf3

574

AlF₂Cl

Aluminum chloride difluoride

alclf2

575

AlFCl₂

Aluminum dichloride fluoride

alcl2f

576

AlCl₃

Aluminum trichloride

alcl3

577

BBr₃

Boron tribromide

bbr3

578

AlBr₃

Aluminum Bromide

albr3

579

ClO₃

Chlorine trioxide

clo3

580

ClO₃^-

chlorate anion

clo3-

581

BrO₃^-

Bromate anion

bro3-

582

CF₃

Trifluoromethyl radical

cf3

583

CCl₃

Trichloromethyl radical

ccl3

584

CCl₃^-

Trichloromethyl anion

ccl3-

585

CCl₃⁺

Trichloromethyl cation

ccl3+

586

SiCl₃

trichlorosilyl radical

sicl3

587

SiCl₃⁺

trichlorosilyl cation

sicl3+

588

FOOF

Perfluoroperoxide

foof

589

F₂SO

Thionyl Fluoride

f2so

590

FSSF

Difluorodisulfane

fssf

591

S₂F₂

Thio-thionyl fluoride

s2f2

592

SOCl₂

thionyl chloride

socl2

593

SeOCl₂

selenium oxychloride

seocl2

594

NF₃^-

Nitrogen trifluoride anion

nf3-

595

NF₃⁺

Nitrogen trifluoride cation

nf3+

596

PF₃

Phosphorus trifluoride

pf3

597

AsF₃

Arsenic trifluoride

asf3

598

PCl₃

Phosphorus trichloride

pcl3

599

PBr₃

Phosphorus tribromide

pbr3

600

AsBr₃

Arsenic tribromide

asbr3

601

ClSSCl

Disulfur dichloride

s2cl2

602

BrF₃

Bromine trifluoride

brf3

603

CHF₂Cl

difluorochloromethane

chf2cl

604

CHFCl₂

fluorodichloromethane

chfcl2

605

CDCl₃

trichloromethane-d

cdcl3

606

SiHCl₃

Trichlorosilane

sihcl3

607

CHCl₂I

dichloroiodomethane

chcl2i

608

CHClBr₂

Methane, dibromochloro-

chclbr2

609

CHBr₃

bromoform

chbr3

610

CHI₃

Iodoform

chi3

611

C₂H₂F₂

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

c2h2f2e

612

C₂H₂F₂

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

c2h2f2z

613

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

614

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

615

CHClCHCl

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

chclchcle

616

CHClCHCl

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

chclchclz

617

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

618

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

619

CH₃COF

Acetyl fluoride

ch3cof

620

CH₃COCl

Acetyl Chloride

ch3cocl

621

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

622

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

623

CH₂CFCH₃

2-fluoropropene

2fpro

624

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

625

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

626

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

627

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

628

CH₃CH₂CH₂Br

n-propyl bromide

prbr

629

CH₃CHBrCH₃

i-propyl bromide

iprbr

630

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

631

C₅H₅

cyclopentadienyl radical

c5h5

632

C₅H₅^-

cylopentadienyl anion

c5h5-

633

C₅H₆

1,3-Cyclopentadiene

c542927

634

C₅H₆

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

c78808

635

C₅H₆

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

c2004695

636

C₅H₆

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

c1574409

637

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

638

C₅H₆

Cyclopropylacetylene

c6746947

639

C₅H₇

1,3-pentadienyl radical

pdyl

640

C₅H₇

cyclopentenyl radical

cpyl

641

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

642

C₅H₈

1,2-Pentadiene

c591957

643

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

644

C₅H₈

1,3-Pentadiene, (E)-

c2004708

645

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

646

C₅H₈

1,4-Pentadiene

c591935

647

C₅H₈

1-pentyne

a1pentyne

648

C₅H₈

2,3-Pentadiene

c591968

649

C₅H₈

Cyclobutane, methylene-

c1120565

650

C₅H₈

Cyclopentene

c142290

651

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

652

C₅H₁₀

1-Butene, 2-methyl-

c563462

653

C₅H₁₀

2-Butene, 2-methyl-

c513359

654

C₅H₁₀

2-Pentene, (E)-

c646048

655

C₅H₁₀

2-Pentene, (Z)-

c627203

656

C₅H₁₀

Cyclopentane

c287923

657

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

658

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

659

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

660

C₅H₁₂

Butane, 2-methyl-

buta2

661

C₅H₁₂

Pentane

pentane

662

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

663

Si(CH₃)₄

tetramethylsilane

tms

664

N₂O₃

Dinitrogen trioxide

n2o3

665

C₃H₂N₂

Malononitrile

c3h2n2

666

C₂H₃N₃

1H-1,2,4-Triazole

c288880

667

C₃H₄N₂

1H-Pyrazole

1hpyraz

668

C₄H₅N

(E)-2-Butenenitrile

c627269

669

C₄H₅N

(Z)-2-Butenenitrile

c1190767

670

C₄H₅N

2H-pyrrole

pyrrole2

671

C₄H₅N

3H-pyrrole

pyrrole3

672

C₄H₅N

Cyclopropanecarbonitrile

c5500210

673

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

674

C₃H₆N₂

3-Aminopropionitrile

c151188

675

C₅H₈

Bicyclo[2.1.0]pentane

c185944

676

C₅H₈

Spiropentane

c157404

677

C₄H₉N

Cyclobutylamine

cbam

678

C₄H₉N

Pyrrolidine

pyrrolidine

679

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

680

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

681

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

682

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

683

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

684

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

685

C₃O₂⁺

Carbon suboxide cation

c3o2+

686

CaCO₃

Calcium Carbonate

caco3

687

ONONO

Nitrosyl nitrite

onono

688

PO₄^---

phosphate

po4---

689

SO₄^--

sulfate

so4--

690

HOONO₂

peroxy nitric acid

hoono2

691

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

692

C₃H₂O₂

Propiolic acid

c3h2o2

693

CHOCOOH

oxo acetic acid

oaa

694

H₂SO₄

Sulfuric acid

h2so4

695

H₂SeO₄

Selenic acid

h2seo4

696

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

697

CH₃NO₃

Methyl nitrate

ch3no3

698

H₃PO₄

Phosphoric Acid

h3po4

699

C₄H₄O⁺

Furan cation

furan+

700

C₄H₄S

Thiophene

furans

701

C₃H₄O₂

β–Propiolactone

beta

702

C₃H₄O₂

2-Propenoic acid

propenoic2

703

C₃H₄O₂

Methyl glyoxal

megly

704

C₃H₄O₂

propanedial

705

C₃H₄O₂

propenalol

706

HOCHCCHOH

allenediol

aldiol

707

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

708

C₂H₄O₃

trioxolane124

triox

709

HOCH₂COOH

Hydroxyacetic acid

hac

710

CH₂CHCONH₂

Acrylamide

c79061

711

CH₅N₃S

Hydrazinecarbothioamide

c79196

712

H₂NCH₂COOH

Glycine

glycine

713

C₄H₆O

cis-2-butenal

butenal2c

714

C₄H₆O

Cyclobutanone

cbutone

715

C₄H₆O

Furan, 2,3-dihydro-

furan23h

716

C₄H₆O

Furan, 2,5-dihydro-

furan25h

717

CH₂CHOCHCH₂

Vinyl ether

vinylether

718

CHOCHCHCH₃

2-Butenal

butenal2

719

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

720

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

721

C₂H₆N₂O

Urea, methyl-

c598505

722

C₃H₆O₂

1,3-Dioxolane

dioxolane

723

CH₃COOCH₃

methyl acetate

aame

724

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

725

C₃H₇NO

dimethylformamide

dmf

726

C₃H₇NO

Propanamide

propanam

727

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

728

C₄H₈O

Cyclobutanol

c2919235

729

C₄H₈O

Furan, tetrahydro-

thf

730

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

731

CH₃COCH₂CH₃

2-Butanone

buta2one

732

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

733

CHOCH₂CH₂CH₃

Butanal

butanal

734

C₃H₈O₂

1,3-Propanediol

c504632

735

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

736

C₃H₈O₂

Methane, dimethoxy-

c109875

737

C₃H₈O₂

Propylene glycol

c57556

738

C₃H₈S₂

1,3-Propanedithiol

c109808

739

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

740

C₄H₁₀O

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

butanol2

741

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

742

C₄H₁₀O

Propane, 2-methoxy-

c598538

743

C₄H₁₀O⁺

1-Butanol cation

butanol1+

744

C₂H₅SC₂H₅

Diethyl sulfide

etset

745

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

746

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

747

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

748

FNO₃

Fluorine nitrate

fno3

749

ClONO₂

Chlorine nitrate

clono2

750

TiCl₄

Titanium tetrachloride

ticl4

751

ClO₄^-

perchlorate anion

clo4-

752

BF₄^-

tetrafluoroboron anion

bf4-

753

ClFO₃

Perchloryl fluoride

clfo3

754

SO₂F₂

Sulfuryl fluoride

so2f2

755

SO₂Cl₂

Sulfuryl chloride

so2cl2

756

F₃NO

Nitrogen trifluoride oxide

f3no

757

F₃PO

Phosphoryl fluoride

pf3o

758

Cl₃PO

Phosphoryl chloride

pcl3o

759

CF₄

Carbon tetrafluoride

cf4

760

SiF₄

Silicon tetrafluoride

sif4

761

CFCl₃

Trichloromonofluoromethane

cfcl3

762

CCl₄⁺

Carbon tetrachloride cation

ccl4+

763

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

764

SiCl₄

Silane, tetrachloro-

sicl4

765

CF₃I

trifluoroiodomethane

cf3i

766

CBrCl₃

Methane, bromotrichloro-

cbrcl3

767

GeCl₄

Germanium Tetrachloride

gecl4

768

CBr₃I

tribromoiododmethane

cbr3i

769

C₂HF₃

Trifluoroethylene

c2hf3

770

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

771

CHClCCl₂

Trichloroethylene

chclccl2

772

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

773

HClO₄

perchloric acid

hclo4

774

HSO₃F

Fluorosulfonic acid

hso3f

775

CF₃OH

trifluoromethanol

cf3oh

776

CHClCCHCl

1,3-dichloroallene

chclcchcl

777

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

778

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

779

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

780

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

781

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

782

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

783

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

784

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

785

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

786

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

787

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

788

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

789

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

790

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

791

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

792

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

793

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

794

CH₃CClCHCH₃

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

bute2cl2e

795

CH₃CClCHCH₃

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

bute2cl2z

796

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

797

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

798

C₄H₉F

1-fluorobutane

butaf1

799

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

800

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

801

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

802

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

803

C₆H₄

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

c6h4e

804

C₆H₄

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

c6h4z

805

C₆H₄

Benzyne

benzyne

806

C₆H₅

phenyl

807

C₆H₅^-

phenyl anion

phenyl-

808

C₆H₆

2,4-Hexadiyne

hexadiyne

809

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

810

C₆H₆⁺

Benzene cation

c6h6+

811

C₆H₈

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

c821078

812

C₆H₈

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

hexatri135

813

C₆H₈

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

hetr234c

814

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

815

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

816

C₆H₈

3-Methylenecyclopentene

c930267

817

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

818

C₆H₈

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

c30830207

819

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

820

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

821

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

822

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

823

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

824

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

825

C₆H₁₀

1-Hexyne

hexyne1

826

C₆H₁₀

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

hexdi24ee

827

C₆H₁₀

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

hexdi24ez

828

C₆H₁₀

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

hexdi24zz

829

C₆H₁₀

2-Hexyne

c764352

830

C₆H₁₀

cyclohexene

831

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

832

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

833

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

834

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

835

C₆H₁₂

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

dmcb12t

836

C₆H₁₂

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

dmcb13t

837

C₆H₁₂

(E)-2-Hexene

e2hexene

838

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

839

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

840

C₆H₁₂

(Z)-hex-2-ene

z2hexene

841

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

842

C₆H₁₂

3-methylenepentane

c760214

843

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

844

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

845

C₆H₁₂

Cyclohexane

cyclohexane

846

C₆H₁₂

Cyclopentane, methyl-

c96377

847

C₆H₁₂

Ethylcyclobutane

c4806615

848

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

849

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

850

C₆H₁₄

Hexane

hexane

851

C₆H₁₄

Pentane, 2-methyl-

penta2

852

C₆H₁₄

Pentane, 3-methyl-

penta3

853

C₄N₂

2-Butynedinitrile

c4n2

854

C₂H₂N₄

sym-tetrazine

ttz

855

C₃H₃N₃

1,3,5-Triazine

triazine135

856

CH₃N₅

5-Aminotetrazole

c4418615

857

C₄H₄N₂

1,3-Diazine

diazine13

858

C₄H₄N₂

Pyrazine

pyrazine

859

C₄H₄N₂

Pyridazine

pyridazine

860

C₄H₄N₂

Succinonitrile

c110612

861

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

862

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

863

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

864

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

865

C₅H₅N

E-2,4-pentadienenitrile

bdcn

866

C₅H₅N

Pyridine

pyridine

867

B₃N₃H₆

borazine

868

C₆H₆

Fulvene

fulvene

869

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

870

C₅H₇N

(E)-2-Pentenenitrile

c26294984

871

C₅H₇N

(E)-3-Pentenenitrile

c16529661

872

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

873

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

874

C₅H₇N

Cyclobutanecarbonitrile

c4426113

875

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

876

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

877

C₅H₉N

Pentanenitrile

c110598

878

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

879

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

880

C₅H₁₁N

Cyclopentanamine

cypentam

881

C₅H₁₁N

Piperidine

piper

882

C₄H₁₂N₂

1,2-Butanediamine

c4426486

883

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

884

Li₂CO₃

Lithium Carbonate

li2co3

885

Na₂CO₃

Sodium Carbonate

na2co3

886

C₂O₄^--

oxalate anion

c2o4

887

N₂O₄

Dinitrogen tetroxide

n2o4

888

C₂H₃NO₃

Oxamic acid

oxamic

889

C₄H₄O₂

2(5H)-Furanone

furanone

890

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

891

C₂H₄N₂O₂

Oxalamide

oxalamide

892

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

893

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

894

C₄H₅NO

3-Methylisoxazole

isox3m

895

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

896

C₄H₅NS

4-Methylthiazole

c693958

897

C₅H₆O

2-methylfuran

furan2m

898

C₅H₆O

3-Methylfuran

furan3m

899

C₅H₆S

Thiophene, 2-methyl-

c554143

900

C₅H₆S

Thiophene, 3-methyl-

c616444

901

C₄H₆O₂

2,3-Butanedione

c431038

902

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

903

C₄H₆O₂

Crotonic Acid

crot

904

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

905

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

906

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

907

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

908

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

909

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

910

C₄H₆OS

Vinyl sulfoxide

c1115157

911

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

912

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

913

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

914

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

915

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

916

C₄H₇NO

2-Pyrrolidinone

c616455

917

C₄H₇NO

Ethoxyacetonitrile

etoaccn

918

C₄H₇NO

Methacrylamide

c79390

919

C₄H₇NO

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

c1120645

920

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

921

C₃H₇ONO

Propyl nitrite

prono

922

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

923

CH₃CH(NH₂)COOH

Alanine

alanine

924

CH₃NHCH₂COOH

Sarcosine

sarcosine

925

NH₂CH₂CH₂COOH

β–alanine

betaalanine

926

NH₂COOC₂H₅

Urethane

urethane

927

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

928

C₅H₈O

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

c1487156

929

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

930

NH₂CONHC₂H₅

Urea, ethyl-

c625525

931

C₄H₈O₂

1,3-Dioxane

dioxan13

932

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

933

C₄H₈O₂

1,4-Dioxane

dioxan14

934

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

935

C₄H₈OS

s-Ethyl thioacetate

c625605

936

C₃H₈O₃

1,2,3-Propanetriol

glycerin

937

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

938

C₄H₉NO

Butanamide

c541355

939

C₄H₉NO

Propanamide, 2-methyl-

c563837

940

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

941

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

942

C₅H₁₀O

2-Pentanone

mpk

943

C₅H₁₀O

Cyclopentanol

c96413

944

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

945

C₅H₁₀O

Pentanal

pal

946

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

947

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

948

C₅H₁₀S

Cyclopentanethiol

c1679078

949

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

950

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

951

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

952

C₄H₁₀O₂

1,3-Butanediol

budiol13

953

C₄H₁₀O₂

1,4-Butanediol

budiol14

954

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

955

C₄H₁₀OS

Diethyl sulfoxide

c70291

956

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

957

C₄H₁₁NO

Diethylhydroxylamine

c3710847

958

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

959

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

960

C₅H₁₂O

1-Pentanol

pentanol1

961

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

962

C₅H₁₂O

2-Pentanol

peol2

963

C₅H₁₂O

3-Pentanol

pentan3ol

964

C₅H₁₂O

Butane, 1-methoxy-

meobu

965

C₅H₁₂O

Propane, 1-ethoxy-

proet

966

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

967

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

968

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

969

C₅H₁₂S

1-Pentanethiol

c110667

970

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

971

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

972

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

973

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

974

C₅H₁₂S

Ethyl propyl sulfide

c4110503

975

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

976

C₅H₁₂S

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

c6163640

977

CF₃CN

Acetonitrile, trifluoro-

cf3cn

978

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

979

B₂F₄

Diboron tetrafluoride

b2f4

980

C₂F₄

Tetrafluoroethylene

c2f4

981

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

982

C₂FCl₃

fluorotrichloroethene

c2fcl3

983

C₂Cl₄

Tetrachloroethylene

c2cl4

984

AsF₅

Arsenic pentafluoride

asf5

985

PCl₅

Phosphorus pentachloride

pcl5

986

SbCl₅

Antimony pentachloride

sbcl5

987

BrF₅

bromine pentafluoride

brf5

988

ClF₅

chlorinepentafluoride

clf5

989

CF₃CHO

trifluoroacetaldehyde

cf3cho

990

CCl₃CHO

trichloroacetaldehyde

ccl3cho

991

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

992

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

993

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

994

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

995

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

996

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

997

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

998

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

999

C₄H₈Cl₂

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

c2211678

1000

C₄H₈Cl₂

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

c4028562

1001

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1002

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1003

C₆H₅CH₂

benzyl radical

benzyl

1004

C₆H₅CH₃

toluene

1005

C₇H₈

cycloheptatriene

cht

1006

C₇H₈

Norbornadiene

norbor

1007

C₇H₈

Quadricyclane

qucy

1008

C₇H₁₂

Norbornane

nor

1009

C₇H₁₄

cycloheptane

c7h14

1010

C₇H₁₆

2-methylhexane

2mhex

1011

C₇H₁₆

3-methylhexane

hex3m

1012

C₇H₁₆

heptane

1013

C₆H₇N

2-Methylpyridine

1014

C₆H₅NH₂

aniline

1015

C₆H₁₃N

2-Methylpiperidine

pip2m

1016

C₆H₁₃N

cyclohexanamine

cham

1017

C₆H₁₅N

triethylamine

tea

1018

N₂O₅

Dinitrogen pentoxide

n2o5

1019

C₄H₂O₃

Maleic Anhydride

malan

1020

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1021

C₆H₅O

phenoxy radical

phenoxy

1022

C₅H₅NO

2(1H)-Pyridinone

c72762006

1023

C₅H₅NO

2(3H)-Pyridinone

c9000048

1024

C₅H₅NO

2(5H)-Pyridinone

c9000037

1025

C₅H₅NO

2-Pyridinol

c109104

1026

C₅H₅NO

3(2H)-Pyridinone

c9000004

1027

C₅H₅NO

3(4H)-Pyridinone

c9000026

1028

C₅H₅NO

3(6H)-Pyridinone

c9000015

1029

C₅H₅NO

3-Pyridinol

c109002

1030

C₅H₅NO

4(1H)-Pryidinone

c9000060

1031

C₅H₅NO

4(3H)-Pryidinone

c9000059

1032

C₅H₅NO

4-Pyridinol

c626642

1033

C₆H₅OH

phenol

1034

C₆H₆O

2,4-Cyclohexadienone

c24599573

1035

C₆H₅SH

Benzenethiol

phsh

1036

C₄H₈O₂S

Sulfolane

sulfolane

1037

CH(C₂H₃)₃

trivinyl methane

tvm

1038

C₆H₁₀O

cyclohexanone

chexo

1039

C₆H₁₂O

hexanal

c6h12o

1040

C₃H₇OC₃H₇

di-n-propyl ether

propr

1041

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1042

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1043

CF₃CHCl₂

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

cf3chcl2

1044

CHCl₂CClF₂

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

chcl2cclf2

1045

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1046

C₆H₅F

Fluorobenzene

bzf

1047

C₆H₅Cl

chlorobenzene

bzcl

1048

C₆H₅Br

bromobenzene

bzbr

1049

C₆H₅CCH

phenylacetylene

phac

1050

C₈H₆

benzocyclobutadiene

bcbd

1051

C₈H₆

Pentalene

pentalene

1052

C₆H₅CHCH₂

Styrene

styrene

1053

C₈H₈

cyclooctatetraene

cot

1054

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1055

CH₃C₆H₄CH₃

meta-xylene

mxylene

1056

CH₃C₆H₄CH₃

paraxylene

pxylene

1057

C₈H₁₈

Octane

c8h18

1058

C₆H₅CN

phenyl cyanide

phcn

1059

C₄O₄^--

squarate dianion

c4o4--

1060

S₈

Octasulfur

1061

C₆H₄O₂

parabenzoquinone

pbq

1062

C₄H₄N₂O₂

Uracil

uracil

1063

C₆H₅OCH₃

Anisole

anisole

1064

C₆H₁₂O₂

Methyl pivalate

c598981

1065

C₆H₁₂O₂

Hexanoic acid

hexa

1066

C₄F₄

tetrafluorcyclobutadiene

c4f4

1067

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1068

CF₂ClCF₂Cl

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

cf2clcf2cl

1069

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1070

CF₂ClCFCl₂

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

cf2clcfcl2

1071

CF₃CCl₃

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

cf3ccl3

1072

C₂F₆

hexafluoroethane

c2f6

1073

IF₇

Iodine heptafluoride

if7

1074

C₆H₄F₂

metadifluorobenzene

mdfb

1075

C₆H₄F₂

orthodifluorobenzene

odfb

1076

C₉H₈

Indene

indene

1077

C₉H₈

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

snt

1078

C₉H₁₂

n-propyl benzene

prbz

1079

C₅H₄N₄

purine

1080

C₈H₇N

Indole

indole

1081

C₆H₅NO₂

Nitrobenzene

c6h5no2

1082

C₆H₅COOH

benzoic acid

benzo

1083

CH₃COC₆H₅

acetophenone

acph

1084

C₃Cl₃N₃

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

c3cl3n3

1085

C₁₀H₁₆

adamantane

1086

C₆N₄

Tetracyanoethylene

tcne

1087

C₄F₆

perfluorobutadiene

c4f6

1088

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1089

C₃F₈

perfluoropropane

c3f8

1090

Fe(CO)₅

Iron pentacarbonyl

ipc

1091

Fe(C₅H₅)₂

ferrocene

fecp2

1092

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1093

C₁₂H₈

Acenaphthylene

acenaph

1094

C₁₂H₁₀

biphenyl

1095

C₁₂H₁₀

Heptalene

heptalene

1096

C₆F₆

hexafluorobenzene

c6f6

1097

C₁₄H₁₀

Anthracene

anth

1098

C₁₄H₁₀

Phenanthrene

phenanthrene

1099

C₁₆H₁₀

Pyrene

pyrene

1100

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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