CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	NaH	sodium hydride	¹Σ	C_∞v
15	KH	Potassium hydride	¹Σ	C_∞v
16	BeH	beryllium monohydride	²Σ	C_∞v
17	MgH	magnesium monohydride	²Σ	C_∞v
18	CaH	Calcium monohydride	²Σ	C_∞v
19	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
20	TiH	Titanium monohydride	⁴Φ	C_∞v
21	ZnH⁺	Zinc, protonated
22	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	Al	Aluminum atom	²P	K_h
26	Al^-	Aluminum atom anion	³P	K_h
27	Al⁺	Aluminum atom cation	¹S	K_h
28	Sc	Scandium atom	²D	K_h
29	Sc⁺	Scandium cation	³D	K_h
30	Ga	Gallium atom	²P
31	Ga^-	Gallium atom anion	³P	O_h
32	Ga⁺	Gallium atom cation	¹S
33	BH	Boron monohydride	¹Σ	C_∞v
34	BH	Boron monohydride	³Π	C_∞v
35	ScH	Scandium monohydride	¹Σ	C_∞v
36	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
37	GaH	Gallium monohydride	¹Σ	C_∞v
38	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
39	BH₂^-	boron dihydride anion	¹A₁	C_2v
40	BH₃	boron trihydride	¹A₁^'	D_3h
41	BH₃⁺	boron trihydride cation	²B₂	C_2v
42	BH₃⁺	boron trihydride cation		C_2v
43	AlH₃	aluminum trihydride	¹A₁^'	D_3h
44	AlH₃^-	aluminum trihydride anion		C_3v
45	ScH₃	Scandium trihydride	¹A₁^'	D_3h
46	ScH₃	Scandium trihydride	¹A₁	C_3v
47	GaH₃	Gallium trihydride	¹A₁^'	D_3h
48	BH₄	borohydride	²B₂	C_2v
49	BH₄^-	borohydride anion	¹A₁	T_d
50	C	Carbon atom	³P₀	K_h
51	C^-	Carbon atom anion	²D	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	SiH₂	silicon dihydride	¹A₁	C_2v
70	SiH₂	silicon dihydride	³B₁	C_2v
71	GeH₂	germylene	¹A₁	C_2v
72	CH₃	Methyl radical	²A₁	D_3h
73	CH₃^-	methyl anion	¹A₁	C_3v
74	CH₃⁺	methyl cation	¹A₁^'	D_3h
75	SiH₃	Silyl radical	²A₁	C_3v
76	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
77	GeH₃	Germyl radical	²A₁	C_3v
78	GeH₃⁺	germyl cation	¹A₁^'	D_3h
79	CH₄	Methane	¹A₁	T_d
80	CH₄^-	Methane anion	²A₁	T_d
81	SiH₂D₂	silane-d2
82	SiH₄	Silane	¹A₁	T_d
83	GeH₄	Germane	¹A₁	T_d
84	SnH₄	Stannane
85	SiH₅⁺	Silane, protonated
86	N	Nitrogen atom	⁴S	K_h
87	P	Phosphorus atom	⁴S	K_h
88	V	Vanadium atom	⁴F	K_h
89	V⁺	Vanadium atom cation	⁵D	K_h
90	As	Arsenic atomic	⁴S	K_h
91	As^-	Arsenic anion	³P	K_h
92	As⁺	Arsenic cation	³P	K_h
93	Sb	Antimony atom
94	PH	phosphorus monohydride	³Σ^-	C_∞v
95	AsH	Arsenic monohydride	³Σ	C_∞v
96	SbH	Antimony monohydride
97	NH₂	Amino radical	²B₁	C_2v
98	NH₂⁺	Amino cation	³B₁	C_2v
99	NH₂⁺	Amino cation	¹A₁	C_2v
100	NH₃	Ammonia	¹A₁	C_3v
101	NH₃^-	Ammonia anion	²A₁	C_3v
102	NH₃⁺	ammonia cation	²A₂^"	D_3h
103	PH₃	Phosphine	¹A₁	C_3v
104	PH₃⁺	Phosphine cation	²A₁	C_3v
105	AsH₃	Arsine	¹A₁	C_3v
106	AsH₃⁺	Arsine cation	²A₁	C_3v
107	SbH₃	Stibine
108	AsH₄⁺	Arsonium
109	NH₄	Ammonium radical
110	NH₄⁺	ammonium cation	¹A₁	T_d
111	PH₄	Phosphoranyl radical
112	PH₄⁺	phosphonium cation
113	O	Oxygen atom	³S	K_h
114	S	Sulfur atom	³P	K_h
115	S	Sulfur atom
116	S^-	Sulfur atom anion	²P	K_h
117	S⁺	Sulfur atom cation	⁴S	K_h
118	Se	Selenium atom	³P	K_h
119	Se^-	Selenium atom anion	²P	K_h
120	Se⁺	Selenium atom cation	⁴S	K_h
121	Te	Tellurium atom
122	Te⁺	Tellurium atom cation
123	OH	Hydroxyl radical	²Π	C_∞v
124	OH^-	hydroxide anion	¹Σ	C_∞v
125	OH⁺	hydoxyl cation	³Σ	C_∞v
126	HS	Mercapto radical	²Π	C_∞v
127	HS^-	mercapto anion	¹Σ	C_∞v
128	HS⁺	sulfur monohydride cation	³Σ	C_∞v
129	CrH	Chromium hydride	⁶Σ	C_∞v
130	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
131	HSe	Selenium monohydride	²Π	C_∞v
132	HSe^-	selenium monohydride anion	¹Σ	C_∞v
133	HSe⁺	selenium monohydride cation	³Σ	C_∞v
134	TeH	Telluryl radical
135	H₂O	Water	¹A₁	C_2v
136	H₂O^-	water anion	²A₁	C_2v
137	H₂O^-	water anion	²A^'	C_s
138	H₂O⁺	water cation	²B₁	C_2v
139	HDO	Water-d1	¹A₁	C_2v
140	H₂S	Hydrogen sulfide	¹A₁	C_2v
141	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
142	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
143	H₂Se	Hydrogen selenide	¹A₁	C_2v
144	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
145	H₂Te	Hydrogen Telluride
146	H₃O⁺	hydronium cation	¹A₁	C_3v
147	H₃S⁺	Sulfonium cation	¹A₁	C_3v
148	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
149	F	Fluorine atom	²P	K_h
150	F^-	Fluorine atom anion	¹S	K_h
151	F⁺	Fluorine atom cation	³S	K_h
152	F⁺	Fluorine atom cation	¹D	K_h
153	Cl	Chlorine atom	²P	K_h
154	Cl^-	Chlorine atom anion	¹S	K_h
155	Cl⁺	Chlorine atom cation	³P	K_h
156	Cl⁺	Chlorine atom cation	¹D	K_h
157	Br	Bromine atom	²P	K_h
158	Br^-	Bromine atom anion	¹S	K_h
159	Br⁺	Bromine atom cation	³P	K_h
160	I^-	Iodine atom anion	¹S	K_h
161	I⁺	Iodine atom cation	³P	K_h
162	HF	Hydrogen fluoride	¹Σ	C_∞v
163	HF^-	hydrogen fluoride anion	²Σ	C_∞v
164	HF⁺	hydrogen fluoride cation	²Π	C_∞v
165	HCl	Hydrogen chloride	¹Σ	C_∞v
166	HCl^-	hydrogen chloride anion	²Σ	C_∞v
167	HCl⁺	hydrogen chloride cation	²Π	C_∞v
168	HBr	hydrogen bromide	¹Σ	C_∞v
169	HBr^-	hydrogen bromide anion	²Σ	C_∞v
170	HBr⁺	hydrogen bromide cation	²Π	C_∞v
171	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
172	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
173	Ne	Neon atom	¹S	K_h
174	Ne	Neon atom
175	Kr	Krypton atom	¹S	K_h
176	Kr⁺	Krypton cation	²P	K_h
177	Xe	Xenon atom	¹S	K_h
178	HeLi⁺	Helium Lithium cation
179	NeH	neon hydrogen	²Σ	C_∞v
180	ArH⁺	Argon hydride cation	¹Σ	C_∞v
181	KrH⁺	Protonated Krypton	¹Σ	C_∞v
182	XeH⁺	Xenon, protonated	¹Σ	C_∞v
183	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
184	NaLi	lithium sodium	¹Σ	C_∞v
185	Na₂	Sodium diatomic	¹Σ_g	D_∞h
186	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
187	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
188	NaK⁺	Sodium Potassium diatomic cation		1
189	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
190	Be₂	Beryllium diatomic	³Π_g	D_∞h
191	BeMg	Beryllium Magnesium	¹Σ	C_∞v
192	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
193	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
194	LiB	Lithium boride	³Π	C_∞v
195	LiAl	Lithium Aluminum
196	NaAl	Sodium aluminum	¹Σ	C_∞v
197	BeB	Beryllium monoboride	²Π	C_∞v
198	B₂	Boron diatomic	³Σ_g	D_∞h
199	B₂	Boron diatomic	¹Σ_g	D_∞h
200	B₂	Boron diatomic	⁵Σ_u	D_∞h
201	B₂⁺	Boron diatomic cation	²Π	D_∞h
202	BAl	Boron Aluminum	³Σ	C_∞v
203	BGa	Boron Gallium	³Σ	C_∞v
204	AlGa	Aluminum Gallium	³Σ	C_∞v
205	AlGa	Aluminum Gallium	¹Σ	C_∞v
206	Ga₂	Gallium diatomic	³P_iu
207	HBBH	Diborane(2)	³Σ_G	D_∞h
208	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
209	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
210	B₂H₆	Diborane	¹A_g	D_2h
211	B₂H₆⁺	Diborane cation
212	Ga₂H₆	digallane	¹A_G	D_2h
213	BeC	Beryllium Carbide	³Σ^-	C_∞v
214	BeC	Beryllium Carbide
215	CaC	Calcium monocarbide
216	AlC	Aluminum carbide	⁴Σ	C_∞v
217	BSi	Boron silicide	⁴Σ	C_∞v
218	BSi	Boron silicide	²Σ	C_∞v
219	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
220	C₂	Carbon diatomic	³Σ_g^-
221	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
222	SiC	silicon monocarbide	³Σ	C_∞v
223	SiC	silicon monocarbide	¹Σ	C_∞v
224	GeC	Germanium monocarbide	¹Σ	C_∞v
225	SiGe	Silicon Germanium
226	C₂H	Ethynyl radical	²Σ	C_∞v
227	C₂H^-	Ethynyl anion	¹Σ	C_∞v
228	C₂H₂	Acetylene	¹Σ_g	D_∞h
229	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
230	C₂H₂⁺	acetylene cation
231	H₂CC^-	vinylidene anion
232	HCCH^-	acetylene anion
233	HCCH^-	acetylene anion
234	Si₂H₂	disilyne
235	Si₂H₂	disilyne
236	Si₂H₂	disilyne
237	Si₂H₂	disilyne
238	CH₃Li	methyl lithium	¹A₁	C_3v
239	CH₂BH	methyleneborane	¹A₁	C_2v
240	C₂H₃	vinyl	²A^'	C_s
241	C₂H₃^-	vinyl anion	¹A^'	C_s
242	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
243	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
244	C₂H₄	Ethylene	¹A_g	D_2h
245	C₂H₄^-	Ethylene anion	²A_g	C_2h
246	C₂H₄⁺	Ethylene cation	²B₃	D₂
247	Si₂H₄	Disilene
248	Si₂H₄	Disilene
249	Si₂H₄	Disilene
250	CH₃BH₂	methylborane	¹A^'	C_s
251	C₂H₅	Ethyl radical	²A^'	C_s
252	C₂H₆	Ethane	¹A_1g	D_3d
253	Si₂H₆	disilane	¹E_u	D_3d
254	LiN	Lithium Nitride	³Σ	C_∞v
255	LiP	Lithium monophosphide
256	LiP	Lithium monophosphide
257	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
258	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
259	MgN	Magnesium Nitride
260	MgN	Magnesium Nitride
261	BP	Boron monophosphide	³Π	C_∞v
262	BP	Boron monophosphide	¹Σ	C_∞v
263	AlP	Aluminum monophosphide	³Σ	C_∞v
264	AlP	Aluminum monophosphide	³Π	C_∞v
265	AlP	Aluminum monophosphide	¹Σ	C_∞v
266	GaP	Gallium monophosphide	³Σ	C_∞v
267	GaP	Gallium monophosphide	¹Σ	C_∞v
268	GaAs	Gallium arsenide	³Π
269	GaAs	Gallium arsenide	¹Σ
270	BN	boron nitride	³Π	C_∞v
271	BN	boron nitride	¹Σ	C_∞v
272	CN	Cyano radical	²Σ	C_∞v
273	CN^-	cyanide anion	¹Σ	C_∞v
274	SiP	Silicon monophosphide	²Π	C_∞v
275	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
276	N₂	Nitrogen diatomic
277	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
278	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
279	PN	Phosphorus mononitride	¹Σ	C_∞v
280	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
281	HCN	Hydrogen cyanide	¹Σ	C_∞v
282	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
283	HNC⁺	hydrogen isocyanide cation
284	HCP⁺	Phosphaethyne cation
285	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
286	LiNH₂	lithium amide
287	HBNH	Boranimine	¹Σ	C_∞v
288	CNH₂	Aminomethylidyne radical	²B₂	C_2v
289	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
290	H₂NN	Isodiazene
291	N₂H₂	(E)-diazene	¹A_g	C_2h
292	N₂H₂	(Z)-Diazene	¹A₁	C_2v
293	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
294	CH₂NH	Methanimine	¹A^'	C_s
295	CH₂NH⁺	Methanimine cation
296	CHNH₂	aminomethylene
297	CHNH₂⁺	Aminocarbene cation
298	BH₂NH₂	Boranamine
299	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
300	N₂H₄	Hydrazine	¹A	C₂
301	N₂H₄⁺	hydrazine cation	²A_G	C_2h
302	CH₃NH₂	methyl amine	¹A^'	C_s
303	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
304	SiH₃NH₂	Silane, amino
305	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
306	BH₃PH₃	borane phosphine
307	BH₃NH₃	borane ammonia	¹A₁	C_3v
308	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
309	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
310	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
311	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
312	N₂H₇⁺	ammonia ammonium dimer
313	LiO	lithium oxide	²Σ	C_∞v
314	LiS	Lithium monosulfide	²Π	C_∞v
315	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
316	NaO	sodium monoxide	²Σ	C_∞v
317	KO	Potassium monoxide	²Σ	C_∞v
318	KO⁺	Potassium monoxide cation	³Σ	C_∞v
319	NaS	Sodium sulfide	²Π	C_∞v
320	LiSe	Lithium monoselenide
321	BeO	beryllium oxide	¹Σ	C_∞v
322	CaO	Calcium monoxide	¹Σ	C_∞v
323	CaS	Calcium sulfide	¹Σ	C_∞v
324	BO	boron monoxide	²Σ	C_∞v
325	ScO	Scandium monoxide	²Σ	C_∞v
326	GaO	Gallium monoxide	²Σ	C_∞v
327	GaS	Gallium monosulfide
328	CO	Carbon monoxide	¹Σ	C_∞v
329	CO^-	carbon monoxide anion	²Π	C_∞v
330	CO⁺	carbon monoxide cation	²Σ	C_∞v
331	SiO	Silicon monoxide	¹Σ	C_∞v
332	SiS	silicon monosulfide	¹Σ	C_∞v
333	TiO	Titanium monoxide	³Δ	C_∞v
334	CSe	Carbon monoselenide	¹Σ	C_∞v
335	GeO	Germanium monoxide	¹Σ	C_∞v
336	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
337	GeS	Germanium monosulfide	¹Σ	C_∞v
338	SiSe	Silicon Monoselenide
339	SiSe⁺	Silicon Monoselenide cation
340	GeSe	Germanium monoselenide
341	NO	Nitric oxide	²Π	C_∞v
342	NO^-	nitric oxide anion	³Σ	C_∞v
343	NO⁺	nitric oxide cation	¹Σ	C_∞v
344	NS	Mononitrogen monosulfide	²Π	C_∞v
345	PO	Phosphorus monoxide	²Π	C_∞v
346	PS	phosphorus sulfide	²Σ	C_∞v
347	VO	Vanadium monoxide	⁴Σ^-
348	NSe	Nitrogen monoselenide	²Π	C_∞v
349	AsS	Arsenic monosulfide	²Π	C_∞v
350	PSe	Phosphorus monoselenide	²Π	C_∞v
351	AsSe	Arsenic monoselenide	²Π	C_∞v
352	O₂	Oxygen diatomic	³Σ_g	D_∞h
353	O₂^-	oxygen diatomic anion	²Π	D_∞h
354	O₂^--	dioxygen dianion
355	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
356	SO	Sulfur monoxide	³Σ	C_∞v
357	SO	Sulfur monoxide	¹Σ	C_∞v
358	SO⁺	sulfur monoxide cation	²Π	C_∞v
359	S₂	Sulfur diatomic	³Σ_g	D_∞h
360	SeO	Selenium monoxide	³Σ	C_∞v
361	TeO	Tellurium monoxide
362	Se₂	Selenium diatomic	³Σ_g	D_∞h
363	Te₂	Tellurium diatomic
364	LiOH	lithium hydroxide	¹Σ	C_∞v
365	KOH	Potassium hydroxide	¹Σ	C_∞v
366	BeOH	beryllium monohydroxide	²A^'	C_s
367	BeOH	beryllium monohydroxide	²Σ	C_∞v
368	HBO	Boron hydride oxide	¹Σ	C_∞v
369	HBS	hydrogen boron sulfide	¹Σ	C_∞v
370	COH	Hydroxymethylidyne
371	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
372	HCO	Formyl radical	²A^'	C_s
373	HCO^-	formyl anion	¹A^'	C_s
374	HCO⁺	Formyl cation	¹Σ	C_∞v
375	HNO	Nitrosyl hydride	¹A^'	C_s
376	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
377	NOH	Hydroxyimidogen	³A^"	C_s
378	NOH⁺	O-protonated nitric oxide	²A^'	C_s
379	HO₂	Hydroperoxy radical	²A^"	C_s
380	HO₂⁺	Hydroperoxy cation	³A^"	C_s
381	HSO⁺	Sulfur Monoxide, S-protonated
382	SOH	Sulfur Hydroxide
383	SOH⁺	Sulfur Monoxide, protonated
384	H₂CO	Formaldehyde	¹A₁	C_2v
385	H₂CO^-	formaldehyde anion	²A^'	C_s
386	H₂CO^-	formaldehyde anion
387	H₂CO⁺	formaldehyde cation	²B₂	C_2v
388	H₂CS	Thioformaldehyde	¹A₁	C_2v
389	H₂CS^-	thioformaldehyde anion
390	H₂CS^-	thioformaldehyde anion
391	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
392	H₂CSe	Selenoformaldehyde
393	H₂NO	nitroxide	²B₁	C_2v
394	H₂NO	nitroxide	²A^'	C_s
395	H₂O₂	Hydrogen peroxide	¹A	C₂
396	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
397	H₂OO	water oxide
398	HOSH	hydrogen thioperoxide
399	H₂S₂	Disulfane	¹A	C₂
400	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
401	H₂Se₂	hydrogen diselenide
402	CH₂OH	Hydroxymethyl radical	²A	C₁
403	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
404	CH₃O^-	methoxy anion	¹A₁	C_3v
405	CH₃O⁺	Methoxy cation	³A₁	C_3v
406	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
407	NH₂OH	hydroxylamine	¹A^'	C_s
408	NH₂OH⁺	Hydroxylamine cation
409	H₂POH	Phosphinous acid	¹A₁^'	CS trans
410	H₂POH	Phosphinous acid	¹A₁^'	CS cis
411	H₃PO	Phosphine oxide	¹A₁	C_3v
412	NH₂SH	Thiohydroxylamine
413	NH₂SH	Thiohydroxylamine
414	NH₃S	sulfidoazane
415	CH₃OH	Methyl alcohol	¹A^'	C_s
416	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
417	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
418	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
419	CH₃SH	Methanethiol	¹A^'	C_s
420	CH₃SH⁺	Methanethiol cation	²A^"	C_s
421	SiH₃OH	silanol
422	NH₂OH₂⁺	protonated hydroxylamine
423	NH₃OH⁺	N-protonated hydroxylamine
424	H₂OH₂O	water dimer	¹A^'	C_s
425	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
426	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
427	LiF	lithium fluoride	¹Σ	C_∞v
428	LiCl	lithium chloride	¹Σ	C_∞v
429	NaF	sodium fluoride	¹Σ	C_∞v
430	NaF⁺	sodium fluoride cation	²Σ	C_∞v
431	NaCl	Sodium Chloride	¹Σ	C_∞v
432	LiBr	Lithium Bromide	¹Σ	C_∞v
433	LiI	Lithium Iodide
434	NaI	Sodium Iodide
435	LiF⁺	lithium fluoride cation	²Π	C_∞v
436	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
437	TiCl	Titanium Monochloride	⁴Σ	C_∞v
438	ZnF	Zinc monofluoride	²Σ	C_∞v
439	CaBr	Calcium monobromide
440	BF	Boron monofluoride	¹Σ	C_∞v
441	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
442	AlCl	Aluminum monochloride	¹Σ	C_∞v
443	ScF	Scandium monofluoride	¹Σ	C_∞v
444	GaF	Gallium monofluoride	¹Σ	C_∞v
445	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
446	AlBr	Aluminum monobromide
447	GaCl	Gallium monochloride	¹Σ_G	C_∞v
448	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
449	AlI	Aluminum monoiodide
450	GaBr	Gallium monobromide
451	CF	Fluoromethylidyne	²Π	C_∞v
452	SiF	silicon monofluoride	²Π	C_∞v
453	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
454	SiCl	Clorosilylidyne	²Π	C_∞v
455	CBr	Carbon monobromide	²Π	C_∞v
456	GeF	Germanium monofluoride	²Π	C_∞v
457	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
458	GeCl	Germanium monochloride	²Π	C_∞v
459	GeCl⁺	Germanium monochloride cation
460	SiBr	Silicon monobromide	²Π	C_∞v
461	SiBr⁺	Silicon monobromide cation
462	NCl	nitrogen monochloride	³Σ	C_∞v
463	AsF	Arsenic monofluoride	³Σ	C_∞v
464	AsCl	Arsenic monochloride	³Σ	C_∞v
465	PBr	Phosphorus monobromide
466	FO	Oxygen monofluoride	²Π	C_∞v
467	ClO	Monochlorine monoxide	²Π	C_∞v
468	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
469	SF	Monosulfur monofluoride	²Π	C_∞v
470	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
471	SCl	sulfur monochloride	²Π	C_∞v
472	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
473	BrO	Bromine monoxide	²Π	C_∞v
474	BrO⁺	Bromine monoxide cation
475	SeF	Selenium monofluoride	²Π	C_∞v
476	SBr	Sulfur monobromide radical
477	SBr⁺	Sulfur monobromide cation
478	SeCl	Selenium monochloride	²Π	C_∞v
479	IO	Iodine monoxide
480	SeBr	Selenium monobromide
481	BrCl	Bromine monochloride	¹Σ	C_∞v
482	F₂	Fluorine diatomic	¹Σ_g	D_∞h
483	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
484	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
485	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
486	ClF⁺	clorine monofluoride cation	²Π	C_∞v
487	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
488	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
489	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
490	BrF	Bromine monofluoride	¹Σ	C_∞v
491	Br₂	Bromine diatomic	¹Σ_g	D_∞h
492	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
493	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
494	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
495	HCF	Fluoromethylene	¹A^'	C_s
496	HCF	Fluoromethylene	³A^"	C_s
497	HSiF	fluorosilylene
498	HSiCl	Chlorosilylene
499	HSiBr	monobromosilylene
500	HOF	Hypofluorous acid	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

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

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₃

boron trihydride

¹A₁^'

D_3h

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

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Si^-

Silicon atom anion

⁴S

K_h

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

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

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

100

NH₃

Ammonia

¹A₁

C_3v

101

NH₃^-

Ammonia anion

²A₁

C_3v

102

NH₃⁺

ammonia cation

²A₂^"

D_3h

103

PH₃

Phosphine

¹A₁

C_3v

104

PH₃⁺

Phosphine cation

²A₁

C_3v

105

AsH₃

Arsine

¹A₁

C_3v

106

AsH₃⁺

Arsine cation

²A₁

C_3v

107

SbH₃

Stibine

108

AsH₄⁺

Arsonium

109

NH₄

Ammonium radical

110

NH₄⁺

ammonium cation

¹A₁

T_d

111

PH₄

Phosphoranyl radical

112

PH₄⁺

phosphonium cation

113

Oxygen atom

³S

K_h

114

Sulfur atom

³P

K_h

115

Sulfur atom

116

S^-

Sulfur atom anion

²P

K_h

117

S⁺

Sulfur atom cation

⁴S

K_h

118

Selenium atom

³P

K_h

119

Se^-

Selenium atom anion

²P

K_h

120

Se⁺

Selenium atom cation

⁴S

K_h

121

Tellurium atom

122

Te⁺

Tellurium atom cation

123

Hydroxyl radical

²Π

C_∞v

124

OH^-

hydroxide anion

¹Σ

C_∞v

125

OH⁺

hydoxyl cation

³Σ

C_∞v

126

Mercapto radical

²Π

C_∞v

127

HS^-

mercapto anion

¹Σ

C_∞v

128

HS⁺

sulfur monohydride cation

³Σ

C_∞v

129

CrH

Chromium hydride

⁶Σ

C_∞v

130

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

131

HSe

Selenium monohydride

²Π

C_∞v

132

HSe^-

selenium monohydride anion

¹Σ

C_∞v

133

HSe⁺

selenium monohydride cation

³Σ

C_∞v

134

TeH

Telluryl radical

135

H₂O

Water

¹A₁

C_2v

136

H₂O^-

water anion

²A₁

C_2v

137

H₂O^-

water anion

²A^'

C_s

138

H₂O⁺

water cation

²B₁

C_2v

139

HDO

Water-d1

¹A₁

C_2v

140

H₂S

Hydrogen sulfide

¹A₁

C_2v

141

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

142

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

143

H₂Se

Hydrogen selenide

¹A₁

C_2v

144

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

145

H₂Te

Hydrogen Telluride

146

H₃O⁺

hydronium cation

¹A₁

C_3v

147

H₃S⁺

Sulfonium cation

¹A₁

C_3v

148

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

149

Fluorine atom

²P

K_h

150

F^-

Fluorine atom anion

¹S

K_h

151

F⁺

Fluorine atom cation

³S

K_h

152

F⁺

Fluorine atom cation

¹D

K_h

153

Chlorine atom

²P

K_h

154

Cl^-

Chlorine atom anion

¹S

K_h

155

Cl⁺

Chlorine atom cation

³P

K_h

156

Cl⁺

Chlorine atom cation

¹D

K_h

157

Bromine atom

²P

K_h

158

Br^-

Bromine atom anion

¹S

K_h

159

Br⁺

Bromine atom cation

³P

K_h

160

I^-

Iodine atom anion

¹S

K_h

161

I⁺

Iodine atom cation

³P

K_h

162

Hydrogen fluoride

¹Σ

C_∞v

163

HF^-

hydrogen fluoride anion

²Σ

C_∞v

164

HF⁺

hydrogen fluoride cation

²Π

C_∞v

165

HCl

Hydrogen chloride

¹Σ

C_∞v

166

HCl^-

hydrogen chloride anion

²Σ

C_∞v

167

HCl⁺

hydrogen chloride cation

²Π

C_∞v

168

HBr

hydrogen bromide

¹Σ

C_∞v

169

HBr^-

hydrogen bromide anion

²Σ

C_∞v

170

HBr⁺

hydrogen bromide cation

²Π

C_∞v

171

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

172

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

173

Neon atom

¹S

K_h

174

Neon atom

175

Krypton atom

¹S

K_h

176

Kr⁺

Krypton cation

²P

K_h

177

Xenon atom

¹S

K_h

178

HeLi⁺

Helium Lithium cation

179

NeH

neon hydrogen

²Σ

C_∞v

180

ArH⁺

Argon hydride cation

¹Σ

C_∞v

181

KrH⁺

Protonated Krypton

¹Σ

C_∞v

182

XeH⁺

Xenon, protonated

¹Σ

C_∞v

183

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

184

NaLi

lithium sodium

¹Σ

C_∞v

185

Na₂

Sodium diatomic

¹Σ_g

D_∞h

186

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

187

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

188

NaK⁺

Sodium Potassium diatomic cation

189

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

190

Be₂

Beryllium diatomic

³Π_g

D_∞h

191

BeMg

Beryllium Magnesium

¹Σ

C_∞v

192

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

193

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

194

LiB

Lithium boride

³Π

C_∞v

195

LiAl

Lithium Aluminum

196

NaAl

Sodium aluminum

¹Σ

C_∞v

197

BeB

Beryllium monoboride

²Π

C_∞v

198

B₂

Boron diatomic

³Σ_g

D_∞h

199

B₂

Boron diatomic

¹Σ_g

D_∞h

200

B₂

Boron diatomic

⁵Σ_u

D_∞h

201

B₂⁺

Boron diatomic cation

²Π

D_∞h

202

BAl

Boron Aluminum

³Σ

C_∞v

203

BGa

Boron Gallium

³Σ

C_∞v

204

AlGa

Aluminum Gallium

³Σ

C_∞v

205

AlGa

Aluminum Gallium

¹Σ

C_∞v

206

Ga₂

Gallium diatomic

³P_iu

207

HBBH

Diborane(2)

³Σ_G

D_∞h

208

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

209

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

210

B₂H₆

Diborane

¹A_g

D_2h

211

B₂H₆⁺

Diborane cation

212

Ga₂H₆

digallane

¹A_G

D_2h

213

BeC

Beryllium Carbide

³Σ^-

C_∞v

214

BeC

Beryllium Carbide

215

CaC

Calcium monocarbide

216

AlC

Aluminum carbide

⁴Σ

C_∞v

217

BSi

Boron silicide

⁴Σ

C_∞v

218

BSi

Boron silicide

²Σ

C_∞v

219

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

220

C₂

Carbon diatomic

³Σ_g^-

221

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

222

SiC

silicon monocarbide

³Σ

C_∞v

223

SiC

silicon monocarbide

¹Σ

C_∞v

224

GeC

Germanium monocarbide

¹Σ

C_∞v

225

SiGe

Silicon Germanium

226

C₂H

Ethynyl radical

²Σ

C_∞v

227

C₂H^-

Ethynyl anion

¹Σ

C_∞v

228

C₂H₂

Acetylene

¹Σ_g

D_∞h

229

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

230

C₂H₂⁺

acetylene cation

231

H₂CC^-

vinylidene anion

232

HCCH^-

acetylene anion

233

HCCH^-

acetylene anion

234

Si₂H₂

disilyne

235

Si₂H₂

disilyne

236

Si₂H₂

disilyne

237

Si₂H₂

disilyne

238

CH₃Li

methyl lithium

¹A₁

C_3v

239

CH₂BH

methyleneborane

¹A₁

C_2v

240

C₂H₃

vinyl

²A^'

C_s

241

C₂H₃^-

vinyl anion

¹A^'

C_s

242

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

243

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

244

C₂H₄

Ethylene

¹A_g

D_2h

245

C₂H₄^-

Ethylene anion

²A_g

C_2h

246

C₂H₄⁺

Ethylene cation

²B₃

D₂

247

Si₂H₄

Disilene

248

Si₂H₄

Disilene

249

Si₂H₄

Disilene

250

CH₃BH₂

methylborane

¹A^'

C_s

251

C₂H₅

Ethyl radical

²A^'

C_s

252

C₂H₆

Ethane

¹A_1g

D_3d

253

Si₂H₆

disilane

¹E_u

D_3d

254

LiN

Lithium Nitride

³Σ

C_∞v

255

LiP

Lithium monophosphide

256

LiP

Lithium monophosphide

257

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

258

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

259

MgN

Magnesium Nitride

260

MgN

Magnesium Nitride

261

Boron monophosphide

³Π

C_∞v

262

Boron monophosphide

¹Σ

C_∞v

263

AlP

Aluminum monophosphide

³Σ

C_∞v

264

AlP

Aluminum monophosphide

³Π

C_∞v

265

AlP

Aluminum monophosphide

¹Σ

C_∞v

266

GaP

Gallium monophosphide

³Σ

C_∞v

267

GaP

Gallium monophosphide

¹Σ

C_∞v

268

GaAs

Gallium arsenide

³Π

269

GaAs

Gallium arsenide

¹Σ

270

boron nitride

³Π

C_∞v

271

boron nitride

¹Σ

C_∞v

272

Cyano radical

²Σ

C_∞v

273

CN^-

cyanide anion

¹Σ

C_∞v

274

SiP

Silicon monophosphide

²Π

C_∞v

275

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

276

N₂

Nitrogen diatomic

277

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

278

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

279

Phosphorus mononitride

¹Σ

C_∞v

280

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

281

HCN

Hydrogen cyanide

¹Σ

C_∞v

282

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

283

HNC⁺

hydrogen isocyanide cation

284

HCP⁺

Phosphaethyne cation

285

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

286

LiNH₂

lithium amide

287

HBNH

Boranimine

¹Σ

C_∞v

288

CNH₂

Aminomethylidyne radical

²B₂

C_2v

289

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

290

H₂NN

Isodiazene

291

N₂H₂

(E)-diazene

¹A_g

C_2h

292

N₂H₂

(Z)-Diazene

¹A₁

C_2v

293

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

294

CH₂NH

Methanimine

¹A^'

C_s

295

CH₂NH⁺

Methanimine cation

296

CHNH₂

aminomethylene

297

CHNH₂⁺

Aminocarbene cation

298

BH₂NH₂

Boranamine

299

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

300

N₂H₄

Hydrazine

¹A

C₂

301

N₂H₄⁺

hydrazine cation

²A_G

C_2h

302

CH₃NH₂

methyl amine

¹A^'

C_s

303

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

304

SiH₃NH₂

Silane, amino

305

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

306

BH₃PH₃

borane phosphine

307

BH₃NH₃

borane ammonia

¹A₁

C_3v

308

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

309

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

310

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

311

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

312

N₂H₇⁺

ammonia ammonium dimer

313

LiO

lithium oxide

²Σ

C_∞v

314

LiS

Lithium monosulfide

²Π

C_∞v

315

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

316

NaO

sodium monoxide

²Σ

C_∞v

317

Potassium monoxide

²Σ

C_∞v

318

KO⁺

Potassium monoxide cation

³Σ

C_∞v

319

NaS

Sodium sulfide

²Π

C_∞v

320

LiSe

Lithium monoselenide

321

BeO

beryllium oxide

¹Σ

C_∞v

322

CaO

Calcium monoxide

¹Σ

C_∞v

323

CaS

Calcium sulfide

¹Σ

C_∞v

324

boron monoxide

²Σ

C_∞v

325

ScO

Scandium monoxide

²Σ

C_∞v

326

GaO

Gallium monoxide

²Σ

C_∞v

327

GaS

Gallium monosulfide

328

Carbon monoxide

¹Σ

C_∞v

329

CO^-

carbon monoxide anion

²Π

C_∞v

330

CO⁺

carbon monoxide cation

²Σ

C_∞v

331

SiO

Silicon monoxide

¹Σ

C_∞v

332

SiS

silicon monosulfide

¹Σ

C_∞v

333

TiO

Titanium monoxide

³Δ

C_∞v

334

CSe

Carbon monoselenide

¹Σ

C_∞v

335

GeO

Germanium monoxide

¹Σ

C_∞v

336

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

337

GeS

Germanium monosulfide

¹Σ

C_∞v

338

SiSe

Silicon Monoselenide

339

SiSe⁺

Silicon Monoselenide cation

340

GeSe

Germanium monoselenide

341

Nitric oxide

²Π

C_∞v

342

NO^-

nitric oxide anion

³Σ

C_∞v

343

NO⁺

nitric oxide cation

¹Σ

C_∞v

344

Mononitrogen monosulfide

²Π

C_∞v

345

Phosphorus monoxide

²Π

C_∞v

346

phosphorus sulfide

²Σ

C_∞v

347

Vanadium monoxide

⁴Σ^-

348

NSe

Nitrogen monoselenide

²Π

C_∞v

349

AsS

Arsenic monosulfide

²Π

C_∞v

350

PSe

Phosphorus monoselenide

²Π

C_∞v

351

AsSe

Arsenic monoselenide

²Π

C_∞v

352

O₂

Oxygen diatomic

³Σ_g

D_∞h

353

O₂^-

oxygen diatomic anion

²Π

D_∞h

354

O₂^--

dioxygen dianion

355

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

356

Sulfur monoxide

³Σ

C_∞v

357

Sulfur monoxide

¹Σ

C_∞v

358

SO⁺

sulfur monoxide cation

²Π

C_∞v

359

S₂

Sulfur diatomic

³Σ_g

D_∞h

360

SeO

Selenium monoxide

³Σ

C_∞v

361

TeO

Tellurium monoxide

362

Se₂

Selenium diatomic

³Σ_g

D_∞h

363

Te₂

Tellurium diatomic

364

LiOH

lithium hydroxide

¹Σ

C_∞v

365

KOH

Potassium hydroxide

¹Σ

C_∞v

366

BeOH

beryllium monohydroxide

²A^'

C_s

367

BeOH

beryllium monohydroxide

²Σ

C_∞v

368

HBO

Boron hydride oxide

¹Σ

C_∞v

369

HBS

hydrogen boron sulfide

¹Σ

C_∞v

370

COH

Hydroxymethylidyne

371

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

372

HCO

Formyl radical

²A^'

C_s

373

HCO^-

formyl anion

¹A^'

C_s

374

HCO⁺

Formyl cation

¹Σ

C_∞v

375

HNO

Nitrosyl hydride

¹A^'

C_s

376

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

377

NOH

Hydroxyimidogen

³A^"

C_s

378

NOH⁺

O-protonated nitric oxide

²A^'

C_s

379

HO₂

Hydroperoxy radical

²A^"

C_s

380

HO₂⁺

Hydroperoxy cation

³A^"

C_s

381

HSO⁺

Sulfur Monoxide, S-protonated

382

SOH

Sulfur Hydroxide

383

SOH⁺

Sulfur Monoxide, protonated

384

H₂CO

Formaldehyde

¹A₁

C_2v

385

H₂CO^-

formaldehyde anion

²A^'

C_s

386

H₂CO^-

formaldehyde anion

387

H₂CO⁺

formaldehyde cation

²B₂

C_2v

388

H₂CS

Thioformaldehyde

¹A₁

C_2v

389

H₂CS^-

thioformaldehyde anion

390

H₂CS^-

thioformaldehyde anion

391

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

392

H₂CSe

Selenoformaldehyde

393

H₂NO

nitroxide

²B₁

C_2v

394

H₂NO

nitroxide

²A^'

C_s

395

H₂O₂

Hydrogen peroxide

¹A

C₂

396

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

397

H₂OO

water oxide

398

HOSH

hydrogen thioperoxide

399

H₂S₂

Disulfane

¹A

C₂

400

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

401

H₂Se₂

hydrogen diselenide

402

CH₂OH

Hydroxymethyl radical

²A

C₁

403

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

404

CH₃O^-

methoxy anion

¹A₁

C_3v

405

CH₃O⁺

Methoxy cation

³A₁

C_3v

406

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

407

NH₂OH

hydroxylamine

¹A^'

C_s

408

NH₂OH⁺

Hydroxylamine cation

409

H₂POH

Phosphinous acid

¹A₁^'

CS trans

410

H₂POH

Phosphinous acid

¹A₁^'

CS cis

411

H₃PO

Phosphine oxide

¹A₁

C_3v

412

NH₂SH

Thiohydroxylamine

413

NH₂SH

Thiohydroxylamine

414

NH₃S

sulfidoazane

415

CH₃OH

Methyl alcohol

¹A^'

C_s

416

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

417

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

418

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

419

CH₃SH

Methanethiol

¹A^'

C_s

420

CH₃SH⁺

Methanethiol cation

²A^"

C_s

421

SiH₃OH

silanol

422

NH₂OH₂⁺

protonated hydroxylamine

423

NH₃OH⁺

N-protonated hydroxylamine

424

H₂OH₂O

water dimer

¹A^'

C_s

425

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

426

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

427

LiF

lithium fluoride

¹Σ

C_∞v

428

LiCl

lithium chloride

¹Σ

C_∞v

429

NaF

sodium fluoride

¹Σ

C_∞v

430

NaF⁺

sodium fluoride cation

²Σ

C_∞v

431

NaCl

Sodium Chloride

¹Σ

C_∞v

432

LiBr

Lithium Bromide

¹Σ

C_∞v

433

LiI

Lithium Iodide

434

NaI

Sodium Iodide

435

LiF⁺

lithium fluoride cation

²Π

C_∞v

436

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

437

TiCl

Titanium Monochloride

⁴Σ

C_∞v

438

ZnF

Zinc monofluoride

²Σ

C_∞v

439

CaBr

Calcium monobromide

440

Boron monofluoride

¹Σ

C_∞v

441

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

442

AlCl

Aluminum monochloride

¹Σ

C_∞v

443

ScF

Scandium monofluoride

¹Σ

C_∞v

444

GaF

Gallium monofluoride

¹Σ

C_∞v

445

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

446

AlBr

Aluminum monobromide

447

GaCl

Gallium monochloride

¹Σ_G

C_∞v

448

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

449

AlI

Aluminum monoiodide

450

GaBr

Gallium monobromide

451

Fluoromethylidyne

²Π

C_∞v

452

SiF

silicon monofluoride

²Π

C_∞v

453

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

454

SiCl

Clorosilylidyne

²Π

C_∞v

455

CBr

Carbon monobromide

²Π

C_∞v

456

GeF

Germanium monofluoride

²Π

C_∞v

457

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

458

GeCl

Germanium monochloride

²Π

C_∞v

459

GeCl⁺

Germanium monochloride cation

460

SiBr

Silicon monobromide

²Π

C_∞v

461

SiBr⁺

Silicon monobromide cation

462

NCl

nitrogen monochloride

³Σ

C_∞v

463

AsF

Arsenic monofluoride

³Σ

C_∞v

464

AsCl

Arsenic monochloride

³Σ

C_∞v

465

PBr

Phosphorus monobromide

466

Oxygen monofluoride

²Π

C_∞v

467

ClO

Monochlorine monoxide

²Π

C_∞v

468

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

469

Monosulfur monofluoride

²Π

C_∞v

470

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

471

SCl

sulfur monochloride

²Π

C_∞v

472

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

473

BrO

Bromine monoxide

²Π

C_∞v

474

BrO⁺

Bromine monoxide cation

475

SeF

Selenium monofluoride

²Π

C_∞v

476

SBr

Sulfur monobromide radical

477

SBr⁺

Sulfur monobromide cation

478

SeCl

Selenium monochloride

²Π

C_∞v

479

Iodine monoxide

480

SeBr

Selenium monobromide

481

BrCl

Bromine monochloride

¹Σ

C_∞v

482

F₂

Fluorine diatomic

¹Σ_g

D_∞h

483

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

484

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

485

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

486

ClF⁺

clorine monofluoride cation

²Π

C_∞v

487

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

488

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

489

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

490

BrF

Bromine monofluoride

¹Σ

C_∞v

491

Br₂

Bromine diatomic

¹Σ_g

D_∞h

492

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

493

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

494

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

495

HCF

Fluoromethylene

¹A^'

C_s

496

HCF

Fluoromethylene

³A^"

C_s

497

HSiF

fluorosilylene

498

HSiCl

Chlorosilylene

499

HSiBr

monobromosilylene

500

HOF

Hypofluorous acid

¹A^'

C_s

501

HOCl

hypochlorous acid

¹A^'

C_s

502

HOCl⁺

hypochlorous acid cation

503

HOBr

Hypobromous acid

¹A^'

C_s

504

HOI

Hypoiodous acid

505

F₂H⁺

Fluorine, protonated

¹A^'

C_s

506

ClFH⁺

Chlorine fluoride, F-protonated

507

FClH⁺

Chlorine fluoride, Cl-protonated

508

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

509

CH₂Br

bromomethyl radical

510

CH₂F

fluoromethyl radical

²A

C_s

511

CH₂F⁺

fluoromethyl cation

512

CH₂Cl⁺

chloromethyl cation

513

CH₂Cl

chloromethyl radical

²A^'

C_s

514

CH₂Cl

chloromethyl radical

²B₁

C_2v

515

NH₂Cl

chloramine

¹A^'

C_s

516

CH₃F⁺

methyl fluoride cation

517

CH₃F

Methyl fluoride

¹A₁

C_3v

518

CH₃Cl

Methyl chloride

¹A₁

C_3v

519

CH₃Cl⁺

Methyl chloride cation

520

SiH₃F

monofluorosilane

¹A₁

C_3v

521

SiH₃Cl

chlorosilane

¹A₁

C₁

522

CH₃Br

methyl bromide

¹A₁

C_3v

523

GeH₃F

monofluorogermane

524

GeH₃Cl

monochlorogermane

525

SiH₃Br

bromosilane

¹A₁

C_3v

526

SiH₃I

Silyl Iodide

527

NH₃Cl⁺

protonated monochloroammonia

528

CH₃ClH⁺

methyl chloride, protonated

529

NH₄Cl

Ammonium chloride

530

LiNe⁺

Lithium Neon cation

531

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

532

Ar₂

Argon diatomic

¹S_g

D_∞h

533

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

534

Li₃

Lithium trimer

²B₂

C_2v

535

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

536

C₃

carbon trimer

¹Σ_g

D_∞h

537

C₃

carbon trimer

¹A₁

C_2v

538

SiC₂

Silicon dicarbide

539

C₃H₃

cyclopropenyl radical

²A^'

C_s

540

C₃H₄

cyclopropene

¹A₁

C_2v

541

CH₂CCH₂

allene

¹A₁

D_2d

542

CH₃CCH

propyne

¹A^'

C_3v

543

C₃H₅

Allyl radical

²A^"

C_s

544

C₃H₆

Cyclopropane

¹A₁^'

D_3h

545

CH₂CHCH₃

Propene

¹A^'

C_s

546

C₃H₇

n-Propyl radical

²A^"

C₁

547

C₃H₇⁺

cyclopropane, protonated

548

CH₃CHCH₃

Isopropyl radical

²A

C₂

549

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

550

C₃H₈

Propane

¹A₁

C_2v

551

Si₃H₈

trisilane

552

LiCN

lithium cyanide

¹Σ

C*V LiCN

553

LiCN

lithium cyanide

¹A^'

C_s

554

LiCN

lithium cyanide

¹Σ

C*V LiNC

555

NaCN

Sodium Cyanide

¹Σ

C_∞v

556

NaCN

Sodium Cyanide

¹A

C_s

557

NaCN

Sodium Cyanide

¹Σ

C_∞v

558

KCN

Potassium cyanide

¹Σ

C_∞v

559

KCN

Potassium cyanide

¹Σ

C_∞v

560

KCN

Potassium cyanide

¹A^'

C_s

561

ZnCN

Zinc monocyanide

²Σ

C_∞v

562

ZnNC

Zinc isocyanide

²Σ

C_∞v

563

AlCN

Aluminum monocyanide

564

AlNC

Aluminum isocyanide

565

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

566

CNN

Diazocarbene

567

NCN

Cyanoimidogen

³Σ_g

D_∞h

568

NCN

Cyanoimidogen

¹Σ_g

D_∞h

569

N₃

azide radical

²Π_g

D_∞h

570

N₃⁺

azide cation

³Σ_g

D_∞h

571

N₃⁺

azide cation

³Σ

C_∞v

572

HCCN

cyanomethylene

³A^"

C_s

573

HCCN

cyanomethylene

³Σ

C_∞v

574

HCCN

cyanomethylene

575

HN₃

hydrogen azide

¹A^'

C_s

576

HN₃⁺

Hydrazoic acid cation

577

HNCNH

diiminomethane

¹A

C₂

578

NH₂CN

cyanamide

¹A₁

C_2v

579

HNNNH⁺

1,2-Triazadienium

580

NH₂NN⁺

hydrazoic acid, protonated

581

CH₃CN

Acetonitrile

¹A₁

C_3v

582

CH₃CN^-

acetonitrile anion

²E

C_3v

583

CH₃CN^-

acetonitrile anion

²A^'

C_s

584

CHNCH₂

2H-Azirine

585

CHNHCH

1H-Azirine

586

H₂CCNH

Ethenimine

587

H₂CNCH

methyleneaminomethylene

588

HCCNH₂

Ethynamine

589

HCNCH₂⁺

2H-Azirine cation

590

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

591

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

592

NH₂CNH⁺

cyanamide, cn protonated

593

NH₃CN⁺

cyanamide, amine protonated

594

CH₂CHNH

vinylazine

²A^"

CS cis

595

CH₂CHNH

vinylazine

²A^"

CS trans

596

CH₃CHNH

ethanimine

¹A^'

CS NH down

597

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

598

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

599

CH₃CH₂NH₂

Ethylamine

600

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

601

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

602

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

603

Li₂O

dilithium oxide

¹Σ_g

D_∞h

604

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

605

Li₂S

dilithium sulfide

¹A₁

C_2v

606

Na₂O

disodium monoxide

¹Σ_g

Linear

607

Na₂O

disodium monoxide

¹A₁

C_2v

608

Na₂S

Sodium sulfide

609

Na₂S

Sodium sulfide

610

LiO₂

Lithium dioxide

611

NaO₂

Sodium superoxide

612

CCO

Dicarbon monoxide

³Σ

C_∞v

613

CCO

Dicarbon monoxide

¹Π

C_∞v

614

NCO

isocyanato radical

²Π

C_∞v

615

N₂O

Nitrous oxide

¹Σ

C_∞v

616

N₂O^-

Nitrous oxide anion

²A^'

C_s

617

CO₂

Carbon dioxide

¹Σ_g

D_∞h

618

OCS

Carbonyl sulfide

¹Σ

C_∞v

619

CS₂

Carbon disulfide

¹Σ_g

D_∞h

620

TiO₂

Titanium dioxide

¹A₁

C_2v

621

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

622

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

623

OCSe

Carbonyl selenide

¹Σ

C_∞v

624

SCSe

Carbon sulfide selenide

625

CSe₂

Carbon diselenide

¹A₁

D_∞h

626

SCTe

Carbon sulfide Telluride

627

NO₂

Nitrogen dioxide

²A₁

C_2v

628

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

629

NSO

sulfinyl amidogen

630

SNO

Nitrogen oxide sulfide

631

O₃

Ozone

¹A₁

C_s

632

SO₂

Sulfur dioxide

¹A₁

C_2v

633

SSO

Disulfur monoxide

¹A^'

C_s

634

S₃

Sulfur trimer

¹A₁

C_2v

635

S₃

Sulfur trimer

636

S₃⁺

Sulfur trimer cation

²B₂

C_2v

637

SeO₂

Selenium dioxide

¹A₁

C_2v

638

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

639

TeO₂

Tellurium Dioxide

640

HCCO

ketenyl radical

²Π

C_∞v

641

HCCO

ketenyl radical

²A^"

C_s

642

HCNO

fulminic acid

¹Σ

C_∞v

643

HCNO

fulminic acid

¹A^'

C_s

644

HNCS

Isothiocyanic acid

645

HNCS

Isothiocyanic acid

646

HSCN

thiocyanic acid

¹A^'

C_s

647

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

648

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

649

HOCO

Hydrocarboxyl radical

¹A^'

cis

650

HOCO

Hydrocarboxyl radical

¹A^'

trans

651

O₃H⁺

protonated ozone

¹A^'

C_s

652

O₃H⁺

protonated ozone

653

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

654

C₂H₂O

Oxirene

¹A₁

C_2v

655

CH₂CO

Ketene

¹A₁

C_2v

656

CH₂CS

Thioketene

657

Be(OH)₂

Beryllium hydroxide

658

Be(OH)₂

Beryllium hydroxide

659

Be(OH)₂

Beryllium hydroxide

660

NH₂NO

Nitrosamide

¹A

C₁

661

H₂COO

Dioxymethyl radical

²A^'

C_s

662

H₂COO⁺

dioxymethyl cation

²A^'

C_s

663

HCOOH

Formic acid

¹A^'

C_s

664

HCOOH

Formic acid

665

HSSSH

trisulfane

¹A^'

C_s

666

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

667

BH₃CO

Borane carbonyl

¹A₁

C_3v

668

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

669

CH₂COH⁺

ketene, protonated

670

CH₂NOH

formaldoxime

¹A^'

C_s

671

CH₃NO

nitrosomethane

¹A^'

C_s

672

CNOH₃

1,2-oxaziridine

¹A

C₁

673

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

674

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

675

CHSNH₂

thioformamide

676

NHCHSH

Methanimidothioic acid

677

C₂H₄O

Ethylene oxide

¹A₁

C_2v

678

C₂H₄O⁺

ethylene oxide cation

679

CH₃CHO

Acetaldehyde

¹A^'

C_s

680

CH₃CHO⁺

acetaldehyde cation

681

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

682

C₂H₄S

Thiirane

¹A₁

C_2v

683

CH₂CHSH

Ethenethiol

684

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

685

NH₂CHOH⁺

Formamide, O-protonated

686

CH₃SSH

Hydrogen methyl disulfide

687

HSCH₂SH

Methanedithiol

688

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

689

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

690

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

691

NH₂CH₂OH

aminomethanol

692

CH₃CH₂OH

Ethanol

¹A^'

C_s

693

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

694

CH₃CH₂SH

ethanethiol

¹A^'

C_s

695

CH₃CH₂SH

ethanethiol

¹A

C₁

696

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

697

CH₃SCH₃⁺

dimethyl sulfide cation

698

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

699

CuF₂

Copper difluoride

²Π_g

D_∞h

700

CNF

iso cyanogen fluoride

¹Σ

C_∞v

701

BrCN

Cyanogen bromide

¹Σ

C_∞v

702

ICN

Cyanogen iodide

¹Σ

C_∞v

703

FBO

Boron monofluoride monoxide

704

BeBr₂

Beryllium bromide

705

CaBr₂

Calcium dibromide

706

FCO

Carbonyl fluoride

²A^'

C_s

707

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

708

ClCO

carbonyl monochloride

²A^'

C_s

709

BF₂

Boron difluoride radical

²A₁

C_2v

710

FNO

Nitrosyl fluoride

¹A^'

C_s

711

ClNO

Nitrosyl chloride

¹A^'

C_s

712

FNS

Thionitrosyl fluoride

¹A^'

C_s

713

FSN

Thiazyl fluoride

¹A^'

C_s

714

OPCl

Phosphorus oxychloride

715

INO

Nitrosyl iodide

¹A^'

C_s

716

CF₂

Difluoromethylene

¹A₁

D_∞h

717

CFCl

chlorofluoromethylene

¹A^'

C_s

718

SiF₂

Silicon difluoride

¹A₁

C_2v

719

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

720

GeCl₂

Germanium dichloride

¹A₁

C_2v

721

CBr₂

dibromomethylene

¹A₁

C_2v

722

CBr₂

dibromomethylene

³B₁

C_2v

723

FOO⁺

Fluorine dioxide cation

724

OClO

Chlorine dioxide

²B₁

D_∞h

725

OClO^-

Chlorine dioxide anion

¹A^'

C_s

726

ClSO

Sulfur chloride oxide

²A^"

C_s

727

BrOO

Bromine dioxide

728

OBrO

Bromine dioxide radical

²B₁

C_2v

729

PF₂

Phosphorus difluoride

730

PF₂⁺

Phosphorus difluoride cation

731

FClO

chlorosyl fluoride

¹A^'

C_s

732

ClOF

Chlorine hypofluorite

¹A^'

C_s

733

SF₂

sulfur difluoride

¹A₁

C_2v

734

SCl₂

Sulfur dichloride

¹A₁

C_2v

735

SeF₂

Selenium difluoride

736

SeCl₂

Selenium Dichloride

737

SBr₂

Sulfur dibromide

738

SeBr₂

Selenium dibromide

739

Br₃^-

tribromide anion

740

I₃^-

triiodide

741

SFCl

Sulfur chloride fluoride

742

HCCF

Fluoroacetylene

¹Σ

C_∞v

743

HCCCl

Chloroacetylene

¹Σ

C_∞v

744

HCCBr

bromoacetylene

¹Σ

C_∞v

745

HFCO⁺

formyl fluoride cation

²A^'

C_s

746

CHCl₂

dichloromethyl radical

²B₁

C_2v

747

CHCl₂

dichloromethyl radical

²A^'

C_s

748

CHF₂

difluoromethyl radical

²A

C_s

749

CHF₂⁺

difluoromethyl cation

750

CHFCl

Chlorofluoromethyl radical

751

CHFCl⁺

Chlorofluoromethyl cation

752

CHCl₂⁺

dichloromethyl cation

753

CHBr₂

dibromomethyl radical

754

NHF₂

difluoramine

755

NHCl₂

dichloroamine

756

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

757

SiH₂F₂

difluorosilane

758

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

759

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

760

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

761

CH₂FI

fluoroiodomethane

762

CH₂Br₂

dibromomethane

¹A₁

C_2v

763

CH₂ClI

chloroiodomethane

764

CH₂I₂

Diiodomethane

765

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

766

CH₃MgBr

Methyl Magnesium Bromide

767

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

768

C₂H₃I

Vinyl iodide

769

CH₂FOH

fluoromethanol

770

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

771

CHClCH₃

1-chloroethyl radical

²A

C₁

772

C₂H₅Br

Ethyl bromide

¹A^'

C_s

773

C₂H₅I

Ethyl iodide

774

XeF₂

Xenon difluoride

775

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

776

C₄

Carbon tetramer

³Σ_g

D_∞h

777

C₄

Carbon tetramer

778

C₄H₂

Diacetylene

¹Σ_g

D_∞h

779

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

780

C₄H₄

Tetrahedrane

781

C₄H₆

1-Methylcyclopropene

¹A

C₁

782

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

783

C₄H₈

methylcyclopropane

¹A^'

C_s

784

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

785

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

786

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

787

Li₃N

trilithium nitride

¹A^'

D_3h

788

Li₃N

trilithium nitride

¹A₁

C_3v

789

C₂N₂

Cyanogen

¹Σ_g

D_∞h

790

As₄

Arsenic tetramer

¹A₁

T_d

791

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

792

H₂CNCN

cyanamide, methylene

793

HNCCNH

Ethenediimine

794

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

795

CH₃N₃

methyl azide

¹A^'

C_s

796

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

797

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

798

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

799

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

800

C₂H₅CN

ethyl cyanide

¹A^'

C_s

801

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

802

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

803

H₂NCHCHNH₂

diaminoethylene

804

CH₇N₃

triaminomethane

805

C₄H₈

cyclobutane

¹A₁

D_2d

806

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

807

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

808

N(SiH₃)₃

trisilylamine

809

(CH₃)₃NH⁺

protonated trimethyl amine

810

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

811

K₂O₂

dipotassium dioxide

812

C₃O

Tricarbon monoxide

¹Σ

C_∞v

813

ONNO

NO dimer

¹A_g

trans C2H

814

ONNO

NO dimer

¹A₁

cis C2V

815

S₂N₂

Disulfur dinitride

¹A_G

D_2h

816

CO₃

Carbon trioxide

¹A₁

C_2v

817

CS₃^--

Carbonotrithioate

818

NO₃^-

nitrate anion

¹A₁^'

D_3h

819

SO₃

Sulfur trioxide

¹A₁^'

D_3h

820

SO₃^--

Sulfate dianion

821

S₄

Sulfur tetramer

822

S₄

Sulfur tetramer

823

S₄

Sulfur tetramer

824

TeO₃

Tellurium trioxide

825

HNO₃

Nitric acid

¹A^'

C_s

826

NH₂NO₂

nitramide

¹A^'

C_s

827

C₃H₂O

Propadienal

828

C₃H₂O

Propadienal

829

C₂H₂O₂

Ethanedial

¹A_g

C_2h

830

H₂SO₃

Sulfurous acid

¹A^'

C_s

831

C₂H₃NO

Nitrosoethylene

832

CH₃NCO

methylisocyante

833

HOCH₂CN

cyanomethanol

834

CH₃NO₂

Methane, nitro-

¹A^'

C_s

835

NH₂COOH

Carbamic acid

¹A^'

C_s

836

NH₂COOH

Carbamic acid

¹A

C₁

837

H₃AlO₃

Aluminum hydroxide

838

CH₂CHCHO

Acrolein

¹A^'

C_s

839

CH₂CHCHO

Acrolein

840

NH₂CONH₂

Urea

¹A

C₂

841

NH₂CONH₂

Urea

¹A^'

C_s

842

NH₂CONH₂

Urea

¹A₁

C_2v

843

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

844

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

845

CH₃COCH₂

Acetonyl radical

²A^"

C_s

846

CH₂C(OH)NH₂

1-amino vinyl alchohol

847

CH₃C(OH)=NH

Ethaninidic acid

848

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

849

HCONHCH₃

N-methylformamide

¹A^'

CS cis

850

HCONHCH₃

N-methylformamide

¹A^'

CS trans

851

CH₃CSNH₂

Ethanethioamide

852

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

853

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

854

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

855

C₃H₅OH

Cyclopropanol

¹A

C₁

856

C₃H₆O

2-Propen-1-ol

¹A

C₁

857

C₃H₆O

Acetone enol

¹A^'

C_s

858

C₃H₆O

Oxetane

¹A₁

C_2v

859

C₃H₆O

Oxetane

¹A^'

C_s

860

CH₃CH₂CHO

Propanal

¹A^'

C_s

861

CH₃COCH₃

Acetone

¹A₁

C_2v

862

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

863

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

864

C₃H₇OH

1-Propanol

865

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

866

Li₂F₂

Lithium fluoride dimer

867

FNO₂

Nitryl fluoride

¹A₁

C_2v

868

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

869

ClONO

chlorine nitrite

¹A^'

CS cis

870

CF₂O

Carbonic difluoride

¹A₁

C_2v

871

CF₂O⁺

Carbonic difluoride cation

872

BF₃⁺

boron trifluoride cation

²B₂

C_2v

873

BF₃⁺

boron trifluoride cation

874

BClF₂

Chlorodifluoroborane

875

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

876

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

877

BCl₃⁺

Boron Trichloride cation

878

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

879

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

880

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

881

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

882

CF₂Cl

difluorochloromethyl radical

883

SiF₃

Silicon trifluoride radical

²A₁

C_3v

884

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

885

CFCl₂

dichlorofluoromethyl radical

886

CBr₃

tribromomethyl radical

887

ClO₂F

Chloryl fluoride

¹A^'

C_s

888

ClOOCl

Dichlorine dioxide

¹A

C₂

889

SSCl₂

Thiothionyl chloride

890

NF₃

Nitrogen trifluoride

¹A₁

C_3v

891

NCl₃

nitrogen trichloride

¹A₁

C_3v

892

SbF₃

Antimony Trifluoride

893

AsCl₃

Arsenous trichloride

¹A₁

C_3v

894

SbCl₃

Antimony Trichloride

895

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

896

NI₃

Nitrogen triiodide

897

PI₃

Phosphorus triiodide

898

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

899

ClF₃

Chlorine trifluoride

¹A₁

C_2v

900

IF₃

iodone trifluoride

901

HClO₃

Chloric Acid

¹A^'

C_s

902

HClO₃

Chloric Acid

¹A

C₁

903

CHF₃

Methane, trifluoro-

¹A₁

C_3v

904

SiHF₃

trifluorosilane

905

CHCl₃

Chloroform

¹A₁

C_3v

906

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

907

CHFClBr

fluorochlorobromomethane

¹A

C₁

908

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

909

CHF₂I

difluoroiodomethane

910

CHBr₂F

dibromofluoromethane

911

CHFClI

fluorochloroiodomethane

912

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

913

AsF₃H⁺

Arsenic trifluoride, protonated

914

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

915

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

916

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

917

CHBrCHBr

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

918

CHBrCHBr

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

919

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

920

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

921

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

922

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

923

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

924

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

925

CH₂BrCH₂Cl

1-bromo-2-chloroethane

926

CH₂BrCH₂Cl

1-bromo-2-chloroethane

927

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

928

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

929

CH₂CHCH₂F

Allyl Fluoride

930

CH₂CHCH₂F

Allyl Fluoride

931

CH₃CHCHF

trans-1-Fluoro-1-propene

932

CH₂FCH₂OH

2-fluoroethanol

933

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

934

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

935

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

936

CH₂FCH₂CH₃

1-Fluoropropane

937

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

938

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

939

B₅H₉

pentaborane9

940

C₅H₄

pentatetraene

941

C₅H₆

Propellane

¹A₁

D_3h

942

C₅H₈

Bicyclo[1.1.1]pentane

943

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

944

CH₂N₄

1H-Tetrazole

¹A^'

C_s

945

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

946

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

947

C₄H₄N

pyrrolide radical

²A₂

C_2v

948

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

949

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

950

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

951

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

952

C₄H₅N

Pyrrole

¹A₁

C_2v

953

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

954

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

955

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

956

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

957

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

958

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

959

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

960

B₂O₃

diboron trioxide

961

B₂O₃

diboron trioxide

962

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

963

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

964

ONONO

Nitrosyl nitrite

¹A₁

C_2v

965

CHOOCHO

diformyl ether

966

C₃H₃NO

Isoxazole

¹A^'

C_s

967

C₃H₃NO

Oxazole

¹A^'

C_s

968

C₃H₃NS

Thiazole

969

C₄H₄O

Furan

¹A₁

C₂

970

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

971

C₄H₄Se

selenophene

972

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

973

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

974

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

975

CH₂CHSCHCH₂

Divinyl sulfide

976

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

977

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

978

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

979

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

980

C₄H₁₀O

Methyl propyl ether

¹A

C₁

981

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

982

C₄H₉SH

1-Butanethiol

983

BrONO₂

Bromine nitrate

¹A^'

C_s

984

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

985

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

986

TiF₄

Titanium tetrafluoride

¹A₁

T_d

987

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

988

GeF₄

Germanium tetrafluoride

¹A₁

T_d

989

CCl₄

Carbon tetrachloride

¹A₁

T_d

990

CBrCl₂F

bromodichlorofluoromethane

991

CBr₂ClF

dibromochlorofluoromethane

992

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

993

CCl₃I

trichloroiodomethane

994

CFBr₃

fluorotribromomethane

¹A₁

C_3v

995

CFClBrI

fluorochlorobromoiodomethane

996

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

997

CF₂I₂

difluorodiiodomethane

998

CBr₄

Carbon tetrabromide

¹A₁

T_d

999

CCl₂I₂

dichlorodiiodomethane

1000

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1001

GeBr₄

Germanium tetrabromide

1002

CI₄

tetraiodomethane

1003

SiI₄

silicon tetraiodide

1004

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1005

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1006

SeF₄

Selenium tetrafluoride

1007

SCl₄

Sulfur tetrachloride

1008

CH₂ClCCCl

1,3-dichloropropyne

1009

CHCl₂CCH

3,3-dichloropropyne

1010

CHCl₂CHO

dichloroacetaldehyde

1011

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1012

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1013

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1014

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1015

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1016

CH₂FCH₂CH₂F

1,3-difluoropropane

1017

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1018

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1019

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1020

XeF₄

Xenon tetrafluoride

1021

C₂H₂N₂O

Furazan

1022

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1023

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1024

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1025

C₆H₆

Prismane

1026

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1027

C₆H₆

Benzene

¹A_1g

D_6h

1028

C₆H₆

Benzvalene

¹A₁

C_2v

1029

C₆H₆

Dewar Benzene

1030

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1031

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1032

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1033

C₆H₈

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

¹A^'

C_2h

1034

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1035

C₆H₁₀

3-Hexyne

¹A₁

C_2v

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

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1043

C₃H₂O₃

vinylene carbonate

1044

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1045

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1046

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1047

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1048

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1049

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1050

C₅H₆O

2H-Pyran

1051

C₅H₆O

Pentadienal

1052

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1053

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1054

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1055

C₅H₈O

Cyclopentanone

¹A

C₂

1056

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1057

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1058

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1059

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1060

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1061

C₄F₂

difluorobutadiyne

1062

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1063

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1064

C₂ClF₃

Ethene, chlorotrifluoro-

1065

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1066

CFClCClF

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

¹A_G

C_2h

1067

CFClCFCl

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

¹A₁

C_2v

1068

C₂Br₄

tetrabromoethene

1069

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1070

SiF₅^-

silicon pentafluoride anion

1071

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1072

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1073

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1074

IF₅

pentafluoroiodine

1075

CHFClCHClF

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

¹A_G

C_i

1076

CHFClCHFCl

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

¹A

C₂

1077

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1078

CHCl₂CHCl₂

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

1079

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1080

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

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

C₈H₈

cubane

¹A_1G

O_h

1105

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1106

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1107

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1108

S₄N₄

Tetrasulfur tetranitride

1109

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1110

C₅H₉NO₂

Proline

¹A

C₁

1111

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1112

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1113

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1114

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1115

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1116

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1117

C₆H₄Cl₂

1,4-dichlorobenzene

1118

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1119

C₉H₂₀

Nonane

¹A₁

C_2v

1120

C(CN)₄

tetracyanomethane

¹A₁

T_d

1121

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1122

C₃F₆

hexafluoropropene

1123

C₈H₁₈O

1-Octanol

1124

C₁₀H₈

Azulene

¹A₁

C_2v

1125

C₁₀H₈

naphthalene

¹A_g

D_2h

1126

C₁₀H₁₀

bullvalene

1127

C₁₀H₂₂

Decane

¹A_G

C_2h

1128

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1129

C₁₂H₈

biphenylene

¹A_g

D_2h

1130

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1131

S₂F₁₀

disulphur decafluoride

1132

C₁₃H₁₀

Fluorene

1133

C₁₄H₁₄

Bibenzyl

¹A

C₂

1134

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1135

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1136

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1137

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH	Lithium Hydride	lih
21	LiH^-	lithium hydride anion	lih-
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH^-	berylium monohydride anion	beh-
39	BeH⁺	beryllium monohydride cation	beh+
40	MgH^-	magnesium monohydride anion	mgh-
41	MgH⁺	magnesium monohydride cation	mgh+
42	ZnH	Zinc monohydride	znh
43	CaH₂	Calcium Hydride	cah2
44	ZnH₂	Zinc hydride	znh2
45	B	Boron atom	b
46	B^-	Boron atom anion	b-
47	B⁺	Boron atom cation	b+
48	BH^-	boron monohydride anion	bh-
49	BH⁺	boron monohydride cation	bh+
50	AlH	aluminum monohydride	alh
51	AlH^-	aluminum monohydride anion	alh-
52	AlH⁺	aluminum monohydride cation	alh+
53	BH₂	boron dihydride	bh2
54	BH₂^-	boron dihydride anion	bh2-
55	BH₂⁺	Boron dihydride cation	bh2+
56	AlH₂	aluminum dihydride	alh2
57	AlH₂^-	aluminum dihydride anion	alh2-
58	AlH₂⁺	aluminum dihydride cation	alh2+
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃⁺	aluminum trihydride cation	alh3+
61	AlH₄^-	Aluminum tetrahydride anion	alh4-
62	C^-	Carbon atom anion	c-
63	C⁺	Carbon atom cation	c+
64	Si	Silicon atom	si
65	Si⁺	Silicon atom cation	si+
66	Ti	Titanium atom	ti
67	Ti^-	Titanium atom anion	ti-
68	Ti⁺	Titanium atom cation	ti+
69	CH^-	methylidyne anion	ch-
70	CH⁺	Methylidyne cation	ch+
71	SiH^-	silicon monohydride anion	sih-
72	SiH₂^-	silicon dihydride anion	sih2-
73	SiH₂⁺	silicon dihydride cation	sih2+
74	GeH₂^-	germylene anion	geh2-
75	SiH₃^-	Silyl anion	sih3-
76	CD₄	methane-d4	cd4
77	CH₂D₂	methane-d2	ch2d2
78	CH₃D	methane-d	ch3d
79	CH₄⁺	Methane cation	ch4+
80	CHD₃	methane-d3	chd3
81	SiH₄⁺	Silane cation	sih4+
82	N^-	Nitrogen atom anion	n-
83	N⁺	Nitrogen atom cation	n+
84	P^-	Phosphorus atom anion	p-
85	P⁺	Phosphorus atom cation	p+
86	NH	Imidogen	nh
87	NH^-	Imidogen anion	nh-
88	NH⁺	imidogen cation	nh+
89	PH^-	phosphorus monohydride anion	ph-
90	PH⁺	phosphorus monohydride cation	ph+
91	AsH⁺	Arsenic monohydride cation	ash+
92	ND₂	Amidogen-d2	nd2
93	NH₂^-	amino anion	nh2-
94	PH₂	Phosphino radical	ph2
95	PH₂^-	Phosphino anion	ph2-
96	PH₂⁺	Phosphino cation	ph2+
97	AsH₂	Arsenic dihydride	ash2
98	AsH₂⁺	Arsenic dihydride cation	ash2+
99	ND₃	Ammonia-d3	nd3
100	O^-	Oxygen atom anion	o-
101	O⁺	Oxygen atom cation	o+
102	Cr	Chromium atom	cr
103	DO	Hydroxyl-d	od
104	DS	Mercapto-d	ds
105	D₂O	Deuterium oxide	d2o
106	D₂S	Hydrogen sulfide-d2	d2s
107	Mn	Manganese atom	mn
108	I	Iodine atom	iodine
109	DF	Hydrofluoric acid-d	df
110	DCl	Hydrochloric acid-d	dcl
111	HI	Hydrogen iodide	hi
112	HI⁺	Hydrogen iodide cation	hi+
113	H₂F⁺	dihydrogen fluoride cation	h2f+
114	H₂I⁺	Iodonium	h2i+
115	Ne^-	Neon atom anion	ne-
116	Ne⁺	Neon atom cation	ne+
117	Ar	Argon atom	ar
118	Ar^-	Argon atom anion	ar-
119	Ar⁺	Argon atom cation	ar+
120	Fe	Iron atom	fe
121	NeH⁺	neon hydrogen cation	neh+
122	Co	Cobalt atom	cobalt
123	Ni	Nickel atom	ni
124	Li₂	Lithium diatomic	li2
125	Li₂^-	lithium diatomic anion	li2-
126	NaLi^-	lithium sodium anion	lina-
127	NaLi⁺	lithium sodium cation	lina+
128	LiK	Lithium Potassium	lik
129	NaK	Sodium Potassium	nak
130	K₂	Potassium diatomic	k2
131	Cu₂	Copper diatomic	cu2
132	LiBe	Lithium Beryllium	libe
133	LiMg	Lithium magnesium	limg
134	NaBe	Sodium Beryllium	nabe
135	NaMg	Sodium Magnesium	namg
136	Be₂^-	Beryllium diatomic anion	be2-
137	Be₂⁺	Beryllium diatomic cation	be2+
138	Mg₂^-	magnesium diatomic anion	mg2-
139	Mg₂⁺	magnesium diatomic cation	mg2+
140	B₂^-	Boron diatomic anion	b2-
141	Al₂	Aluminum diatomic	al2
142	Al₂^-	aluminum diatomic anion	al2-
143	Al₂⁺	aluminum diatomic cation	al2+
144	LiBH₄	Lithium borohydride	libh4
145	Al₂H₆	dialane	al2h6
146	LiC	Lithium Carbide	lic
147	BC	boron monocarbide	bc
148	BC^-	boron monocarbide anion	bc-
149	BC⁺	boron monocarbide cation	bc+
150	C₂^-	carbon diatomic anion	c2-
151	SiC^-	silicon monocarbide anion	sic-
152	SiC⁺	silicon monocarbide cation	sic+
153	Si₂	Silicon diatomic	si2
154	Si₂^-	silcon diatomic anion	si2-
155	Si₂⁺	silcon diatomic cation	si2+
156	Ge₂	Germanium diatomic	ge2
157	C₂H⁺	Ethynyl cation	c2h+
158	ZnCH₂	Zinc methylene	znch2
159	CCH₂	vinylidene	vinylidene
160	CuCH₃	monomethyl copper	cuch3
161	ZnCH₃	Zinc monomethyl	znch3
162	CH₃CH	methylmethylene	ch3ch
163	CH₂SiH₂	silaethylene	ch2sih2
164	C₂H₅^-	Ethyl anion	c2h5-
165	C₂H₅⁺	Ethyl cation	c2h5+
166	C₂H₆⁺	ethane cation	c2h6+
167	CH₃SiH₃	methyl silane	ch3sih3
168	GeH₃CH₃	methyl germane	geh3ch3
169	C₂H₇⁺	Ethane, protonated	c2h7+
170	LiN⁺	Lithium Nitride cation	lin+
171	BeN	Beryllium mononitride	ben
172	BeN^-	Beryllium mononitride anion	ben-
173	BN^-	boron nitride anion	bn-
174	AlN^-	aluminum mononitride anion	aln-
175	AlN⁺	aluminum mononitride cation	aln+
176	GaN	Gallium mononitride	gan
177	BN⁺	boron nitride cation	bn+
178	AlN	Aluminum nitride	aln
179	CN⁺	Cyano cation	cn+
180	CP	Carbon monophosphide	cp
181	CP^-	carbon monophosphide anion	cp-
182	CP⁺	carbon monophosphide cation	cp+
183	SiN	Silicon nitride	sin
184	SiN^-	silicon mononitride anion	sin-
185	SiN⁺	silicon mononitride cation	sin+
186	SiP^-	Silicon monophosphide anion	sip-
187	SiP⁺	Silicon monophosphide cation	sip+
188	TiN	Titanium mononitride	tin
189	PN^-	phosphorus nitride anion	pn-
190	PN⁺	phosphorus nitride cation	pn+
191	P₂^-	phosphorus diatomic anion	p2-
192	P₂⁺	phosphorus diatomic cation	p2+
193	AsN	Arsenic mononitride	asn
194	AsP	Arsenic monophosphide	asp
195	SbN	Antimony nitride	sbn
196	As₂	Arsenic diatomic	as2
197	HNB	hydrogen nitrogen boron	hnb
198	HNC	hydrogen isocyanide	hnc
199	HCN^-	Hydrogen cyanide anion	hcn-
200	HCP	Phosphaethyne	hcp
201	NNH	Dinitrogen monohydride	nnh
202	HPO	Hydrogen phosphorus oxide	hpo
203	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
204	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
205	H₂CN⁺	hydrocyanonium cation	h2cn+
206	HCNH	methyleneazane	hcnh
207	HCNH⁺	N-protonated HCN	hcnh+
208	CH₂PH	Phosphaethene	ch3p
209	P₂H₄	Diphosphine	p2h4
210	CH₃PH₂	Methyl phosphine	ch3ph2
211	CH₃NH₃⁺	protonated methylamine	ch3nh3+
212	LiO^-	lithium oxide anion	lio-
213	LiO⁺	lithium oxide cation	lio+
214	NaO^-	sodium oxide anion	nao-
215	NaO⁺	sodium oxide cation	nao+
216	CuO	Copper Monoxide	cuo
217	BeO^-	Beryllium monoxide anion	beo-
218	BeO⁺	Beryllium monoxide cation	beo+
219	BeS	beryllium sulfide	bes
220	MgO	magnesium oxide	mgo
221	MgO^-	magnesium oxide anion	mgo-
222	MgO⁺	magnesium oxide cation	mgo+
223	MgS	magnesium sulfide	mgs
224	MgS^-	magnesium sulfide anion	mgs-
225	MgS⁺	magnesium sulfide cation	mgs+
226	ZnO	zinc monoxide	zno
227	ZnS	Zinc sulfide	zns
228	BeS^-	Beryllium monosulfide anion	bes-
229	BeS⁺	Beryllium monosulfide cation	bes+
230	BO^-	boron monoxide anion	bo-
231	AlO	Aluminum monoxide	alo
232	AlO^-	Aluminum monoxide anion	alo-
233	AlO⁺	aluminum monoxide cation	alo+
234	BS	boron sulfide	bs
235	BS^-	boron monosulfide anion	bs-
236	BS⁺	boron monosulfide cation	bs+
237	AlS	Aluminum sulfide	als
238	AlS^-	aluminum monosulfide anion	als-
239	AlS⁺	aluminum monosulfide cation	als+
240	BO⁺	boron monoxide cation	bo+
241	CS	carbon monosulfide	cs
242	CS^-	carbon monosulfide anion	cs-
243	CS⁺	carbon monosulfide cation	cs+
244	SiO^-	silicon monoxide anion	sio-
245	SiO⁺	silicon monoxide cation	sio+
246	SiS^-	silicon monosulfide anion	sis-
247	SiS⁺	silicon monosulfide cation	sis+
248	CSe^-	Carbon monoselenide anion	cse-
249	CSe⁺	Carbon monoselenide cation	cse+
250	NS^-	nitrogen sulfide anion	ns-
251	NS⁺	nitrogen sulfide cation	ns+
252	PO^-	phosphorus monoxide anion	po-
253	PO⁺	phosphorus monoxide cation	po+
254	PS^-	phosphorus monosulfide anion	ps-
255	PS⁺	phosphorus monosulfide cation	ps+
256	AsO	Arsenic monoxide	aso
257	SO^-	sulfur monoxide anion	so-
258	S₂^-	sulfur diatomic anion	s2-
259	S₂⁺	sulfur diatomic cation	s2+
260	SeO^-	selenium monoxide anion	seo-
261	SeO⁺	selenium monoxide cation	seo+
262	SeS	Selenium monosulfide	ses
263	SeS^-	selenium monosulfide anion	ses-
264	SeS⁺	selenium monosulfide cation	ses+
265	Se₂^-	selenium diatomic anion	se2-
266	Se₂⁺	selenium diatomic cation	se2+
267	NaOH	sodium hydroxide	naoh
268	MgOH	magnesium hydroxide	mgoh
269	CaOH	Calcium monohydroxide	caoh
270	HCS	Thioformyl radical	hcs
271	HCS^-	Thioformyl anion	hcs-
272	HCS⁺	Thioformyl cation	hcs+
273	HNO^-	Nitrosyl hydride anion	hno-
274	HNS	Sulfur imide	hns
275	HNS^-	Sulfur imide anion	hns-
276	HO₂^-	Hydroperoxy anion	ho2-
277	HS₂	Thiosulfeno radical	hs2
278	HOCH	hydroxycarbene	hoch
279	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
280	CH₃O	Methoxy radical	ch3o
281	CH₃S	thiomethoxy	ch3s
282	NH₃O	Ammonia Oxide	nh3o
283	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
284	CH₃SeH	Methane selenol	ch3seh
285	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
286	H₂ONH₃	Water Ammonia Dimer	h2onh3
287	LiCl^-	lithium chloride anion	licl-
288	LiCl⁺	lithium chloride cation	licl+
289	NaF^-	sodium fluoride anion	naf-
290	KF	Potassium Fluoride	kf
291	NaCl^-	sodium chloride anion	nacl-
292	NaCl⁺	sodium chloride cation	nacl+
293	KCl	Potassium Chloride	kcl
294	CuF	Copper monofluoride	cuf
295	LiBr^-	lithium bromide anion	libr-
296	LiBr⁺	lithium bromide cation	libr+
297	CuCl	Copper monochloride	cucl
298	NaBr	Sodium Bromide	nabr
299	NaBr^-	sodium bromide anion	nabr-
300	NaBr⁺	sodium bromide cation	nabr+
301	KBr	Potassium Bromide	kbr
302	KI	Potassium Iodide	ki
303	LiF^-	lithium fluoride anion	lif-
304	BeF	Beryllium monofluoride	bef
305	BeF^-	Beryllium monofluoride anion	bef-
306	BeF⁺	Beryllium monofluoride cation	bef+
307	BeCl	beryllium monochloride	becl
308	MgF	Magnesium monofluoride	mgf
309	MgF^-	magnesium fluoride anion	mgf-
310	CaF	Calcium monofluoride	caf
311	MgCl	magnesium monochloride	mgcl
312	MgCl^-	magnesium monochloride anion	mgcl-
313	MgCl⁺	magnesium monochloride cation	mgcl+
314	CaCl	calcium monochloride	cacl
315	ZnF^-	Zinc monofluoride anion	znf-
316	ZnF⁺	Zinc monofluoride cation	znf+
317	ZnCl	Zinc monochloride	zncl
318	BeCl^-	beryllium monochloride anion	becl-
319	BeCl⁺	beryllium monochloride cation	becl+
320	BF^-	Boron monofluoride anion	bf-
321	BF⁺	Boron monofluoride cation	bf+
322	AlF^-	Aluminum monofluoride anion	alf-
323	AlF⁺	Aluminum monofluoride cation	alf+
324	BCl	boron monochloride	bcl
325	BCl^-	boron monochloride anion	bcl-
326	BCl⁺	boron monochloride cation	bcl+
327	AlCl^-	aluminum monochloride anion	alcl-
328	AlCl⁺	aluminum monochloride cation	alcl+
329	BBr	Boron monobromide	bbr
330	CF^-	carbon monofluoride anion	cf-
331	CF⁺	carbon monofluoride cation	cf+
332	CCl	carbon monochloride	ccl
333	CCl^-	carbon monochloride anion	ccl-
334	CCl⁺	carbon monochloride cation	ccl+
335	SiF^-	silicon monofluoride anion	sif-
336	SiCl^-	silicon monochloride anion	sicl-
337	SiCl⁺	silicon monochloride cation	sicl+
338	NF	nitrogen fluoride	nf
339	NF^-	nitrogen monofluorine anion	nf-
340	NF⁺	nitrogen monofluoirde cation	nf+
341	NCl^-	nitrogen monochloride anion	ncl-
342	NCl⁺	nitrogen monochloride cation	ncl+
343	PF	phosphorus monofluoride	pf
344	PF^-	phosphorus monofluoride anion	pf-
345	PF⁺	phosphorus monofluoride cation	pf+
346	PCl	phosphorus chloride	pcl
347	PCl^-	phosphorus monochloride anion	pcl-
348	PCl⁺	phosphorus monochloride cation	pcl+
349	NBr	nitrogen monobromide	nbr
350	SbF	Antimony monofluoride	sbf
351	SbCl	Antimony monochloride	sbcl
352	FO^-	flourine oxide anion	fo-
353	FO⁺	fluorine monoxide cation	fo+
354	ClO^-	chlorine monoxide anion	clo-
355	SF^-	sulfur monofluoride anion	sf-
356	SCl^-	sulfur monochloride anion	scl-
357	BrO^-	Bromine monoxide anion	bro-
358	ClF^-	clorine monofluoride anion	clf-
359	BrF^-	bromine fluoride anion	brf-
360	BrF⁺	bromine fluoride cation	brf+
361	BrCl^-	bromine chloride anion	brcl-
362	BrCl⁺	bromine chloride cation	brcl+
363	IF	Iodine monofluoride	if
364	ICl	Iodine monochloride	icl
365	IBr	Iodine monobromide	ibr
366	I₂	Iodine diatomic	i2
367	HCCl	Chloromethylene	hccl
368	CHBr	bromomethylene	chbr
369	DOCl	Hypochlorous acid-d	docl
370	HOBr⁺	Hypobromous acid cation	hobr+
371	FHF	Hydrogen difluoride	fhf
372	FHF^-	Hydrogen difluoride anion	fhf-
373	NH₂F	monofluoroamine	nh2f
374	H₂F₂	Hydrogen fluoride dimer	h2f2
375	CD₃F	methylfluoride-d3	cd3f
376	CD₃Cl	methyl chloride d3	cd3cl
377	CH₃I	methyl iodide	ch3i
378	Ne₂	Neon diatomic	ne2
379	C₃⁺	carbon trimer cation	c3+
380	C₃H₃	Propargyl radical	propargyl
381	C₃H₃^-	Propargyl anion	c3h3-
382	C₃H₃⁺	cyclopropenyl cation	cpr+
383	C₃H₃⁺	Propargyl cation	c3h3+
384	C₃H₅⁺	Allyl cation	allyl+
385	CH₃CHCH	1-propenyl radical	ch3chch
386	Zn(CH₃)₂	dimethyl zinc	dmz
387	SiH₂(CH₃)₂	dimethylsilane	dms
388	CuCN	Copper cyanide	cucn
389	N₃^-	azide anion	n3-
390	HCNN	diazomethyl radical	hcnn
391	CH₂N₂	diazirine	ch2n2
392	CH₂NN	diazomethane	ch2nn
393	CH₃CN⁺	Acetonitrile cation	ch3cn+
394	CH₃NC	methyl isocyanide	ch3nc
395	CH₃CHN	methylmethaniminyl radical	ch3chn
396	NHCHNH₂	aminomethanimine	cn2h4
397	C₂H₅N	Aziridine	c2h5n
398	CH₂CHNH₂	aminoethene	aminoethene
399	CH₂NCH₃	N-methylmethanimine	nmm
400	NH₂BHNH₂	diaminoborane	nh2bhnh2
401	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
402	CH₃NHCH₃	Dimethylamine	ch3nhch3
403	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
404	Li₂O⁺	dilithium oxide cation	li2o+
405	CNO^-	fulminate	cno-
406	NCO^-	cyanate	nco-
407	SCN	thiocyanato radical	scn
408	SCN^-	thiocyanide anion	scn-
409	BO₂	Boron dioxide	bo2
410	BO₂^-	Boron dioxide anion	bo2-
411	BO₂⁺	Boron dioxide cation	bo2+
412	N₂O⁺	Nitrous oxide cation	n2o+
413	NNS	Nitrogen sulfide	nns
414	PPO	Phosphorus oxide phosphide	ppo
415	CO₂^-	Carbon dioxide anion	co2-
416	CO₂⁺	Carbon dioxide cation	co2+
417	OCS⁺	Carbonyl sulfide cation	cos+
418	SiO₂	silicon dioxide	sio2
419	CS₂^-	Carbon disulfide anion	cs2-
420	CS₂⁺	Carbon disulfide cation	cs2+
421	GeS₂	Germanium disulfide	ges2
422	NO₂^-	Nitrogen dioxide anion	no2-
423	PO₂	Phosphorus dioxide	po2
424	PO₂^-	Phosphorus dioxide anion	po2-
425	PO₂⁺	Phosphorus dioxide cation	po2+
426	AsO₂	Aresenic dioxide	aso2
427	O₃^-	Ozone anion	o3-
428	O₃⁺	Ozone cation	o3+
429	SO₂^-	Sulfur dioxide anion	so2-
430	SO₂⁺	Sulfur dioxide cation	so2+
431	S₃^-	Sulfur trimer anion	s3-
432	CS₂H⁺	Carbon disulfide, protonated	cs2h+
433	HNCO	Isocyanic acid	hnco
434	HOCN	cyanic acid	hocn
435	HCO₂^-	formate anion	hco2-
436	HNNO	nitrosoazane	hnno
437	HCOO	formate neutral radical	hcoo
438	HOCO⁺	Hydrocarboxyl cation	hoco+
439	HNO₂	Nitrous acid	hno2
440	HNO₂⁺	nitrous acid cation	hno2+
441	CH₂CO⁺	Ketene cation	ch2co+
442	HCCOH	ethynol	hccoh
443	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
444	CH₂O₂	Dioxirane	diox
445	H₂O₃	Hydrogen trioxide	h2o3
446	NaOCH₃	Sodium methoxide	naoch3
447	CH₂CHO	Vinyloxy radical	ch2cho
448	CH₃CO	Acetyl radical	ch3co
449	CH₃CO^-	Acetyl anion	ch3co-
450	CH₃CO⁺	acetyl cation	ch3co+
451	CHONH₂	formamide	formamide
452	CH₂OOH	CH2OOH radical	ch2ooh
453	CH₃OO	methylperoxy radical	ch3oo
454	CH₃OO^-	methylperoxy anion	ch3oo-
455	CH₃OO⁺	methylperoxy cation	ch3oo+
456	CH₂CHOH	ethenol	ch2choh
457	H₂CONH₂⁺	protonated formamide	h2conh2+
458	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
459	CH₂(OH)₂	methanediol	ch2o2h2
460	CH₃OOH	Methyl peroxide	ch3ooh
461	H₂OH₂CO	water formaldehyde dimer	h2oh2co
462	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
463	CH₃CH₂O	Ethoxy radical	ethoxy
464	CH₃OCH₂	methoxymethyl radical	ch3och2
465	CH₃OHH₂O	methanol water dimer	ch3ohh2o
466	H₂OCH₃OH	water methanol dimer	h2och3oh
467	ZnF₂	Zinc difluoride	znf2
468	FCN	Cyanogen fluoride	fcn
469	ClCN	chlorocyanogen	clcn
470	BeF₂	Beryllium fluoride	bef2
471	MgF₂	Magnesium fluoride	mgf2
472	BeCl₂	Beryllium chloride	becl2
473	MgCl₂	Magnesium dichloride	mgcl2
474	CaCl₂	Calcium Chloride	cacl2
475	ZnCl₂	Zinc dichloride	zncl2
476	CaF₂	Calcium difluoride	caf2
477	BrNO	Nitrosyl bromide	brno
478	CF₂^-	Difluoromethylene anion	cf2-
479	CF₂⁺	Difluoromethylene cation	cf2+
480	CCl₂	dichloromethylene	ccl2
481	CCl₂^-	dichloromethylene anion	ccl2-
482	CCl₂⁺	dichloromethylene cation	ccl2+
483	SiCl₂	Dichlorosilylene	sicl2
484	GeF₂	Germanium difluoride	gef2
485	FOO	Dioxygen monofluoride radical	foo
486	ClOO	chloroperoxy radical	cloo
487	ClOO⁺	chloroperoxy cation	cloo+
488	OClO⁺	Chlorine dioxide cation	oclo+
489	ClS₂	Sulfur chloride	cls2
490	NF₂	Difluoroamino radical	nf2
491	NF₂⁺	Difluoroamino cation	nf2+
492	F₂O	Difluorine monoxide	f2o
493	SF₂^-	sulfur difluoride anion	sf2-
494	SF₂⁺	sulfur difluoride cation	sf2+
495	Cl₂O	Dichlorine monoxide	cl2o
496	BrOCl	Bromine hypochlorite	brocl
497	BrOBr	Bromine oxide	brobr
498	F₃^-	trifluoride anion	f3-
499	Cl₃^-	trichloride anion	cl3-
500	HCCF⁺	fluoroacetylene cation	hccf+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

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 anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

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+

AsH⁺

Arsenic monohydride cation

ash+

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

100

O^-

Oxygen atom anion

101

O⁺

Oxygen atom cation

102

Chromium atom

103

Hydroxyl-d

104

Mercapto-d

105

D₂O

Deuterium oxide

d2o

106

D₂S

Hydrogen sulfide-d2

d2s

107

Manganese atom

108

Iodine atom

iodine

109

Hydrofluoric acid-d

110

DCl

Hydrochloric acid-d

dcl

111

Hydrogen iodide

112

HI⁺

Hydrogen iodide cation

hi+

113

H₂F⁺

dihydrogen fluoride cation

h2f+

114

H₂I⁺

Iodonium

h2i+

115

Ne^-

Neon atom anion

ne-

116

Ne⁺

Neon atom cation

ne+

117

Argon atom

118

Ar^-

Argon atom anion

ar-

119

Ar⁺

Argon atom cation

ar+

120

Iron atom

121

NeH⁺

neon hydrogen cation

neh+

122

Cobalt atom

cobalt

123

Nickel atom

124

Li₂

Lithium diatomic

li2

125

Li₂^-

lithium diatomic anion

li2-

126

NaLi^-

lithium sodium anion

lina-

127

NaLi⁺

lithium sodium cation

lina+

128

LiK

Lithium Potassium

lik

129

NaK

Sodium Potassium

nak

130

K₂

Potassium diatomic

131

Cu₂

Copper diatomic

cu2

132

LiBe

Lithium Beryllium

libe

133

LiMg

Lithium magnesium

limg

134

NaBe

Sodium Beryllium

nabe

135

NaMg

Sodium Magnesium

namg

136

Be₂^-

Beryllium diatomic anion

be2-

137

Be₂⁺

Beryllium diatomic cation

be2+

138

Mg₂^-

magnesium diatomic anion

mg2-

139

Mg₂⁺

magnesium diatomic cation

mg2+

140

B₂^-

Boron diatomic anion

b2-

141

Al₂

Aluminum diatomic

al2

142

Al₂^-

aluminum diatomic anion

al2-

143

Al₂⁺

aluminum diatomic cation

al2+

144

LiBH₄

Lithium borohydride

libh4

145

Al₂H₆

dialane

al2h6

146

LiC

Lithium Carbide

lic

147

boron monocarbide

148

BC^-

boron monocarbide anion

bc-

149

BC⁺

boron monocarbide cation

bc+

150

C₂^-

carbon diatomic anion

c2-

151

SiC^-

silicon monocarbide anion

sic-

152

SiC⁺

silicon monocarbide cation

sic+

153

Si₂

Silicon diatomic

si2

154

Si₂^-

silcon diatomic anion

si2-

155

Si₂⁺

silcon diatomic cation

si2+

156

Ge₂

Germanium diatomic

ge2

157

C₂H⁺

Ethynyl cation

c2h+

158

ZnCH₂

Zinc methylene

znch2

159

CCH₂

vinylidene

160

CuCH₃

monomethyl copper

cuch3

161

ZnCH₃

Zinc monomethyl

znch3

162

CH₃CH

methylmethylene

ch3ch

163

CH₂SiH₂

silaethylene

ch2sih2

164

C₂H₅^-

Ethyl anion

c2h5-

165

C₂H₅⁺

Ethyl cation

c2h5+

166

C₂H₆⁺

ethane cation

c2h6+

167

CH₃SiH₃

methyl silane

ch3sih3

168

GeH₃CH₃

methyl germane

geh3ch3

169

C₂H₇⁺

Ethane, protonated

c2h7+

170

LiN⁺

Lithium Nitride cation

lin+

171

BeN

Beryllium mononitride

ben

172

BeN^-

Beryllium mononitride anion

ben-

173

BN^-

boron nitride anion

bn-

174

AlN^-

aluminum mononitride anion

aln-

175

AlN⁺

aluminum mononitride cation

aln+

176

GaN

Gallium mononitride

gan

177

BN⁺

boron nitride cation

bn+

178

AlN

Aluminum nitride

aln

179

CN⁺

Cyano cation

cn+

180

Carbon monophosphide

181

CP^-

carbon monophosphide anion

cp-

182

CP⁺

carbon monophosphide cation

cp+

183

SiN

Silicon nitride

sin

184

SiN^-

silicon mononitride anion

sin-

185

SiN⁺

silicon mononitride cation

sin+

186

SiP^-

Silicon monophosphide anion

sip-

187

SiP⁺

Silicon monophosphide cation

sip+

188

TiN

Titanium mononitride

tin

189

PN^-

phosphorus nitride anion

pn-

190

PN⁺

phosphorus nitride cation

pn+

191

P₂^-

phosphorus diatomic anion

p2-

192

P₂⁺

phosphorus diatomic cation

p2+

193

AsN

Arsenic mononitride

asn

194

AsP

Arsenic monophosphide

asp

195

SbN

Antimony nitride

sbn

196

As₂

Arsenic diatomic

as2

197

HNB

hydrogen nitrogen boron

hnb

198

HNC

hydrogen isocyanide

hnc

199

HCN^-

Hydrogen cyanide anion

hcn-

200

HCP

Phosphaethyne

hcp

201

NNH

Dinitrogen monohydride

nnh

202

HPO

Hydrogen phosphorus oxide

hpo

203

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

204

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

205

H₂CN⁺

hydrocyanonium cation

h2cn+

206

HCNH

methyleneazane

hcnh

207

HCNH⁺

N-protonated HCN

hcnh+

208

CH₂PH

Phosphaethene

ch3p

209

P₂H₄

Diphosphine

p2h4

210

CH₃PH₂

Methyl phosphine

ch3ph2

211

CH₃NH₃⁺

protonated methylamine

ch3nh3+

212

LiO^-

lithium oxide anion

lio-

213

LiO⁺

lithium oxide cation

lio+

214

NaO^-

sodium oxide anion

nao-

215

NaO⁺

sodium oxide cation

nao+

216

CuO

Copper Monoxide

cuo

217

BeO^-

Beryllium monoxide anion

beo-

218

BeO⁺

Beryllium monoxide cation

beo+

219

BeS

beryllium sulfide

bes

220

MgO

magnesium oxide

mgo

221

MgO^-

magnesium oxide anion

mgo-

222

MgO⁺

magnesium oxide cation

mgo+

223

MgS

magnesium sulfide

mgs

224

MgS^-

magnesium sulfide anion

mgs-

225

MgS⁺

magnesium sulfide cation

mgs+

226

ZnO

zinc monoxide

zno

227

ZnS

Zinc sulfide

zns

228

BeS^-

Beryllium monosulfide anion

bes-

229

BeS⁺

Beryllium monosulfide cation

bes+

230

BO^-

boron monoxide anion

bo-

231

AlO

Aluminum monoxide

alo

232

AlO^-

Aluminum monoxide anion

alo-

233

AlO⁺

aluminum monoxide cation

alo+

234

boron sulfide

235

BS^-

boron monosulfide anion

bs-

236

BS⁺

boron monosulfide cation

bs+

237

AlS

Aluminum sulfide

als

238

AlS^-

aluminum monosulfide anion

als-

239

AlS⁺

aluminum monosulfide cation

als+

240

BO⁺

boron monoxide cation

bo+

241

carbon monosulfide

242

CS^-

carbon monosulfide anion

cs-

243

CS⁺

carbon monosulfide cation

cs+

244

SiO^-

silicon monoxide anion

sio-

245

SiO⁺

silicon monoxide cation

sio+

246

SiS^-

silicon monosulfide anion

sis-

247

SiS⁺

silicon monosulfide cation

sis+

248

CSe^-

Carbon monoselenide anion

cse-

249

CSe⁺

Carbon monoselenide cation

cse+

250

NS^-

nitrogen sulfide anion

ns-

251

NS⁺

nitrogen sulfide cation

ns+

252

PO^-

phosphorus monoxide anion

po-

253

PO⁺

phosphorus monoxide cation

po+

254

PS^-

phosphorus monosulfide anion

ps-

255

PS⁺

phosphorus monosulfide cation

ps+

256

AsO

Arsenic monoxide

aso

257

SO^-

sulfur monoxide anion

so-

258

S₂^-

sulfur diatomic anion

s2-

259

S₂⁺

sulfur diatomic cation

s2+

260

SeO^-

selenium monoxide anion

seo-

261

SeO⁺

selenium monoxide cation

seo+

262

SeS

Selenium monosulfide

ses

263

SeS^-

selenium monosulfide anion

ses-

264

SeS⁺

selenium monosulfide cation

ses+

265

Se₂^-

selenium diatomic anion

se2-

266

Se₂⁺

selenium diatomic cation

se2+

267

NaOH

sodium hydroxide

naoh

268

MgOH

magnesium hydroxide

mgoh

269

CaOH

Calcium monohydroxide

caoh

270

HCS

Thioformyl radical

hcs

271

HCS^-

Thioformyl anion

hcs-

272

HCS⁺

Thioformyl cation

hcs+

273

HNO^-

Nitrosyl hydride anion

hno-

274

HNS

Sulfur imide

hns

275

HNS^-

Sulfur imide anion

hns-

276

HO₂^-

Hydroperoxy anion

ho2-

277

HS₂

Thiosulfeno radical

hs2

278

HOCH

hydroxycarbene

hoch

279

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

280

CH₃O

Methoxy radical

ch3o

281

CH₃S

thiomethoxy

ch3s

282

NH₃O

Ammonia Oxide

nh3o

283

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

284

CH₃SeH

Methane selenol

ch3seh

285

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

286

H₂ONH₃

Water Ammonia Dimer

h2onh3

287

LiCl^-

lithium chloride anion

licl-

288

LiCl⁺

lithium chloride cation

licl+

289

NaF^-

sodium fluoride anion

naf-

290

Potassium Fluoride

291

NaCl^-

sodium chloride anion

nacl-

292

NaCl⁺

sodium chloride cation

nacl+

293

KCl

Potassium Chloride

kcl

294

CuF

Copper monofluoride

cuf

295

LiBr^-

lithium bromide anion

libr-

296

LiBr⁺

lithium bromide cation

libr+

297

CuCl

Copper monochloride

cucl

298

NaBr

Sodium Bromide

nabr

299

NaBr^-

sodium bromide anion

nabr-

300

NaBr⁺

sodium bromide cation

nabr+

301

KBr

Potassium Bromide

kbr

302

Potassium Iodide

303

LiF^-

lithium fluoride anion

lif-

304

BeF

Beryllium monofluoride

bef

305

BeF^-

Beryllium monofluoride anion

bef-

306

BeF⁺

Beryllium monofluoride cation

bef+

307

BeCl

beryllium monochloride

becl

308

MgF

Magnesium monofluoride

mgf

309

MgF^-

magnesium fluoride anion

mgf-

310

CaF

Calcium monofluoride

caf

311

MgCl

magnesium monochloride

mgcl

312

MgCl^-

magnesium monochloride anion

mgcl-

313

MgCl⁺

magnesium monochloride cation

mgcl+

314

CaCl

calcium monochloride

cacl

315

ZnF^-

Zinc monofluoride anion

znf-

316

ZnF⁺

Zinc monofluoride cation

znf+

317

ZnCl

Zinc monochloride

zncl

318

BeCl^-

beryllium monochloride anion

becl-

319

BeCl⁺

beryllium monochloride cation

becl+

320

BF^-

Boron monofluoride anion

bf-

321

BF⁺

Boron monofluoride cation

bf+

322

AlF^-

Aluminum monofluoride anion

alf-

323

AlF⁺

Aluminum monofluoride cation

alf+

324

BCl

boron monochloride

bcl

325

BCl^-

boron monochloride anion

bcl-

326

BCl⁺

boron monochloride cation

bcl+

327

AlCl^-

aluminum monochloride anion

alcl-

328

AlCl⁺

aluminum monochloride cation

alcl+

329

BBr

Boron monobromide

bbr

330

CF^-

carbon monofluoride anion

cf-

331

CF⁺

carbon monofluoride cation

cf+

332

CCl

carbon monochloride

ccl

333

CCl^-

carbon monochloride anion

ccl-

334

CCl⁺

carbon monochloride cation

ccl+

335

SiF^-

silicon monofluoride anion

sif-

336

SiCl^-

silicon monochloride anion

sicl-

337

SiCl⁺

silicon monochloride cation

sicl+

338

nitrogen fluoride

339

NF^-

nitrogen monofluorine anion

nf-

340

NF⁺

nitrogen monofluoirde cation

nf+

341

NCl^-

nitrogen monochloride anion

ncl-

342

NCl⁺

nitrogen monochloride cation

ncl+

343

phosphorus monofluoride

344

PF^-

phosphorus monofluoride anion

pf-

345

PF⁺

phosphorus monofluoride cation

pf+

346

PCl

phosphorus chloride

pcl

347

PCl^-

phosphorus monochloride anion

pcl-

348

PCl⁺

phosphorus monochloride cation

pcl+

349

NBr

nitrogen monobromide

nbr

350

SbF

Antimony monofluoride

sbf

351

SbCl

Antimony monochloride

sbcl

352

FO^-

flourine oxide anion

fo-

353

FO⁺

fluorine monoxide cation

fo+

354

ClO^-

chlorine monoxide anion

clo-

355

SF^-

sulfur monofluoride anion

sf-

356

SCl^-

sulfur monochloride anion

scl-

357

BrO^-

Bromine monoxide anion

bro-

358

ClF^-

clorine monofluoride anion

clf-

359

BrF^-

bromine fluoride anion

brf-

360

BrF⁺

bromine fluoride cation

brf+

361

BrCl^-

bromine chloride anion

brcl-

362

BrCl⁺

bromine chloride cation

brcl+

363

Iodine monofluoride

364

ICl

Iodine monochloride

icl

365

IBr

Iodine monobromide

ibr

366

I₂

Iodine diatomic

367

HCCl

Chloromethylene

hccl

368

CHBr

bromomethylene

chbr

369

DOCl

Hypochlorous acid-d

docl

370

HOBr⁺

Hypobromous acid cation

hobr+

371

FHF

Hydrogen difluoride

fhf

372

FHF^-

Hydrogen difluoride anion

fhf-

373

NH₂F

monofluoroamine

nh2f

374

H₂F₂

Hydrogen fluoride dimer

h2f2

375

CD₃F

methylfluoride-d3

cd3f

376

CD₃Cl

methyl chloride d3

cd3cl

377

CH₃I

methyl iodide

ch3i

378

Ne₂

Neon diatomic

ne2

379

C₃⁺

carbon trimer cation

c3+

380

C₃H₃

Propargyl radical

propargyl

381

C₃H₃^-

Propargyl anion

c3h3-

382

C₃H₃⁺

cyclopropenyl cation

cpr+

383

C₃H₃⁺

Propargyl cation

c3h3+

384

C₃H₅⁺

Allyl cation

allyl+

385

CH₃CHCH

1-propenyl radical

ch3chch

386

Zn(CH₃)₂

dimethyl zinc

dmz

387

SiH₂(CH₃)₂

dimethylsilane

dms

388

CuCN

Copper cyanide

cucn

389

N₃^-

azide anion

n3-

390

HCNN

diazomethyl radical

hcnn

391

CH₂N₂

diazirine

ch2n2

392

CH₂NN

diazomethane

ch2nn

393

CH₃CN⁺

Acetonitrile cation

ch3cn+

394

CH₃NC

methyl isocyanide

ch3nc

395

CH₃CHN

methylmethaniminyl radical

ch3chn

396

NHCHNH₂

aminomethanimine

cn2h4

397

C₂H₅N

Aziridine

c2h5n

398

CH₂CHNH₂

aminoethene

399

CH₂NCH₃

N-methylmethanimine

nmm

400

NH₂BHNH₂

diaminoborane

nh2bhnh2

401

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

402

CH₃NHCH₃

Dimethylamine

ch3nhch3

403

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

404

Li₂O⁺

dilithium oxide cation

li2o+

405

CNO^-

fulminate

cno-

406

NCO^-

cyanate

nco-

407

SCN

thiocyanato radical

scn

408

SCN^-

thiocyanide anion

scn-

409

BO₂

Boron dioxide

bo2

410

BO₂^-

Boron dioxide anion

bo2-

411

BO₂⁺

Boron dioxide cation

bo2+

412

N₂O⁺

Nitrous oxide cation

n2o+

413

NNS

Nitrogen sulfide

nns

414

PPO

Phosphorus oxide phosphide

ppo

415

CO₂^-

Carbon dioxide anion

co2-

416

CO₂⁺

Carbon dioxide cation

co2+

417

OCS⁺

Carbonyl sulfide cation

cos+

418

SiO₂

silicon dioxide

sio2

419

CS₂^-

Carbon disulfide anion

cs2-

420

CS₂⁺

Carbon disulfide cation

cs2+

421

GeS₂

Germanium disulfide

ges2

422

NO₂^-

Nitrogen dioxide anion

no2-

423

PO₂

Phosphorus dioxide

po2

424

PO₂^-

Phosphorus dioxide anion

po2-

425

PO₂⁺

Phosphorus dioxide cation

po2+

426

AsO₂

Aresenic dioxide

aso2

427

O₃^-

Ozone anion

o3-

428

O₃⁺

Ozone cation

o3+

429

SO₂^-

Sulfur dioxide anion

so2-

430

SO₂⁺

Sulfur dioxide cation

so2+

431

S₃^-

Sulfur trimer anion

s3-

432

CS₂H⁺

Carbon disulfide, protonated

cs2h+

433

HNCO

Isocyanic acid

hnco

434

HOCN

cyanic acid

hocn

435

HCO₂^-

formate anion

hco2-

436

HNNO

nitrosoazane

hnno

437

HCOO

formate neutral radical

hcoo

438

HOCO⁺

Hydrocarboxyl cation

hoco+

439

HNO₂

Nitrous acid

hno2

440

HNO₂⁺

nitrous acid cation

hno2+

441

CH₂CO⁺

Ketene cation

ch2co+

442

HCCOH

ethynol

hccoh

443

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

444

CH₂O₂

Dioxirane

diox

445

H₂O₃

Hydrogen trioxide

h2o3

446

NaOCH₃

Sodium methoxide

naoch3

447

CH₂CHO

Vinyloxy radical

ch2cho

448

CH₃CO

Acetyl radical

ch3co

449

CH₃CO^-

Acetyl anion

ch3co-

450

CH₃CO⁺

acetyl cation

ch3co+

451

CHONH₂

formamide

452

CH₂OOH

CH2OOH radical

ch2ooh

453

CH₃OO

methylperoxy radical

ch3oo

454

CH₃OO^-

methylperoxy anion

ch3oo-

455

CH₃OO⁺

methylperoxy cation

ch3oo+

456

CH₂CHOH

ethenol

ch2choh

457

H₂CONH₂⁺

protonated formamide

h2conh2+

458

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

459

CH₂(OH)₂

methanediol

ch2o2h2

460

CH₃OOH

Methyl peroxide

ch3ooh

461

H₂OH₂CO

water formaldehyde dimer

h2oh2co

462

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

463

CH₃CH₂O

Ethoxy radical

ethoxy

464

CH₃OCH₂

methoxymethyl radical

ch3och2

465

CH₃OHH₂O

methanol water dimer

ch3ohh2o

466

H₂OCH₃OH

water methanol dimer

h2och3oh

467

ZnF₂

Zinc difluoride

znf2

468

FCN

Cyanogen fluoride

fcn

469

ClCN

chlorocyanogen

clcn

470

BeF₂

Beryllium fluoride

bef2

471

MgF₂

Magnesium fluoride

mgf2

472

BeCl₂

Beryllium chloride

becl2

473

MgCl₂

Magnesium dichloride

mgcl2

474

CaCl₂

Calcium Chloride

cacl2

475

ZnCl₂

Zinc dichloride

zncl2

476

CaF₂

Calcium difluoride

caf2

477

BrNO

Nitrosyl bromide

brno

478

CF₂^-

Difluoromethylene anion

cf2-

479

CF₂⁺

Difluoromethylene cation

cf2+

480

CCl₂

dichloromethylene

ccl2

481

CCl₂^-

dichloromethylene anion

ccl2-

482

CCl₂⁺

dichloromethylene cation

ccl2+

483

SiCl₂

Dichlorosilylene

sicl2

484

GeF₂

Germanium difluoride

gef2

485

FOO

Dioxygen monofluoride radical

foo

486

ClOO

chloroperoxy radical

cloo

487

ClOO⁺

chloroperoxy cation

cloo+

488

OClO⁺

Chlorine dioxide cation

oclo+

489

ClS₂

Sulfur chloride

cls2

490

NF₂

Difluoroamino radical

nf2

491

NF₂⁺

Difluoroamino cation

nf2+

492

F₂O

Difluorine monoxide

f2o

493

SF₂^-

sulfur difluoride anion

sf2-

494

SF₂⁺

sulfur difluoride cation

sf2+

495

Cl₂O

Dichlorine monoxide

cl2o

496

BrOCl

Bromine hypochlorite

brocl

497

BrOBr

Bromine oxide

brobr

498

F₃^-

trifluoride anion

f3-

499

Cl₃^-

trichloride anion

cl3-

500

HCCF⁺

fluoroacetylene cation

hccf+

501

HFCO

formyl fluoride

hfco

502

COHCl

Formyl chloride

cohcl

503

COHBr

Formyl bromide

cohbr

504

BHF₂

Difluoroborane

bhf2

505

BHCl₂

Borane, dichloro-

bhcl2

506

HOClO

Chlorous acid

hoclo

507

CH₂FCl

fluorochloromethane

ch2fcl

508

CH₂BrI

bromoiodomethane

ch2bri

509

CH₂CHF⁺

fluoroethene cation

ch2chf+

510

C₂H₃Cl

Ethene, chloro-

ch2chcl

511

C₂H₃Br

vinyl bromide

c2h3br

512

CH₃OCl

methyl hypochlorite

ch3ocl

513

C₂H₅F

fluoroethane

c2h5f

514

CH₃CH₂Cl

Ethyl chloride

c2h5cl

515

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

516

KrF₂

Krypton difluoride

krf2

517

C₄⁺

Carbon tetramer cation

c4+

518

C₂H₃CCH

1-Buten-3-yne

c2h3cch

519

C₄H₄

cyclobutadiene

cbd

520

H₂CCCCH₂

Butatriene

h2cccch2

521

C₄H₆

Cyclobutene

c822355

522

C₄H₆

Methylenecyclopropane

c6142730

523

CH₂CCHCH₃

1,2-Butadiene

butad12

524

CH₂CHCHCH₂

1,3-Butadiene

c106990

525

CH₃CCCH₃

2-Butyne

c503173

526

CH₃CHCHCH₂

methylallyl radical

c4h7

527

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

528

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

529

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

530

B(CH₃)₃

trimethylborane

bme3

531

Al(CH₃)₃

trimethyl aluminum

tma

532

C(CH₃)₃

Tert-butyl radical

tbutyl

533

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

534

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

535

CH₃CH(CH₃)CH₃

Isobutane

isobutane

536

SiH(CH₃)₃

trimethylsilane

trimsi

537

C₂N₂⁺

Cyanogen cation

c2n2+

538

P₄

Phosphorus tetramer

539

HCCCN

Cyanoacetylene

hcccn

540

C₃H₃N

acrylonitrile

ch2chcn

541

CH₅N₃

Guanidine

guanidine

542

CH₆N₃⁺

guanidinium

ch6n3+

543

C₃H₇N

Cyclopropylamine

cpram

544

C₃H₇N

Azetidine

azet

545

C₂H₈N₂

Ethylenediamine

ethdiam

546

CH₃NHNHCH₃

dimethyl hydrazine

dmh

547

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

548

N(CH₃)₃

Trimethylamine

trimeam

549

As(CH₃)₃

trimethyl arsine

tmas

550

Li₂O₂

dilithium dioxide

li2o2

551

B₂O₂

Diboron dioxide

b2o2

552

CO₃^--

carbonate

co3--

553

NO₃

Nitrogen trioxide

no3

554

NO₃⁺

nitrogen trioxide cation

no3+

555

SO₃^-

Sulfur trioxide anion

so3-

556

SO₃⁺

Sulfur trioxide cation

so3+

557

SeO₃

selenium trioxide

seo3

558

HCO₃^-

bicarbonate anion

hco3-

559

HSO₃

Hydroxysulfonyl radical

hso3

560

C₂H₂CO

cyclopropenone

c2h2co

561

HCCCHO

2-propynal

hcccho

562

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

563

H₂CO₃

Carbonic acid

h2co3

564

H₂CS₃

thiocarbonic acid

h2cs3

565

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

566

CH₃COO^-

acetate anion

ch3coo-

567

CH₃ONO

Methyl nitrite

ch3ono

568

H₃BO₃

Boric acid

h3bo3

569

H₃CO₃⁺

carbonic acid, protonated

h3co3+

570

C₃H₄O

2-Propyn-1-ol

c107197

571

C₃H₄O

allenol

c9000071

572

C₃H₄O

Cyclopropanone

cpone

573

C₃H₄O

Methylketene

c6004440

574

NH₂CONH₂⁺

Urea cation

urea+

575

NH₂CSNH₂

Thiourea

thiourea

576

C₂H₄O₂

1,3-dioxetane

c2h4o2

577

CH₃COOH

Acetic acid

ch3cooh

578

CH₃OCHO

methyl formate

ch3ocho

579

CHOCH₂OH

hydroxy acetaldehyde

haa

580

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

581

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

582

HCOOHH₂O

Formic acid water dimer

hcoohh2o

583

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

584

CH₃CONH₂

Acetamide

acetamide

585

C₂H₅OO

ethylperoxy radical

c2h5oo

586

C₃H₆O

Propylene oxide

prox

587

CH₃COCH₃^-

acetone anion

ch3coch3-

588

C₃H₆S

Thietane

thietane

589

C₃H₆S

Thiirane, methyl-

methiirane

590

CH₃CSCH₃

Thioacetone

ch3csch3

591

C₂H₆O₂

1,2-Ethanediol

ethdiol

592

CH₃OOCH₃

dimethylperoxide

dmp

593

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

594

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

595

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

596

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

597

C₃H₇SH

1-Propanethiol

prsh

598

CH₃CHSHCH₃

2-Propanethiol

isoprsh

599

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

600

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

601

Na₂F₂

Sodium Fluoride Dimer

na2f2

602

Na₂Cl₂

Disodium dichloride

na2cl2

603

C₂F₂

difluoroacetylene

c2f2

604

C₂Cl₂

dichloroacetylene

c2cl2

605

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

606

ClNO₂

Nitryl chloride

clno2

607

BrONO

Bromine nitrite

brono

608

N₂F₂

(Z)-Difluorodiazene

n2f2_z

609

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

610

COFCl

Carbonic chloride fluoride

cofcl

611

CCl₂O

Phosgene

cl2co

612

Cl₂CS

Thiophosgene

cl2cs

613

COBr₂

Carbonic dibromide

cobr2

614

BF₃

Borane, trifluoro-

bf3

615

BF₃^-

Borane, trifluoro- anion

bf3-

616

AlF₃

Aluminum trifluoride

alf3

617

AlF₂Cl

Aluminum chloride difluoride

alclf2

618

AlFCl₂

Aluminum dichloride fluoride

alcl2f

619

AlCl₃

Aluminum trichloride

alcl3

620

BBr₃

Boron tribromide

bbr3

621

AlBr₃

Aluminum Bromide

albr3

622

ClO₃

Chlorine trioxide

clo3

623

ClO₃^-

chlorate anion

clo3-

624

BrO₃^-

Bromate anion

bro3-

625

CF₃

Trifluoromethyl radical

cf3

626

CCl₃

Trichloromethyl radical

ccl3

627

CCl₃^-

Trichloromethyl anion

ccl3-

628

CCl₃⁺

Trichloromethyl cation

ccl3+

629

SiCl₃

trichlorosilyl radical

sicl3

630

SiCl₃⁺

trichlorosilyl cation

sicl3+

631

FOOF

Perfluoroperoxide

foof

632

F₂SO

Thionyl Fluoride

f2so

633

FSSF

Difluorodisulfane

fssf

634

S₂F₂

Thio-thionyl fluoride

s2f2

635

SOCl₂

thionyl chloride

socl2

636

SeOCl₂

selenium oxychloride

seocl2

637

NF₃^-

Nitrogen trifluoride anion

nf3-

638

NF₃⁺

Nitrogen trifluoride cation

nf3+

639

PF₃

Phosphorus trifluoride

pf3

640

AsF₃

Arsenic trifluoride

asf3

641

PCl₃

Phosphorus trichloride

pcl3

642

PBr₃

Phosphorus tribromide

pbr3

643

AsBr₃

Arsenic tribromide

asbr3

644

ClSSCl

Disulfur dichloride

s2cl2

645

SF₃

Sulfur trifluoride

sf3

646

BrF₃

Bromine trifluoride

brf3

647

CHF₂Cl

difluorochloromethane

chf2cl

648

CHFCl₂

fluorodichloromethane

chfcl2

649

CDCl₃

trichloromethane-d

cdcl3

650

SiHCl₃

Trichlorosilane

sihcl3

651

CHCl₂I

dichloroiodomethane

chcl2i

652

CHClBr₂

Methane, dibromochloro-

chclbr2

653

CHBr₃

bromoform

chbr3

654

CHI₃

Iodoform

chi3

655

C₂H₂F₂

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

c2h2f2e

656

C₂H₂F₂

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

c2h2f2z

657

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

658

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

659

CHClCHCl

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

chclchcle

660

CHClCHCl

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

chclchclz

661

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

662

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

663

CH₃COF

Acetyl fluoride

ch3cof

664

CH₂ClCHO

chloroacetaldehyde

ch2clcho

665

CH₃COCl

Acetyl Chloride

ch3cocl

666

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

667

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

668

CH₂CFCH₃

2-fluoropropene

2fpro

669

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

670

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

671

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

672

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

673

CH₃CH₂CH₂Br

n-propyl bromide

prbr

674

CH₃CHBrCH₃

i-propyl bromide

iprbr

675

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

676

C₅H₅

cyclopentadienyl radical

c5h5

677

C₅H₅^-

cylopentadienyl anion

c5h5-

678

C₅H₆

1,3-Cyclopentadiene

c542927

679

C₅H₆

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

c78808

680

C₅H₆

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

c2004695

681

C₅H₆

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

c1574409

682

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

683

C₅H₆

Cyclopropylacetylene

c6746947

684

C₅H₇

1,3-pentadienyl radical

pdyl

685

C₅H₇

cyclopentenyl radical

cpyl

686

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

687

C₅H₈

1,2-Pentadiene

c591957

688

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

689

C₅H₈

1,3-Pentadiene, (E)-

c2004708

690

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

691

C₅H₈

1,4-Pentadiene

c591935

692

C₅H₈

1-pentyne

a1pentyne

693

C₅H₈

2,3-Pentadiene

c591968

694

C₅H₈

Cyclobutane, methylene-

c1120565

695

C₅H₈

Cyclopentene

c142290

696

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

697

C₅H₁₀

1-Butene, 2-methyl-

c563462

698

C₅H₁₀

2-Butene, 2-methyl-

c513359

699

C₅H₁₀

2-Pentene, (E)-

c646048

700

C₅H₁₀

2-Pentene, (Z)-

c627203

701

C₅H₁₀

Cyclopentane

c287923

702

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

703

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

704

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

705

C₅H₁₂

Butane, 2-methyl-

buta2

706

C₅H₁₂

Pentane

pentane

707

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

708

Si(CH₃)₄

tetramethylsilane

tms

709

N₂O₃

Dinitrogen trioxide

n2o3

710

C₃H₂N₂

Malononitrile

c3h2n2

711

C₂H₃N₃

1H-1,2,4-Triazole

c288880

712

C₃H₄N₂

1H-Pyrazole

1hpyraz

713

C₄H₅N

(E)-2-Butenenitrile

c627269

714

C₄H₅N

(Z)-2-Butenenitrile

c1190767

715

C₄H₅N

2H-pyrrole

pyrrole2

716

C₄H₅N

3H-pyrrole

pyrrole3

717

C₄H₅N

Cyclopropanecarbonitrile

c5500210

718

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

719

C₃H₆N₂

3-Aminopropionitrile

c151188

720

C₅H₈

Bicyclo[2.1.0]pentane

c185944

721

C₅H₈

Spiropentane

c157404

722

C₄H₉N

Cyclobutylamine

cbam

723

C₄H₉N

Pyrrolidine

pyrrolidine

724

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

725

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

726

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

727

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

728

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

729

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

730

C₃O₂⁺

Carbon suboxide cation

c3o2+

731

CaCO₃

Calcium Carbonate

caco3

732

PO₄^---

phosphate

po4---

733

SO₄^--

sulfate

so4--

734

HOONO₂

peroxy nitric acid

hoono2

735

HSO₄^-

bisulfate anion

hso4-

736

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

737

C₃H₂O₂

Propiolic acid

c3h2o2

738

CHOCOOH

oxo acetic acid

oaa

739

H₂SO₄

Sulfuric acid

h2so4

740

H₂SeO₄

Selenic acid

h2seo4

741

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

742

CH₃NO₃

Methyl nitrate

ch3no3

743

H₃PO₄

Phosphoric Acid

h3po4

744

C₄H₄O⁺

Furan cation

furan+

745

C₄H₄S

Thiophene

furans

746

C₃H₄O₂

β–Propiolactone

beta

747

C₃H₄O₂

2-Propenoic acid

propenoic2

748

C₃H₄O₂

Methyl glyoxal

megly

749

C₃H₄O₂

propanedial

750

C₃H₄O₂

propenalol

751

HOCHCCHOH

allenediol

aldiol

752

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

753

C₂H₄O₃

trioxolane124

triox

754

HOCH₂COOH

Hydroxyacetic acid

hac

755

CH₂CHCONH₂

Acrylamide

c79061

756

CH₅N₃S

Hydrazinecarbothioamide

c79196

757

H₂NCH₂COOH

Glycine

glycine

758

C₄H₆O

cis-2-butenal

butenal2c

759

C₄H₆O

Cyclobutanone

cbutone

760

C₄H₆O

Furan, 2,3-dihydro-

furan23h

761

C₄H₆O

Furan, 2,5-dihydro-

furan25h

762

CH₂CHOCHCH₂

Vinyl ether

vinylether

763

CHOCHCHCH₃

2-Butenal

butenal2

764

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

765

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

766

C₂H₆N₂O

Urea, methyl-

c598505

767

C₃H₆O₂

1,3-Dioxolane

dioxolane

768

CH₃CH₂COOH

Propanoic Acid

propanoic

769

CH₃COOCH₃

methyl acetate

aame

770

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

771

C₃H₇NO

dimethylformamide

dmf

772

C₃H₇NO

Propanamide

propanam

773

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

774

C₄H₈O

Cyclobutanol

c2919235

775

C₄H₈O

Furan, tetrahydro-

thf

776

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

777

CH₃COCH₂CH₃

2-Butanone

buta2one

778

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

779

CHOCH₂CH₂CH₃

Butanal

butanal

780

C₃H₈O₂

1,3-Propanediol

c504632

781

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

782

C₃H₈O₂

Methane, dimethoxy-

c109875

783

C₃H₈O₂

Propylene glycol

c57556

784

C₃H₈S₂

1,3-Propanedithiol

c109808

785

C₄H₁₀O

1-Butanol

butanol1

786

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

787

C₄H₁₀O

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

butanol2

788

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

789

C₄H₁₀O

Propane, 2-methoxy-

c598538

790

C₄H₁₀O⁺

1-Butanol cation

butanol1+

791

C₂H₅SC₂H₅

Diethyl sulfide

etset

792

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

793

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

794

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

795

FNO₃

Fluorine nitrate

fno3

796

ClONO₂

Chlorine nitrate

clono2

797

TiCl₄

Titanium tetrachloride

ticl4

798

ClO₄^-

perchlorate anion

clo4-

799

BF₄^-

tetrafluoroboron anion

bf4-

800

ClFO₃

Perchloryl fluoride

clfo3

801

SO₂F₂

Sulfuryl fluoride

so2f2

802

SO₂Cl₂

Sulfuryl chloride

so2cl2

803

F₃NO

Nitrogen trifluoride oxide

f3no

804

F₃PO

Phosphoryl fluoride

pf3o

805

Cl₃PO

Phosphoryl chloride

pcl3o

806

CF₄

Carbon tetrafluoride

cf4

807

SiF₄

Silicon tetrafluoride

sif4

808

CFCl₃

Trichloromonofluoromethane

cfcl3

809

CCl₄⁺

Carbon tetrachloride cation

ccl4+

810

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

811

SiCl₄

Silane, tetrachloro-

sicl4

812

CF₃I

trifluoroiodomethane

cf3i

813

CBrCl₃

Methane, bromotrichloro-

cbrcl3

814

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

815

GeCl₄

Germanium Tetrachloride

gecl4

816

CBr₃I

tribromoiododmethane

cbr3i

817

C₂HF₃

Trifluoroethylene

c2hf3

818

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

819

CHClCCl₂

Trichloroethylene

chclccl2

820

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

821

HClO₄

perchloric acid

hclo4

822

HSO₃F

Fluorosulfonic acid

hso3f

823

CF₃OH

trifluoromethanol

cf3oh

824

CHClCCHCl

1,3-dichloroallene

chclcchcl

825

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

826

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

827

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

828

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

829

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

830

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

831

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

832

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

833

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

834

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

835

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

836

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

837

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

838

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

839

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

840

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

841

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

842

CH₃CClCHCH₃

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

bute2cl2e

843

CH₃CClCHCH₃

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

bute2cl2z

844

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

845

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

846

C₄H₉F

1-fluorobutane

butaf1

847

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

848

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

849

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

850

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

851

C₆H₄

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

c6h4e

852

C₆H₄

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

c6h4z

853

C₆H₄

Benzyne

benzyne

854

C₆H₅

phenyl

855

C₆H₅^-

phenyl anion

phenyl-

856

C₆H₆

2,4-Hexadiyne

hexadiyne

857

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

858

C₆H₆⁺

Benzene cation

c6h6+

859

C₆H₈

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

c821078

860

C₆H₈

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

hexatri135

861

C₆H₈

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

hetr234c

862

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

863

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

864

C₆H₈

3-Methylenecyclopentene

c930267

865

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

866

C₆H₈

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

c30830207

867

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

868

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

869

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

870

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

871

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

872

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

873

C₆H₁₀

1-Hexyne

hexyne1

874

C₆H₁₀

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

hexdi24ee

875

C₆H₁₀

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

hexdi24ez

876

C₆H₁₀

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

hexdi24zz

877

C₆H₁₀

2-Hexyne

c764352

878

C₆H₁₀

cyclohexene

879

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

880

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

881

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

882

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

883

C₆H₁₂

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

dmcb12t

884

C₆H₁₂

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

dmcb13t

885

C₆H₁₂

(E)-2-Hexene

e2hexene

886

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

887

C₆H₁₂

(E)-hex-3-ene

e3hexene

888

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

889

C₆H₁₂

(Z)-hex-2-ene

z2hexene

890

C₆H₁₂

(Z)-hex-3-ene

z3hexene

891

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

892

C₆H₁₂

3-methylenepentane

c760214

893

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

894

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

895

C₆H₁₂

Cyclohexane

cyclohexane

896

C₆H₁₂

Cyclopentane, methyl-

c96377

897

C₆H₁₂

Ethylcyclobutane

c4806615

898

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

899

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

900

C₆H₁₄

Hexane

hexane

901

C₆H₁₄

Pentane, 2-methyl-

penta2

902

C₆H₁₄

Pentane, 3-methyl-

penta3

903

C₄N₂

2-Butynedinitrile

c4n2

904

C₂H₂N₄

sym-tetrazine

ttz

905

C₃H₃N₃

1,3,5-Triazine

triazine135

906

CH₃N₅

5-Aminotetrazole

c4418615

907

C₄H₄N₂

1,3-Diazine

diazine13

908

C₄H₄N₂

Pyrazine

pyrazine

909

C₄H₄N₂

Pyridazine

pyridazine

910

C₄H₄N₂

Succinonitrile

c110612

911

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

912

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

913

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

914

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

915

C₅H₅N

E-2,4-pentadienenitrile

bdcn

916

C₅H₅N

Pyridine

pyridine

917

B₃N₃H₆

borazine

918

C₆H₆

Fulvene

fulvene

919

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

920

C₅H₇N

(E)-2-Pentenenitrile

c26294984

921

C₅H₇N

(E)-3-Pentenenitrile

c16529661

922

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

923

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

924

C₅H₇N

Cyclobutanecarbonitrile

c4426113

925

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

926

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

927

C₅H₉N

Pentanenitrile

c110598

928

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

929

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

930

C₅H₁₁N

Cyclopentanamine

cypentam

931

C₅H₁₁N

Piperidine

piper

932

C₄H₁₂N₂

1,2-Butanediamine

c4426486

933

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

934

Li₂CO₃

Lithium Carbonate

li2co3

935

Na₂CO₃

Sodium Carbonate

na2co3

936

C₂O₄^--

oxalate anion

c2o4

937

C₂H₃NO₃

Oxamic acid

oxamic

938

C₄H₄O₂

2(5H)-Furanone

furanone

939

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

940

C₂H₄N₂O₂

Oxalamide

oxalamide

941

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

942

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

943

C₄H₅NO

3-Methylisoxazole

isox3m

944

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

945

C₄H₅NS

4-Methylthiazole

c693958

946

C₅H₆O

2-methylfuran

furan2m

947

C₅H₆O

3-Methylfuran

furan3m

948

C₅H₆S

Thiophene, 2-methyl-

c554143

949

C₅H₆S

Thiophene, 3-methyl-

c616444

950

C₄H₆O₂

2,3-Butanedione

c431038

951

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

952

C₄H₆O₂

Crotonic Acid

crot

953

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

954

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

955

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

956

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

957

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

958

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

959

C₄H₆OS

Vinyl sulfoxide

c1115157

960

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

961

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

962

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

963

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

964

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

965

C₄H₇NO

2-Pyrrolidinone

c616455

966

C₄H₇NO

Ethoxyacetonitrile

etoaccn

967

C₄H₇NO

Methacrylamide

c79390

968

C₄H₇NO

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

c1120645

969

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

970

C₃H₇ONO

Propyl nitrite

prono

971

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

972

CH₃CH(NH₂)COOH

Alanine

alanine

973

CH₃NHCH₂COOH

Sarcosine

sarcosine

974

NH₂CH₂CH₂COOH

β–alanine

betaalanine

975

NH₂COOC₂H₅

Urethane

urethane

976

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

977

C₅H₈O

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

c1487156

978

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

979

NH₂CONHC₂H₅

Urea, ethyl-

c625525

980

C₄H₈O₂

1,3-Dioxane

dioxan13

981

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

982

C₄H₈O₂

1,4-Dioxane

dioxan14

983

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

984

C₄H₈OS

s-Ethyl thioacetate

c625605

985

C₃H₈O₃

1,2,3-Propanetriol

glycerin

986

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

987

C₄H₉NO

Butanamide

c541355

988

C₄H₉NO

Propanamide, 2-methyl-

c563837

989

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

990

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

991

C₅H₁₀O

2-Pentanone

mpk

992

C₅H₁₀O

Cyclopentanol

c96413

993

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

994

C₅H₁₀O

Pentanal

pal

995

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

996

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

997

C₅H₁₀S

Cyclopentanethiol

c1679078

998

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

999

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1000

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1001

C₄H₁₀O₂

1,3-Butanediol

budiol13

1002

C₄H₁₀O₂

1,4-Butanediol

budiol14

1003

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1004

C₄H₁₀OS

Diethyl sulfoxide

c70291

1005

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1006

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1007

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1008

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1009

C₅H₁₂O

1-Pentanol

pentanol1

1010

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1011

C₅H₁₂O

2-Pentanol

peol2

1012

C₅H₁₂O

3-Pentanol

pentan3ol

1013

C₅H₁₂O

Butane, 1-methoxy-

meobu

1014

C₅H₁₂O

Propane, 1-ethoxy-

proet

1015

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1016

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1017

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1018

C₅H₁₂S

1-Pentanethiol

c110667

1019

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1020

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1021

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1022

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1023

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1024

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1025

C₅H₁₂S

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

c6163640

1026

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1027

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1028

B₂F₄

Diboron tetrafluoride

b2f4

1029

C₂F₄

Tetrafluoroethylene

c2f4

1030

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1031

C₂FCl₃

fluorotrichloroethene

c2fcl3

1032

C₂Cl₄

Tetrachloroethylene

c2cl4

1033

AsF₅

Arsenic pentafluoride

asf5

1034

PCl₅

Phosphorus pentachloride

pcl5

1035

SF₅

Sulfur pentafluoride

sf5

1036

SbCl₅

Antimony pentachloride

sbcl5

1037

BrF₅

bromine pentafluoride

brf5

1038

ClF₅

chlorinepentafluoride

clf5

1039

CF₃CHO

trifluoroacetaldehyde

cf3cho

1040

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1041

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1042

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1043

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1044

CF₃COOH

trifluoroacetic acid

cf3cooh

1045

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1046

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1047

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1048

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1049

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1050

C₄H₈Cl₂

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

c2211678

1051

C₄H₈Cl₂

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

c4028562

1052

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1053

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1054

C₆H₅CH₂

benzyl radical

benzyl

1055

C₆H₅CH₃

toluene

1056

C₇H₈

cycloheptatriene

cht

1057

C₇H₈

Norbornadiene

norbor

1058

C₇H₈

Quadricyclane

qucy

1059

C₇H₁₂

Norbornane

nor

1060

C₇H₁₄

cycloheptane

c7h14

1061

C₇H₁₆

2-methylhexane

2mhex

1062

C₇H₁₆

3-methylhexane

hex3m

1063

C₇H₁₆

heptane

1064

C₆H₇N

2-Methylpyridine

1065

C₆H₅NH₂

aniline

1066

C₆H₁₃N

2-Methylpiperidine

pip2m

1067

C₆H₁₃N

cyclohexanamine

cham

1068

C₆H₁₅N

triethylamine

tea

1069

N₂O₅

Dinitrogen pentoxide

n2o5

1070

C₄H₂O₃

Maleic Anhydride

malan

1071

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1072

C₆H₅O

phenoxy radical

phenoxy

1073

C₅H₅NO

2(1H)-Pyridinone

c72762006

1074

C₅H₅NO

2(3H)-Pyridinone

c9000048

1075

C₅H₅NO

2(5H)-Pyridinone

c9000037

1076

C₅H₅NO

2-Pyridinol

c109104

1077

C₅H₅NO

3(2H)-Pyridinone

c9000004

1078

C₅H₅NO

3(4H)-Pyridinone

c9000026

1079

C₅H₅NO

3(6H)-Pyridinone

c9000015

1080

C₅H₅NO

3-Pyridinol

c109002

1081

C₅H₅NO

4(1H)-Pryidinone

c9000060

1082

C₅H₅NO

4(3H)-Pryidinone

c9000059

1083

C₅H₅NO

4-Pyridinol

c626642

1084

C₆H₅OH

phenol

1085

C₆H₆O

2,4-Cyclohexadienone

c24599573

1086

C₆H₅SH

Benzenethiol

phsh

1087

C₄H₈O₂S

Sulfolane

sulfolane

1088

CH(C₂H₃)₃

trivinyl methane

tvm

1089

C₆H₁₀O

cyclohexanone

chexo

1090

C₆H₁₂O

hexanal

c6h12o

1091

C₃H₇OC₃H₇

di-n-propyl ether

propr

1092

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1093

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1094

CF₃CHCl₂

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

cf3chcl2

1095

CHCl₂CClF₂

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

chcl2cclf2

1096

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1097

C₆H₅F

Fluorobenzene

bzf

1098

C₆H₅Cl

chlorobenzene

bzcl

1099

C₆H₅Br

bromobenzene

bzbr

1100

C₈H₆

Calicene

calicene

1101

C₆H₅CCH

phenylacetylene

phac

1102

C₈H₆

benzocyclobutadiene

bcbd

1103

C₈H₆

Pentalene

pentalene

1104

C₆H₅CHCH₂

Styrene

styrene

1105

C₈H₈

cyclooctatetraene

cot

1106

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1107

CH₃C₆H₄CH₃

meta-xylene

mxylene

1108

CH₃C₆H₄CH₃

paraxylene

pxylene

1109

C₈H₁₆

cyclooctane

cyclooct

1110

C₈H₁₈

Octane

c8h18

1111

C₆H₅CN

phenyl cyanide

phcn

1112

C₄O₄^--

squarate dianion

c4o4--

1113

S₈

Octasulfur

1114

C₆H₄O₂

parabenzoquinone

pbq

1115

C₄H₄N₂O₂

Uracil

uracil

1116

C₆H₅OCH₃

Anisole

anisole

1117

C₆H₁₂O₂

Methyl pivalate

c598981

1118

C₆H₁₂O₂

Hexanoic acid

hexa

1119

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1120

CF₂ClCF₂Cl

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

cf2clcf2cl

1121

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1122

CF₂ClCFCl₂

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

cf2clcfcl2

1123

CF₃CCl₃

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

cf3ccl3

1124

C₂F₆

hexafluoroethane

c2f6

1125

IF₇

Iodine heptafluoride

if7

1126

C₆H₄F₂

metadifluorobenzene

mdfb

1127

C₆H₄F₂

orthodifluorobenzene

odfb

1128

C₉H₈

Indene

indene

1129

C₉H₈

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

snt

1130

C₉H₁₂

n-propyl benzene

prbz

1131

C₅H₄N₄

purine

1132

C₈H₇N

Indole

indole

1133

C₆H₅NO₂

Nitrobenzene

c6h5no2

1134

C₆H₅COOH

benzoic acid

benzo

1135

CH₃COC₆H₅

acetophenone

acph

1136

C₃Cl₃N₃

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

c3cl3n3

1137

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1138

C₁₀H₁₆

adamantane

1139

C₆N₄

Tetracyanoethylene

tcne

1140

C₆N₄^-

tetracyanoethylene anion

tcne-

1141

C₄F₆

perfluorobutadiene

c4f6

1142

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1143

C₃F₈

perfluoropropane

c3f8

1144

Fe(CO)₅

Iron pentacarbonyl

ipc

1145

Fe(C₅H₅)₂

ferrocene

fecp2

1146

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1147

C₁₂H₈

Acenaphthylene

acenaph

1148

C₁₂H₁₀

biphenyl

1149

C₁₂H₁₀

Heptalene

heptalene

1150

C₆F₆

hexafluorobenzene

c6f6

1151

C₁₄H₁₀

Anthracene

anth

1152

C₁₄H₁₀

Phenanthrene

phenanthrene

1153

C₁₆H₁₀

Pyrene

pyrene

1154

C₁₈H₁₂

Tetracene

tetracene

1155

C₂₄H₁₂

Coronene

coronene

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