CCCBDB List of Species with completed calculations

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List of which calculations are completed at PBEPBEultrafine /TZVP

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	KH	Potassium hydride	¹Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	TiH	Titanium monohydride	⁴Φ	C_∞v
27	ZnH⁺	Zinc, protonated
28	BeH₂⁺	Beryllium dihydride cation
29	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
30	B	Boron atom	²P	K_h
31	B	Boron atom	⁴P	K_h
32	B⁺	Boron atom cation	¹S	K_h
33	Al	Aluminum atom	²P	K_h
34	Al^-	Aluminum atom anion	³P	K_h
35	Al⁺	Aluminum atom cation	¹S	K_h
36	Sc	Scandium atom	²D	K_h
37	Sc⁺	Scandium cation	³D	K_h
38	Ga	Gallium atom	²P
39	Ga^-	Gallium atom anion	³P	O_h
40	Ga⁺	Gallium atom cation	¹S
41	BH	Boron monohydride	¹Σ	C_∞v
42	BH	Boron monohydride	³Π	C_∞v
43	ScH	Scandium monohydride	¹Σ	C_∞v
44	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
45	GaH	Gallium monohydride	¹Σ	C_∞v
46	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
47	BH₂^-	boron dihydride anion	¹A₁	C_2v
48	BH₃⁺	boron trihydride cation	²B₂	C_2v
49	BH₃⁺	boron trihydride cation		C_2v
50	AlH₃	aluminum trihydride	¹A₁^'	D_3h
51	AlH₃^-	aluminum trihydride anion		C_3v
52	ScH₃	Scandium trihydride	¹A₁^'	D_3h
53	ScH₃	Scandium trihydride	¹A₁	C_3v
54	BH₄	borohydride	²B₂	C_2v
55	BH₄^-	borohydride anion	¹A₁	T_d
56	C	Carbon atom	³P₀	K_h
57	C	Carbon atom	³P₁	K_h
58	C^-	Carbon atom anion	²D	K_h
59	C⁺	Carbon atom cation	²P	K_h
60	Si	Silicon atom	³P	K_h
61	Si	Silicon atom	¹S	K_h
62	Si^-	Silicon atom anion	⁴S	K_h
63	Si⁺	Silicon atom cation	²P	K_h
64	Ge	Germanium atom	³P	K_h
65	Ge^-	Germanium anion	⁴S	K_h
66	Ge⁺	Germanium cation	²P	K_h
67	CH	Methylidyne	²Π_1/2	C_∞v
68	SiH	Silylidyne	²Π	C_∞v
69	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
70	GeH	germylidene	²Π	C_∞v
71	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
72	CH₂	Methylene	³B₁	C_2v
73	CH₂	Methylene	³Σ_G	D_∞h
74	CH₂	Methylene	¹A₁	C_2v
75	CH₂^-	methylene anion	²B₁	C_2v
76	CH₂⁺	methylene cation	²A₁	C_2v
77	CH₂⁺	methylene cation	²Π	D_∞h
78	SiH₂	silicon dihydride	¹A₁	C_2v
79	SiH₂	silicon dihydride	³B₁	C_2v
80	GeH₂	germylene	¹A₁	C_2v
81	CH₃	Methyl radical	²A₁	D_3h
82	CH₃^-	methyl anion	¹A₁	C_3v
83	CH₃⁺	methyl cation	¹A₁^'	D_3h
84	SiH₃	Silyl radical	²A₁	C_3v
85	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
86	GeH₃	Germyl radical	²A₁	C_3v
87	GeH₃⁺	germyl cation	¹A₁^'	D_3h
88	CH₄	Methane	¹A₁	T_d
89	CH₄^-	Methane anion	²A₁	T_d
90	SiH₂D₂	silane-d2
91	SiH₄	Silane	¹A₁	T_d
92	GeH₄	Germane	¹A₁	T_d
93	SiH₅⁺	Silane, protonated
94	N	Nitrogen atom	⁴S	K_h
95	N	Nitrogen atom	²D	K_h
96	N⁺	Nitrogen atom cation	³P	K_h
97	P	Phosphorus atom	⁴S	K_h
98	V	Vanadium atom	⁴F	K_h
99	V⁺	Vanadium atom cation	⁵D	K_h
100	As	Arsenic atomic	⁴S	K_h
101	As^-	Arsenic anion	³P	K_h
102	As⁺	Arsenic cation	³P	K_h
103	PH	phosphorus monohydride	³Σ^-	C_∞v
104	AsH	Arsenic monohydride	³Σ	C_∞v
105	NH₂	Amino radical	²B₁	C_2v
106	NH₂⁺	Amino cation	³B₁	C_2v
107	NH₂⁺	Amino cation	¹A₁	C_2v
108	NH₃	Ammonia	¹A₁	C_3v
109	NH₃^-	Ammonia anion	²A₁	C_3v
110	NH₃⁺	ammonia cation	²A₂^"	D_3h
111	PH₃	Phosphine	¹A₁	C_3v
112	PH₃⁺	Phosphine cation	²A₁	C_3v
113	AsH₃	Arsine	¹A₁	C_3v
114	AsH₃⁺	Arsine cation	²A₁	C_3v
115	AsH₄⁺	Arsonium
116	NH₄	Ammonium radical
117	NH₄⁺	ammonium cation	¹A₁	T_d
118	PH₄	Phosphoranyl radical
119	PH₄⁺	phosphonium cation
120	O	Oxygen atom	³S	K_h
121	O⁺	Oxygen atom cation	⁴S	K_h
122	S	Sulfur atom	³P	K_h
123	S	Sulfur atom
124	S^-	Sulfur atom anion	²P	K_h
125	S⁺	Sulfur atom cation	⁴S	K_h
126	Se	Selenium atom	³P	K_h
127	Se^-	Selenium atom anion	²P	K_h
128	Se⁺	Selenium atom cation	⁴S	K_h
129	OH	Hydroxyl radical	²Π	C_∞v
130	OH^-	hydroxide anion	¹Σ	C_∞v
131	OH⁺	hydoxyl cation	³Σ	C_∞v
132	HS	Mercapto radical	²Π	C_∞v
133	HS^-	mercapto anion	¹Σ	C_∞v
134	HS⁺	sulfur monohydride cation	³Σ	C_∞v
135	CrH	Chromium hydride	⁶Σ	C_∞v
136	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
137	HSe	Selenium monohydride	²Π	C_∞v
138	HSe^-	selenium monohydride anion	¹Σ	C_∞v
139	HSe⁺	selenium monohydride cation	³Σ	C_∞v
140	H₂O	Water	¹A₁	C_2v
141	H₂O^-	water anion	²A₁	C_2v
142	H₂O^-	water anion	²A^'	C_s
143	H₂O⁺	water cation	²B₁	C_2v
144	HDO	Water-d1	¹A₁	C_2v
145	H₂S	Hydrogen sulfide	¹A₁	C_2v
146	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
147	H₂Se	Hydrogen selenide	¹A₁	C_2v
148	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
149	H₃O⁺	hydronium cation	¹A₁	C_3v
150	H₃S⁺	Sulfonium cation	¹A₁	C_3v
151	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
152	F	Fluorine atom	²P	K_h
153	F^-	Fluorine atom anion	¹S	K_h
154	F⁺	Fluorine atom cation	³S	K_h
155	F⁺	Fluorine atom cation	¹D	K_h
156	Cl	Chlorine atom	²P	K_h
157	Cl^-	Chlorine atom anion	¹S	K_h
158	Cl⁺	Chlorine atom cation	³P	K_h
159	Cl⁺	Chlorine atom cation	¹D	K_h
160	Br	Bromine atom	²P	K_h
161	Br^-	Bromine atom anion	¹S	K_h
162	Br⁺	Bromine atom cation	³P	K_h
163	HF	Hydrogen fluoride	¹Σ	C_∞v
164	HF^-	hydrogen fluoride anion	²Σ	C_∞v
165	HF⁺	hydrogen fluoride cation	²Π	C_∞v
166	HCl	Hydrogen chloride	¹Σ	C_∞v
167	HCl^-	hydrogen chloride anion	²Σ	C_∞v
168	HCl⁺	hydrogen chloride cation	²Π	C_∞v
169	HBr	hydrogen bromide	¹Σ	C_∞v
170	HBr^-	hydrogen bromide anion	²Σ	C_∞v
171	HBr⁺	hydrogen bromide cation	²Π	C_∞v
172	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
173	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
174	Ne	Neon atom	¹S	K_h
175	Ne	Neon atom
176	Ne⁺	Neon atom cation	²P	K_h
177	Ar	Argon atom	¹S	K_h
178	Kr	Krypton atom	¹S	K_h
179	Kr⁺	Krypton cation	²P	K_h
180	HeLi⁺	Helium Lithium cation
181	NeH	neon hydrogen	²Σ	C_∞v
182	ArH⁺	Argon hydride cation	¹Σ	C_∞v
183	KrH⁺	Protonated Krypton	¹Σ	C_∞v
184	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
185	NaLi	lithium sodium	¹Σ	C_∞v
186	Na₂	Sodium diatomic	¹Σ_g	D_∞h
187	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
188	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
189	NaK⁺	Sodium Potassium diatomic cation		1
190	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
191	Be₂	Beryllium diatomic	³Π_g	D_∞h
192	BeMg	Beryllium Magnesium	¹Σ	C_∞v
193	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
194	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
195	LiB	Lithium boride	³Π	C_∞v
196	LiAl	Lithium Aluminum
197	NaAl	Sodium aluminum	¹Σ	C_∞v
198	BeB	Beryllium monoboride	²Π	C_∞v
199	B₂	Boron diatomic	³Σ_g	D_∞h
200	B₂	Boron diatomic	¹Σ_g	D_∞h
201	B₂	Boron diatomic	⁵Σ_u	D_∞h
202	B₂⁺	Boron diatomic cation	²Π	D_∞h
203	BAl	Boron Aluminum	³Σ	C_∞v
204	BGa	Boron Gallium	³Σ	C_∞v
205	AlGa	Aluminum Gallium	³Σ	C_∞v
206	AlGa	Aluminum Gallium	¹Σ	C_∞v
207	Ga₂	Gallium diatomic	³P_iu
208	HBBH	Diborane(2)	³Σ_G	D_∞h
209	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
210	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
211	B₂H₆	Diborane	¹A_g	D_2h
212	B₂H₆⁺	Diborane cation
213	Ga₂H₆	digallane	¹A_G	D_2h
214	BeC	Beryllium Carbide	³Σ^-	C_∞v
215	BeC	Beryllium Carbide
216	CaC	Calcium monocarbide
217	AlC	Aluminum carbide	⁴Σ	C_∞v
218	BSi	Boron silicide	⁴Σ	C_∞v
219	BSi	Boron silicide	²Σ	C_∞v
220	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
221	C₂	Carbon diatomic	³Σ_g^-
222	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
223	SiC	silicon monocarbide	³Σ	C_∞v
224	SiC	silicon monocarbide	¹Σ	C_∞v
225	GeC	Germanium monocarbide	¹Σ	C_∞v
226	SiGe	Silicon Germanium
227	C₂H	Ethynyl radical	²Σ	C_∞v
228	C₂H^-	Ethynyl anion	¹Σ	C_∞v
229	C₂H₂	Acetylene	¹Σ_g	D_∞h
230	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
231	C₂H₂⁺	acetylene cation
232	H₂CC^-	vinylidene anion
233	HCCH^-	acetylene anion
234	HCCH^-	acetylene anion
235	Si₂H₂	disilyne
236	Si₂H₂	disilyne
237	Si₂H₂	disilyne
238	Si₂H₂	disilyne
239	CH₃Li	methyl lithium	¹A₁	C_3v
240	CH₂BH	methyleneborane	¹A₁	C_2v
241	C₂H₃	vinyl	²A^'	C_s
242	C₂H₃^-	vinyl anion	¹A^'	C_s
243	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
244	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
245	C₂H₄	Ethylene	¹A_g	D_2h
246	C₂H₄^-	Ethylene anion	²A_g	C_2h
247	C₂H₄⁺	Ethylene cation	²B₃	D₂
248	Si₂H₄	Disilene
249	Si₂H₄	Disilene
250	Si₂H₄	Disilene
251	CH₃BH₂	methylborane	¹A^'	C_s
252	C₂H₅	Ethyl radical	²A^'	C_s
253	C₂H₆	Ethane	¹A_1g	D_3d
254	Si₂H₆	disilane	¹E_u	D_3d
255	LiN	Lithium Nitride	³Σ	C_∞v
256	LiP	Lithium monophosphide
257	LiP	Lithium monophosphide
258	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
259	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
260	MgN	Magnesium Nitride
261	MgN	Magnesium Nitride
262	BP	Boron monophosphide	³Π	C_∞v
263	BP	Boron monophosphide	¹Σ	C_∞v
264	AlP	Aluminum monophosphide	³Σ	C_∞v
265	AlP	Aluminum monophosphide	³Π	C_∞v
266	AlP	Aluminum monophosphide	¹Σ	C_∞v
267	GaP	Gallium monophosphide	³Σ	C_∞v
268	GaP	Gallium monophosphide	¹Σ	C_∞v
269	GaAs	Gallium arsenide	³Π
270	GaAs	Gallium arsenide	¹Σ
271	BN	boron nitride	³Π	C_∞v
272	BN	boron nitride	¹Σ	C_∞v
273	CN	Cyano radical	²Σ	C_∞v
274	CN^-	cyanide anion	¹Σ	C_∞v
275	SiP	Silicon monophosphide	²Π	C_∞v
276	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
277	N₂	Nitrogen diatomic
278	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
279	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
280	PN	Phosphorus mononitride	¹Σ	C_∞v
281	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
282	HCN	Hydrogen cyanide	¹Σ	C_∞v
283	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
284	HNC⁺	hydrogen isocyanide cation
285	HCP⁺	Phosphaethyne cation
286	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
287	LiNH₂	lithium amide
288	HBNH	Boranimine	¹Σ	C_∞v
289	H₂NN	Isodiazene
290	N₂H₂	(E)-diazene	¹A_g	C_2h
291	N₂H₂	(Z)-Diazene	¹A₁	C_2v
292	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
293	CH₂NH	Methanimine	¹A^'	C_s
294	CH₂NH⁺	Methanimine cation
295	CHNH₂	aminomethylene
296	CHNH₂⁺	Aminocarbene cation
297	BH₂NH₂	Boranamine
298	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
299	N₂H₄	Hydrazine	¹A	C₂
300	N₂H₄⁺	hydrazine cation	²A_G	C_2h
301	CH₃NH₂	methyl amine	¹A^'	C_s
302	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
303	SiH₃NH₂	Silane, amino
304	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
305	BH₃PH₃	borane phosphine
306	BH₃NH₃	borane ammonia	¹A₁	C_3v
307	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
308	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
309	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
310	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
311	N₂H₇⁺	ammonia ammonium dimer
312	LiO	lithium oxide	²Σ	C_∞v
313	LiS	Lithium monosulfide	²Π	C_∞v
314	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
315	NaO	sodium monoxide	²Σ	C_∞v
316	KO	Potassium monoxide	²Σ	C_∞v
317	KO⁺	Potassium monoxide cation	³Σ	C_∞v
318	NaS	Sodium sulfide	²Π	C_∞v
319	LiSe	Lithium monoselenide
320	CaO	Calcium monoxide	¹Σ	C_∞v
321	CaS	Calcium sulfide	¹Σ	C_∞v
322	BO	boron monoxide	²Σ	C_∞v
323	ScO	Scandium monoxide	²Σ	C_∞v
324	GaO	Gallium monoxide	²Σ	C_∞v
325	GaS	Gallium monosulfide
326	CO	Carbon monoxide	¹Σ	C_∞v
327	CO^-	carbon monoxide anion	²Π	C_∞v
328	CO⁺	carbon monoxide cation	²Σ	C_∞v
329	SiO	Silicon monoxide	¹Σ	C_∞v
330	SiS	silicon monosulfide	¹Σ	C_∞v
331	TiO	Titanium monoxide	³Δ	C_∞v
332	CSe	Carbon monoselenide	¹Σ	C_∞v
333	GeO	Germanium monoxide	¹Σ	C_∞v
334	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
335	GeS	Germanium monosulfide	¹Σ	C_∞v
336	SiSe	Silicon Monoselenide
337	SiSe⁺	Silicon Monoselenide cation
338	GeSe	Germanium monoselenide
339	NO	Nitric oxide	²Π	C_∞v
340	NO^-	nitric oxide anion	³Σ	C_∞v
341	NO⁺	nitric oxide cation	¹Σ	C_∞v
342	NS	Mononitrogen monosulfide	²Π	C_∞v
343	PO	Phosphorus monoxide	²Π	C_∞v
344	PS	phosphorus sulfide	²Σ	C_∞v
345	VO	Vanadium monoxide	⁴Σ^-
346	NSe	Nitrogen monoselenide	²Π	C_∞v
347	AsS	Arsenic monosulfide	²Π	C_∞v
348	PSe	Phosphorus monoselenide	²Π	C_∞v
349	AsSe	Arsenic monoselenide	²Π	C_∞v
350	O₂	Oxygen diatomic	³Σ_g	D_∞h
351	O₂^-	oxygen diatomic anion	²Π	D_∞h
352	O₂^--	dioxygen dianion
353	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
354	SO	Sulfur monoxide	³Σ	C_∞v
355	SO	Sulfur monoxide	¹Σ	C_∞v
356	SO⁺	sulfur monoxide cation	²Π	C_∞v
357	S₂	Sulfur diatomic	³Σ_g	D_∞h
358	SeO	Selenium monoxide	³Σ	C_∞v
359	Se₂	Selenium diatomic	³Σ_g	D_∞h
360	LiOH	lithium hydroxide	¹Σ	C_∞v
361	KOH	Potassium hydroxide	¹Σ	C_∞v
362	BeOH	beryllium monohydroxide	²A^'	C_s
363	BeOH	beryllium monohydroxide	²Σ	C_∞v
364	HBO	Boron hydride oxide	¹Σ	C_∞v
365	HBS	hydrogen boron sulfide	¹Σ	C_∞v
366	COH	Hydroxymethylidyne
367	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
368	HCO	Formyl radical	²A^'	C_s
369	HCO^-	formyl anion	¹A^'	C_s
370	HCO⁺	Formyl cation	¹Σ	C_∞v
371	HNO	Nitrosyl hydride	¹A^'	C_s
372	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
373	NOH	Hydroxyimidogen	³A^"	C_s
374	NOH⁺	O-protonated nitric oxide	²A^'	C_s
375	HO₂	Hydroperoxy radical	²A^"	C_s
376	HO₂⁺	Hydroperoxy cation	³A^"	C_s
377	HSO⁺	Sulfur Monoxide, S-protonated
378	SOH	Sulfur Hydroxide
379	SOH⁺	Sulfur Monoxide, protonated
380	H₂CO	Formaldehyde	¹A₁	C_2v
381	H₂CO^-	formaldehyde anion	²A^'	C_s
382	H₂CO^-	formaldehyde anion
383	H₂CO⁺	formaldehyde cation	²B₂	C_2v
384	H₂CS	Thioformaldehyde	¹A₁	C_2v
385	H₂CS^-	thioformaldehyde anion
386	H₂CS^-	thioformaldehyde anion
387	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
388	H₂CSe	Selenoformaldehyde
389	H₂NO	nitroxide	²B₁	C_2v
390	H₂NO	nitroxide	²A^'	C_s
391	H₂O₂	Hydrogen peroxide	¹A	C₂
392	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
393	H₂OO	water oxide
394	HOSH	hydrogen thioperoxide
395	H₂S₂	Disulfane	¹A	C₂
396	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
397	H₂Se₂	hydrogen diselenide
398	CH₂OH	Hydroxymethyl radical	²A	C₁
399	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
400	CH₃O^-	methoxy anion	¹A₁	C_3v
401	CH₃O⁺	Methoxy cation	³A₁	C_3v
402	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
403	NH₂OH	hydroxylamine	¹A^'	C_s
404	NH₂OH⁺	Hydroxylamine cation
405	H₂POH	Phosphinous acid	¹A₁^'	CS trans
406	H₂POH	Phosphinous acid	¹A₁^'	CS cis
407	H₃PO	Phosphine oxide	¹A₁	C_3v
408	NH₂SH	Thiohydroxylamine
409	NH₂SH	Thiohydroxylamine
410	NH₃S	sulfidoazane
411	CH₃OH	Methyl alcohol	¹A^'	C_s
412	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
413	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
414	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
415	CH₃SH	Methanethiol	¹A^'	C_s
416	CH₃SH⁺	Methanethiol cation	²A^"	C_s
417	SiH₃OH	silanol
418	NH₂OH₂⁺	protonated hydroxylamine
419	NH₃OH⁺	N-protonated hydroxylamine
420	H₂OH₂O	water dimer	¹A^'	C_s
421	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
422	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
423	LiF	lithium fluoride	¹Σ	C_∞v
424	LiCl	lithium chloride	¹Σ	C_∞v
425	NaF	sodium fluoride	¹Σ	C_∞v
426	NaF⁺	sodium fluoride cation	²Σ	C_∞v
427	NaCl	Sodium Chloride	¹Σ	C_∞v
428	LiBr	Lithium Bromide	¹Σ	C_∞v
429	LiF⁺	lithium fluoride cation	²Π	C_∞v
430	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
431	TiCl	Titanium Monochloride	⁴Σ	C_∞v
432	ZnF	Zinc monofluoride	²Σ	C_∞v
433	CaBr	Calcium monobromide
434	BF	Boron monofluoride	¹Σ	C_∞v
435	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
436	AlCl	Aluminum monochloride	¹Σ	C_∞v
437	ScF	Scandium monofluoride	¹Σ	C_∞v
438	GaF	Gallium monofluoride	¹Σ	C_∞v
439	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
440	AlBr	Aluminum monobromide
441	GaCl	Gallium monochloride	¹Σ_G	C_∞v
442	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
443	GaBr	Gallium monobromide
444	CF	Fluoromethylidyne	²Π	C_∞v
445	SiF	silicon monofluoride	²Π	C_∞v
446	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
447	SiCl	Clorosilylidyne	²Π	C_∞v
448	CBr	Carbon monobromide	²Π	C_∞v
449	GeF	Germanium monofluoride	²Π	C_∞v
450	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
451	GeCl	Germanium monochloride	²Π	C_∞v
452	GeCl⁺	Germanium monochloride cation
453	SiBr	Silicon monobromide	²Π	C_∞v
454	SiBr⁺	Silicon monobromide cation
455	NCl	nitrogen monochloride	³Σ	C_∞v
456	AsF	Arsenic monofluoride	³Σ	C_∞v
457	AsCl	Arsenic monochloride	³Σ	C_∞v
458	PBr	Phosphorus monobromide
459	FO	Oxygen monofluoride	²Π	C_∞v
460	ClO	Monochlorine monoxide	²Π	C_∞v
461	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
462	SF	Monosulfur monofluoride	²Π	C_∞v
463	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
464	SCl	sulfur monochloride	²Π	C_∞v
465	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
466	BrO	Bromine monoxide	²Π	C_∞v
467	BrO⁺	Bromine monoxide cation
468	SeF	Selenium monofluoride	²Π	C_∞v
469	SBr	Sulfur monobromide radical
470	SBr⁺	Sulfur monobromide cation
471	SeCl	Selenium monochloride	²Π	C_∞v
472	SeBr	Selenium monobromide
473	BrCl	Bromine monochloride	¹Σ	C_∞v
474	F₂	Fluorine diatomic	¹Σ_g	D_∞h
475	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
476	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
477	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
478	ClF⁺	clorine monofluoride cation	²Π	C_∞v
479	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
480	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
481	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
482	BrF	Bromine monofluoride	¹Σ	C_∞v
483	Br₂	Bromine diatomic	¹Σ_g	D_∞h
484	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
485	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
486	HCF	Fluoromethylene	¹A^'	C_s
487	HCF	Fluoromethylene	³A^"	C_s
488	HSiF	fluorosilylene
489	HSiCl	Chlorosilylene
490	HSiBr	monobromosilylene
491	HOF	Hypofluorous acid	¹A^'	C_s
492	HOCl	hypochlorous acid	¹A^'	C_s
493	HOCl⁺	hypochlorous acid cation
494	F₂H⁺	Fluorine, protonated	¹A^'	C_s
495	ClFH⁺	Chlorine fluoride, F-protonated
496	FClH⁺	Chlorine fluoride, Cl-protonated
497	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
498	CH₂Br	bromomethyl radical
499	CH₂F	fluoromethyl radical	²A	C_s
500	CH₂F⁺	fluoromethyl cation

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

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

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Nitrogen atom

²D

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

100

Arsenic atomic

⁴S

K_h

101

As^-

Arsenic anion

³P

K_h

102

As⁺

Arsenic cation

³P

K_h

103

phosphorus monohydride

³Σ^-

C_∞v

104

AsH

Arsenic monohydride

³Σ

C_∞v

105

NH₂

Amino radical

²B₁

C_2v

106

NH₂⁺

Amino cation

³B₁

C_2v

107

NH₂⁺

Amino cation

¹A₁

C_2v

108

NH₃

Ammonia

¹A₁

C_3v

109

NH₃^-

Ammonia anion

²A₁

C_3v

110

NH₃⁺

ammonia cation

²A₂^"

D_3h

111

PH₃

Phosphine

¹A₁

C_3v

112

PH₃⁺

Phosphine cation

²A₁

C_3v

113

AsH₃

Arsine

¹A₁

C_3v

114

AsH₃⁺

Arsine cation

²A₁

C_3v

115

AsH₄⁺

Arsonium

116

NH₄

Ammonium radical

117

NH₄⁺

ammonium cation

¹A₁

T_d

118

PH₄

Phosphoranyl radical

119

PH₄⁺

phosphonium cation

120

Oxygen atom

³S

K_h

121

O⁺

Oxygen atom cation

⁴S

K_h

122

Sulfur atom

³P

K_h

123

Sulfur atom

124

S^-

Sulfur atom anion

²P

K_h

125

S⁺

Sulfur atom cation

⁴S

K_h

126

Selenium atom

³P

K_h

127

Se^-

Selenium atom anion

²P

K_h

128

Se⁺

Selenium atom cation

⁴S

K_h

129

Hydroxyl radical

²Π

C_∞v

130

OH^-

hydroxide anion

¹Σ

C_∞v

131

OH⁺

hydoxyl cation

³Σ

C_∞v

132

Mercapto radical

²Π

C_∞v

133

HS^-

mercapto anion

¹Σ

C_∞v

134

HS⁺

sulfur monohydride cation

³Σ

C_∞v

135

CrH

Chromium hydride

⁶Σ

C_∞v

136

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

137

HSe

Selenium monohydride

²Π

C_∞v

138

HSe^-

selenium monohydride anion

¹Σ

C_∞v

139

HSe⁺

selenium monohydride cation

³Σ

C_∞v

140

H₂O

Water

¹A₁

C_2v

141

H₂O^-

water anion

²A₁

C_2v

142

H₂O^-

water anion

²A^'

C_s

143

H₂O⁺

water cation

²B₁

C_2v

144

HDO

Water-d1

¹A₁

C_2v

145

H₂S

Hydrogen sulfide

¹A₁

C_2v

146

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

147

H₂Se

Hydrogen selenide

¹A₁

C_2v

148

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

149

H₃O⁺

hydronium cation

¹A₁

C_3v

150

H₃S⁺

Sulfonium cation

¹A₁

C_3v

151

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

152

Fluorine atom

²P

K_h

153

F^-

Fluorine atom anion

¹S

K_h

154

F⁺

Fluorine atom cation

³S

K_h

155

F⁺

Fluorine atom cation

¹D

K_h

156

Chlorine atom

²P

K_h

157

Cl^-

Chlorine atom anion

¹S

K_h

158

Cl⁺

Chlorine atom cation

³P

K_h

159

Cl⁺

Chlorine atom cation

¹D

K_h

160

Bromine atom

²P

K_h

161

Br^-

Bromine atom anion

¹S

K_h

162

Br⁺

Bromine atom cation

³P

K_h

163

Hydrogen fluoride

¹Σ

C_∞v

164

HF^-

hydrogen fluoride anion

²Σ

C_∞v

165

HF⁺

hydrogen fluoride cation

²Π

C_∞v

166

HCl

Hydrogen chloride

¹Σ

C_∞v

167

HCl^-

hydrogen chloride anion

²Σ

C_∞v

168

HCl⁺

hydrogen chloride cation

²Π

C_∞v

169

HBr

hydrogen bromide

¹Σ

C_∞v

170

HBr^-

hydrogen bromide anion

²Σ

C_∞v

171

HBr⁺

hydrogen bromide cation

²Π

C_∞v

172

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

173

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

174

Neon atom

¹S

K_h

175

Neon atom

176

Ne⁺

Neon atom cation

²P

K_h

177

Argon atom

¹S

K_h

178

Krypton atom

¹S

K_h

179

Kr⁺

Krypton cation

²P

K_h

180

HeLi⁺

Helium Lithium cation

181

NeH

neon hydrogen

²Σ

C_∞v

182

ArH⁺

Argon hydride cation

¹Σ

C_∞v

183

KrH⁺

Protonated Krypton

¹Σ

C_∞v

184

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

185

NaLi

lithium sodium

¹Σ

C_∞v

186

Na₂

Sodium diatomic

¹Σ_g

D_∞h

187

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

188

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

189

NaK⁺

Sodium Potassium diatomic cation

190

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

191

Be₂

Beryllium diatomic

³Π_g

D_∞h

192

BeMg

Beryllium Magnesium

¹Σ

C_∞v

193

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

194

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

195

LiB

Lithium boride

³Π

C_∞v

196

LiAl

Lithium Aluminum

197

NaAl

Sodium aluminum

¹Σ

C_∞v

198

BeB

Beryllium monoboride

²Π

C_∞v

199

B₂

Boron diatomic

³Σ_g

D_∞h

200

B₂

Boron diatomic

¹Σ_g

D_∞h

201

B₂

Boron diatomic

⁵Σ_u

D_∞h

202

B₂⁺

Boron diatomic cation

²Π

D_∞h

203

BAl

Boron Aluminum

³Σ

C_∞v

204

BGa

Boron Gallium

³Σ

C_∞v

205

AlGa

Aluminum Gallium

³Σ

C_∞v

206

AlGa

Aluminum Gallium

¹Σ

C_∞v

207

Ga₂

Gallium diatomic

³P_iu

208

HBBH

Diborane(2)

³Σ_G

D_∞h

209

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

210

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

211

B₂H₆

Diborane

¹A_g

D_2h

212

B₂H₆⁺

Diborane cation

213

Ga₂H₆

digallane

¹A_G

D_2h

214

BeC

Beryllium Carbide

³Σ^-

C_∞v

215

BeC

Beryllium Carbide

216

CaC

Calcium monocarbide

217

AlC

Aluminum carbide

⁴Σ

C_∞v

218

BSi

Boron silicide

⁴Σ

C_∞v

219

BSi

Boron silicide

²Σ

C_∞v

220

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

221

C₂

Carbon diatomic

³Σ_g^-

222

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

223

SiC

silicon monocarbide

³Σ

C_∞v

224

SiC

silicon monocarbide

¹Σ

C_∞v

225

GeC

Germanium monocarbide

¹Σ

C_∞v

226

SiGe

Silicon Germanium

227

C₂H

Ethynyl radical

²Σ

C_∞v

228

C₂H^-

Ethynyl anion

¹Σ

C_∞v

229

C₂H₂

Acetylene

¹Σ_g

D_∞h

230

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

231

C₂H₂⁺

acetylene cation

232

H₂CC^-

vinylidene anion

233

HCCH^-

acetylene anion

234

HCCH^-

acetylene anion

235

Si₂H₂

disilyne

236

Si₂H₂

disilyne

237

Si₂H₂

disilyne

238

Si₂H₂

disilyne

239

CH₃Li

methyl lithium

¹A₁

C_3v

240

CH₂BH

methyleneborane

¹A₁

C_2v

241

C₂H₃

vinyl

²A^'

C_s

242

C₂H₃^-

vinyl anion

¹A^'

C_s

243

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

244

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

245

C₂H₄

Ethylene

¹A_g

D_2h

246

C₂H₄^-

Ethylene anion

²A_g

C_2h

247

C₂H₄⁺

Ethylene cation

²B₃

D₂

248

Si₂H₄

Disilene

249

Si₂H₄

Disilene

250

Si₂H₄

Disilene

251

CH₃BH₂

methylborane

¹A^'

C_s

252

C₂H₅

Ethyl radical

²A^'

C_s

253

C₂H₆

Ethane

¹A_1g

D_3d

254

Si₂H₆

disilane

¹E_u

D_3d

255

LiN

Lithium Nitride

³Σ

C_∞v

256

LiP

Lithium monophosphide

257

LiP

Lithium monophosphide

258

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

259

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

260

MgN

Magnesium Nitride

261

MgN

Magnesium Nitride

262

Boron monophosphide

³Π

C_∞v

263

Boron monophosphide

¹Σ

C_∞v

264

AlP

Aluminum monophosphide

³Σ

C_∞v

265

AlP

Aluminum monophosphide

³Π

C_∞v

266

AlP

Aluminum monophosphide

¹Σ

C_∞v

267

GaP

Gallium monophosphide

³Σ

C_∞v

268

GaP

Gallium monophosphide

¹Σ

C_∞v

269

GaAs

Gallium arsenide

³Π

270

GaAs

Gallium arsenide

¹Σ

271

boron nitride

³Π

C_∞v

272

boron nitride

¹Σ

C_∞v

273

Cyano radical

²Σ

C_∞v

274

CN^-

cyanide anion

¹Σ

C_∞v

275

SiP

Silicon monophosphide

²Π

C_∞v

276

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

277

N₂

Nitrogen diatomic

278

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

279

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

280

Phosphorus mononitride

¹Σ

C_∞v

281

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

282

HCN

Hydrogen cyanide

¹Σ

C_∞v

283

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

284

HNC⁺

hydrogen isocyanide cation

285

HCP⁺

Phosphaethyne cation

286

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

287

LiNH₂

lithium amide

288

HBNH

Boranimine

¹Σ

C_∞v

289

H₂NN

Isodiazene

290

N₂H₂

(E)-diazene

¹A_g

C_2h

291

N₂H₂

(Z)-Diazene

¹A₁

C_2v

292

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

293

CH₂NH

Methanimine

¹A^'

C_s

294

CH₂NH⁺

Methanimine cation

295

CHNH₂

aminomethylene

296

CHNH₂⁺

Aminocarbene cation

297

BH₂NH₂

Boranamine

298

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

299

N₂H₄

Hydrazine

¹A

C₂

300

N₂H₄⁺

hydrazine cation

²A_G

C_2h

301

CH₃NH₂

methyl amine

¹A^'

C_s

302

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

303

SiH₃NH₂

Silane, amino

304

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

305

BH₃PH₃

borane phosphine

306

BH₃NH₃

borane ammonia

¹A₁

C_3v

307

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

308

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

309

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

310

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

311

N₂H₇⁺

ammonia ammonium dimer

312

LiO

lithium oxide

²Σ

C_∞v

313

LiS

Lithium monosulfide

²Π

C_∞v

314

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

315

NaO

sodium monoxide

²Σ

C_∞v

316

Potassium monoxide

²Σ

C_∞v

317

KO⁺

Potassium monoxide cation

³Σ

C_∞v

318

NaS

Sodium sulfide

²Π

C_∞v

319

LiSe

Lithium monoselenide

320

CaO

Calcium monoxide

¹Σ

C_∞v

321

CaS

Calcium sulfide

¹Σ

C_∞v

322

boron monoxide

²Σ

C_∞v

323

ScO

Scandium monoxide

²Σ

C_∞v

324

GaO

Gallium monoxide

²Σ

C_∞v

325

GaS

Gallium monosulfide

326

Carbon monoxide

¹Σ

C_∞v

327

CO^-

carbon monoxide anion

²Π

C_∞v

328

CO⁺

carbon monoxide cation

²Σ

C_∞v

329

SiO

Silicon monoxide

¹Σ

C_∞v

330

SiS

silicon monosulfide

¹Σ

C_∞v

331

TiO

Titanium monoxide

³Δ

C_∞v

332

CSe

Carbon monoselenide

¹Σ

C_∞v

333

GeO

Germanium monoxide

¹Σ

C_∞v

334

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

335

GeS

Germanium monosulfide

¹Σ

C_∞v

336

SiSe

Silicon Monoselenide

337

SiSe⁺

Silicon Monoselenide cation

338

GeSe

Germanium monoselenide

339

Nitric oxide

²Π

C_∞v

340

NO^-

nitric oxide anion

³Σ

C_∞v

341

NO⁺

nitric oxide cation

¹Σ

C_∞v

342

Mononitrogen monosulfide

²Π

C_∞v

343

Phosphorus monoxide

²Π

C_∞v

344

phosphorus sulfide

²Σ

C_∞v

345

Vanadium monoxide

⁴Σ^-

346

NSe

Nitrogen monoselenide

²Π

C_∞v

347

AsS

Arsenic monosulfide

²Π

C_∞v

348

PSe

Phosphorus monoselenide

²Π

C_∞v

349

AsSe

Arsenic monoselenide

²Π

C_∞v

350

O₂

Oxygen diatomic

³Σ_g

D_∞h

351

O₂^-

oxygen diatomic anion

²Π

D_∞h

352

O₂^--

dioxygen dianion

353

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

354

Sulfur monoxide

³Σ

C_∞v

355

Sulfur monoxide

¹Σ

C_∞v

356

SO⁺

sulfur monoxide cation

²Π

C_∞v

357

S₂

Sulfur diatomic

³Σ_g

D_∞h

358

SeO

Selenium monoxide

³Σ

C_∞v

359

Se₂

Selenium diatomic

³Σ_g

D_∞h

360

LiOH

lithium hydroxide

¹Σ

C_∞v

361

KOH

Potassium hydroxide

¹Σ

C_∞v

362

BeOH

beryllium monohydroxide

²A^'

C_s

363

BeOH

beryllium monohydroxide

²Σ

C_∞v

364

HBO

Boron hydride oxide

¹Σ

C_∞v

365

HBS

hydrogen boron sulfide

¹Σ

C_∞v

366

COH

Hydroxymethylidyne

367

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

368

HCO

Formyl radical

²A^'

C_s

369

HCO^-

formyl anion

¹A^'

C_s

370

HCO⁺

Formyl cation

¹Σ

C_∞v

371

HNO

Nitrosyl hydride

¹A^'

C_s

372

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

373

NOH

Hydroxyimidogen

³A^"

C_s

374

NOH⁺

O-protonated nitric oxide

²A^'

C_s

375

HO₂

Hydroperoxy radical

²A^"

C_s

376

HO₂⁺

Hydroperoxy cation

³A^"

C_s

377

HSO⁺

Sulfur Monoxide, S-protonated

378

SOH

Sulfur Hydroxide

379

SOH⁺

Sulfur Monoxide, protonated

380

H₂CO

Formaldehyde

¹A₁

C_2v

381

H₂CO^-

formaldehyde anion

²A^'

C_s

382

H₂CO^-

formaldehyde anion

383

H₂CO⁺

formaldehyde cation

²B₂

C_2v

384

H₂CS

Thioformaldehyde

¹A₁

C_2v

385

H₂CS^-

thioformaldehyde anion

386

H₂CS^-

thioformaldehyde anion

387

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

388

H₂CSe

Selenoformaldehyde

389

H₂NO

nitroxide

²B₁

C_2v

390

H₂NO

nitroxide

²A^'

C_s

391

H₂O₂

Hydrogen peroxide

¹A

C₂

392

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

393

H₂OO

water oxide

394

HOSH

hydrogen thioperoxide

395

H₂S₂

Disulfane

¹A

C₂

396

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

397

H₂Se₂

hydrogen diselenide

398

CH₂OH

Hydroxymethyl radical

²A

C₁

399

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

400

CH₃O^-

methoxy anion

¹A₁

C_3v

401

CH₃O⁺

Methoxy cation

³A₁

C_3v

402

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

403

NH₂OH

hydroxylamine

¹A^'

C_s

404

NH₂OH⁺

Hydroxylamine cation

405

H₂POH

Phosphinous acid

¹A₁^'

CS trans

406

H₂POH

Phosphinous acid

¹A₁^'

CS cis

407

H₃PO

Phosphine oxide

¹A₁

C_3v

408

NH₂SH

Thiohydroxylamine

409

NH₂SH

Thiohydroxylamine

410

NH₃S

sulfidoazane

411

CH₃OH

Methyl alcohol

¹A^'

C_s

412

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

413

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

414

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

415

CH₃SH

Methanethiol

¹A^'

C_s

416

CH₃SH⁺

Methanethiol cation

²A^"

C_s

417

SiH₃OH

silanol

418

NH₂OH₂⁺

protonated hydroxylamine

419

NH₃OH⁺

N-protonated hydroxylamine

420

H₂OH₂O

water dimer

¹A^'

C_s

421

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

422

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

423

LiF

lithium fluoride

¹Σ

C_∞v

424

LiCl

lithium chloride

¹Σ

C_∞v

425

NaF

sodium fluoride

¹Σ

C_∞v

426

NaF⁺

sodium fluoride cation

²Σ

C_∞v

427

NaCl

Sodium Chloride

¹Σ

C_∞v

428

LiBr

Lithium Bromide

¹Σ

C_∞v

429

LiF⁺

lithium fluoride cation

²Π

C_∞v

430

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

431

TiCl

Titanium Monochloride

⁴Σ

C_∞v

432

ZnF

Zinc monofluoride

²Σ

C_∞v

433

CaBr

Calcium monobromide

434

Boron monofluoride

¹Σ

C_∞v

435

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

436

AlCl

Aluminum monochloride

¹Σ

C_∞v

437

ScF

Scandium monofluoride

¹Σ

C_∞v

438

GaF

Gallium monofluoride

¹Σ

C_∞v

439

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

440

AlBr

Aluminum monobromide

441

GaCl

Gallium monochloride

¹Σ_G

C_∞v

442

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

443

GaBr

Gallium monobromide

444

Fluoromethylidyne

²Π

C_∞v

445

SiF

silicon monofluoride

²Π

C_∞v

446

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

447

SiCl

Clorosilylidyne

²Π

C_∞v

448

CBr

Carbon monobromide

²Π

C_∞v

449

GeF

Germanium monofluoride

²Π

C_∞v

450

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

451

GeCl

Germanium monochloride

²Π

C_∞v

452

GeCl⁺

Germanium monochloride cation

453

SiBr

Silicon monobromide

²Π

C_∞v

454

SiBr⁺

Silicon monobromide cation

455

NCl

nitrogen monochloride

³Σ

C_∞v

456

AsF

Arsenic monofluoride

³Σ

C_∞v

457

AsCl

Arsenic monochloride

³Σ

C_∞v

458

PBr

Phosphorus monobromide

459

Oxygen monofluoride

²Π

C_∞v

460

ClO

Monochlorine monoxide

²Π

C_∞v

461

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

462

Monosulfur monofluoride

²Π

C_∞v

463

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

464

SCl

sulfur monochloride

²Π

C_∞v

465

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

466

BrO

Bromine monoxide

²Π

C_∞v

467

BrO⁺

Bromine monoxide cation

468

SeF

Selenium monofluoride

²Π

C_∞v

469

SBr

Sulfur monobromide radical

470

SBr⁺

Sulfur monobromide cation

471

SeCl

Selenium monochloride

²Π

C_∞v

472

SeBr

Selenium monobromide

473

BrCl

Bromine monochloride

¹Σ

C_∞v

474

F₂

Fluorine diatomic

¹Σ_g

D_∞h

475

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

476

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

477

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

478

ClF⁺

clorine monofluoride cation

²Π

C_∞v

479

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

480

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

481

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

482

BrF

Bromine monofluoride

¹Σ

C_∞v

483

Br₂

Bromine diatomic

¹Σ_g

D_∞h

484

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

485

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

486

HCF

Fluoromethylene

¹A^'

C_s

487

HCF

Fluoromethylene

³A^"

C_s

488

HSiF

fluorosilylene

489

HSiCl

Chlorosilylene

490

HSiBr

monobromosilylene

491

HOF

Hypofluorous acid

¹A^'

C_s

492

HOCl

hypochlorous acid

¹A^'

C_s

493

HOCl⁺

hypochlorous acid cation

494

F₂H⁺

Fluorine, protonated

¹A^'

C_s

495

ClFH⁺

Chlorine fluoride, F-protonated

496

FClH⁺

Chlorine fluoride, Cl-protonated

497

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

498

CH₂Br

bromomethyl radical

499

CH₂F

fluoromethyl radical

²A

C_s

500

CH₂F⁺

fluoromethyl cation

501

CH₂Cl⁺

chloromethyl cation

502

CH₂Cl

chloromethyl radical

²A^'

C_s

503

CH₂Cl

chloromethyl radical

²B₁

C_2v

504

NH₂Cl

chloramine

¹A^'

C_s

505

CH₃F⁺

methyl fluoride cation

506

CH₃F

Methyl fluoride

¹A₁

C_3v

507

CH₃Cl

Methyl chloride

¹A₁

C_3v

508

CH₃Cl⁺

Methyl chloride cation

509

SiH₃F

monofluorosilane

¹A₁

C_3v

510

SiH₃Cl

chlorosilane

¹A₁

C₁

511

CH₃Br

methyl bromide

¹A₁

C_3v

512

GeH₃F

monofluorogermane

513

GeH₃Cl

monochlorogermane

514

SiH₃Br

bromosilane

¹A₁

C_3v

515

NH₃Cl⁺

protonated monochloroammonia

516

CH₃ClH⁺

methyl chloride, protonated

517

NH₄Cl

Ammonium chloride

518

LiNe⁺

Lithium Neon cation

519

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

520

Ar₂

Argon diatomic

¹S_g

D_∞h

521

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

522

Li₃

Lithium trimer

²B₂

C_2v

523

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

524

C₃

carbon trimer

¹Σ_g

D_∞h

525

C₃

carbon trimer

¹A₁

C_2v

526

SiC₂

Silicon dicarbide

527

C₃H₃

cyclopropenyl radical

²A^'

C_s

528

C₃H₄

cyclopropene

¹A₁

C_2v

529

CH₂CCH₂

allene

¹A₁

D_2d

530

CH₃CCH

propyne

¹A^'

C_3v

531

C₃H₅

Allyl radical

²A₂

C_2v

532

C₃H₅

Allyl radical

²A^"

C_s

533

C₃H₆

Cyclopropane

¹A₁^'

D_3h

534

CH₂CHCH₃

Propene

¹A^'

C_s

535

C₃H₇

n-Propyl radical

²A^"

C₁

536

C₃H₇⁺

cyclopropane, protonated

537

CH₃CHCH₃

Isopropyl radical

²A

C₂

538

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

539

C₃H₈

Propane

¹A₁

C_2v

540

Si₃H₈

trisilane

541

LiCN

lithium cyanide

¹Σ

C*V LiCN

542

LiCN

lithium cyanide

¹A^'

C_s

543

LiCN

lithium cyanide

¹Σ

C*V LiNC

544

NaCN

Sodium Cyanide

¹Σ

C_∞v

545

NaCN

Sodium Cyanide

¹A

C_s

546

NaCN

Sodium Cyanide

¹Σ

C_∞v

547

KCN

Potassium cyanide

¹Σ

C_∞v

548

KCN

Potassium cyanide

¹Σ

C_∞v

549

KCN

Potassium cyanide

¹A^'

C_s

550

ZnCN

Zinc monocyanide

²Σ

C_∞v

551

ZnNC

Zinc isocyanide

²Σ

C_∞v

552

AlCN

Aluminum monocyanide

553

AlNC

Aluminum isocyanide

554

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

555

CNN

Diazocarbene

556

NCN

Cyanoimidogen

³Σ_g

D_∞h

557

NCN

Cyanoimidogen

¹Σ_g

D_∞h

558

N₃

azide radical

²Π_g

D_∞h

559

N₃⁺

azide cation

³Σ_g

D_∞h

560

N₃⁺

azide cation

³Σ

C_∞v

561

HCCN

cyanomethylene

³A^"

C_s

562

HCCN

cyanomethylene

³Σ

C_∞v

563

HCCN

cyanomethylene

564

HN₃

hydrogen azide

¹A^'

C_s

565

HN₃⁺

Hydrazoic acid cation

566

HNCNH

diiminomethane

¹A

C₂

567

NH₂CN

cyanamide

¹A₁

C_2v

568

HNNNH⁺

1,2-Triazadienium

569

NH₂NN⁺

hydrazoic acid, protonated

570

CH₃CN

Acetonitrile

¹A₁

C_3v

571

CH₃CN^-

acetonitrile anion

²E

C_3v

572

CH₃CN^-

acetonitrile anion

²A^'

C_s

573

CHNCH₂

2H-Azirine

574

CHNHCH

1H-Azirine

575

H₂CCNH

Ethenimine

576

H₂CNCH

methyleneaminomethylene

577

HCCNH₂

Ethynamine

578

HCNCH₂⁺

2H-Azirine cation

579

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

580

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

581

NH₂CNH⁺

cyanamide, cn protonated

582

NH₃CN⁺

cyanamide, amine protonated

583

CH₂CHNH

vinylazine

²A^"

CS cis

584

CH₂CHNH

vinylazine

²A^"

CS trans

585

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

586

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

587

CH₃CH₂NH₂

Ethylamine

588

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

589

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

590

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

591

Li₂O

dilithium oxide

¹Σ_g

D_∞h

592

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

593

Li₂S

dilithium sulfide

¹A₁

C_2v

594

Na₂O

disodium monoxide

¹Σ_g

Linear

595

Na₂O

disodium monoxide

¹A₁

C_2v

596

Na₂S

Sodium sulfide

597

Na₂S

Sodium sulfide

598

LiO₂

Lithium dioxide

599

NaO₂

Sodium superoxide

600

CCO

Dicarbon monoxide

³Σ

C_∞v

601

CCO

Dicarbon monoxide

¹Π

C_∞v

602

NCO

isocyanato radical

²Π

C_∞v

603

N₂O

Nitrous oxide

¹Σ

C_∞v

604

N₂O^-

Nitrous oxide anion

²A^'

C_s

605

CO₂

Carbon dioxide

¹Σ_g

D_∞h

606

OCS

Carbonyl sulfide

¹Σ

C_∞v

607

CS₂

Carbon disulfide

¹Σ_g

D_∞h

608

TiO₂

Titanium dioxide

¹A₁

C_2v

609

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

610

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

611

OCSe

Carbonyl selenide

¹Σ

C_∞v

612

SCSe

Carbon sulfide selenide

613

CSe₂

Carbon diselenide

¹A₁

D_∞h

614

NO₂

Nitrogen dioxide

²A₁

C_2v

615

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

616

NSO

sulfinyl amidogen

617

SNO

Nitrogen oxide sulfide

618

O₃

Ozone

¹A₁

C_s

619

SO₂

Sulfur dioxide

¹A₁

C_2v

620

SSO

Disulfur monoxide

¹A^'

C_s

621

S₃

Sulfur trimer

¹A₁

C_2v

622

S₃

Sulfur trimer

623

S₃⁺

Sulfur trimer cation

²B₂

C_2v

624

SeO₂

Selenium dioxide

¹A₁

C_2v

625

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

626

HCCO

ketenyl radical

²Π

C_∞v

627

HCCO

ketenyl radical

²A^"

C_s

628

HCNO

fulminic acid

¹Σ

C_∞v

629

HCNO

fulminic acid

¹A^'

C_s

630

HNCS

Isothiocyanic acid

631

HSCN

thiocyanic acid

¹A^'

C_s

632

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

633

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

634

HOCO

Hydrocarboxyl radical

¹A^'

cis

635

HOCO

Hydrocarboxyl radical

¹A^'

trans

636

O₃H⁺

protonated ozone

¹A^'

C_s

637

O₃H⁺

protonated ozone

638

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

639

C₂H₂O

Oxirene

¹A₁

C_2v

640

CH₂CO

Ketene

¹A₁

C_2v

641

CH₂CS

Thioketene

642

Be(OH)₂

Beryllium hydroxide

643

Be(OH)₂

Beryllium hydroxide

644

NH₂NO

Nitrosamide

¹A

C₁

645

H₂COO

Dioxymethyl radical

²A^'

C_s

646

H₂COO⁺

dioxymethyl cation

²A^'

C_s

647

HCOOH

Formic acid

¹A^'

C_s

648

HCOOH

Formic acid

649

HSSSH

trisulfane

¹A^'

C_s

650

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

651

BH₃CO

Borane carbonyl

¹A₁

C_3v

652

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

653

CH₂COH⁺

ketene, protonated

654

CH₂NOH

formaldoxime

¹A^'

C_s

655

CH₃NO

nitrosomethane

¹A^'

C_s

656

CNOH₃

1,2-oxaziridine

¹A

C₁

657

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

658

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

659

CHSNH₂

thioformamide

660

NHCHSH

Methanimidothioic acid

661

C₂H₄O

Ethylene oxide

¹A₁

C_2v

662

C₂H₄O⁺

ethylene oxide cation

663

CH₃CHO

Acetaldehyde

¹A^'

C_s

664

CH₃CHO⁺

acetaldehyde cation

665

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

666

C₂H₄S

Thiirane

¹A₁

C_2v

667

CH₂CHSH

Ethenethiol

668

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

669

NH₂CHOH⁺

Formamide, O-protonated

670

CH₃SSH

Hydrogen methyl disulfide

671

HSCH₂SH

Methanedithiol

672

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

673

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

674

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

675

NH₂CH₂OH

aminomethanol

676

CH₃CH₂OH

Ethanol

¹A^'

C_s

677

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

678

CH₃CH₂SH

ethanethiol

¹A^'

C_s

679

CH₃CH₂SH

ethanethiol

¹A

C₁

680

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

681

CH₃SCH₃⁺

dimethyl sulfide cation

682

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

683

CuF₂

Copper difluoride

²Π_g

D_∞h

684

CNF

iso cyanogen fluoride

¹Σ

C_∞v

685

BrCN

Cyanogen bromide

¹Σ

C_∞v

686

FBO

Boron monofluoride monoxide

687

BeBr₂

Beryllium bromide

688

CaBr₂

Calcium dibromide

689

FCO

Carbonyl fluoride

²A^'

C_s

690

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

691

ClCO

carbonyl monochloride

²A^'

C_s

692

BF₂

Boron difluoride radical

²A₁

C_2v

693

FNO

Nitrosyl fluoride

¹A^'

C_s

694

ClNO

Nitrosyl chloride

¹A^'

C_s

695

FNS

Thionitrosyl fluoride

¹A^'

C_s

696

FSN

Thiazyl fluoride

¹A^'

C_s

697

OPCl

Phosphorus oxychloride

698

CF₂

Difluoromethylene

¹A₁

D_∞h

699

CFCl

chlorofluoromethylene

¹A^'

C_s

700

SiF₂

Silicon difluoride

¹A₁

C_2v

701

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

702

GeCl₂

Germanium dichloride

¹A₁

C_2v

703

CBr₂

dibromomethylene

¹A₁

C_2v

704

CBr₂

dibromomethylene

³B₁

C_2v

705

FOO⁺

Fluorine dioxide cation

706

OClO

Chlorine dioxide

²B₁

D_∞h

707

OClO^-

Chlorine dioxide anion

¹A^'

C_s

708

ClSO

Sulfur chloride oxide

²A^"

C_s

709

BrOO

Bromine dioxide

710

OBrO

Bromine dioxide radical

²B₁

C_2v

711

PF₂

Phosphorus difluoride

712

PF₂⁺

Phosphorus difluoride cation

713

FClO

chlorosyl fluoride

¹A^'

C_s

714

ClOF

Chlorine hypofluorite

¹A^'

C_s

715

SF₂

sulfur difluoride

¹A₁

C_2v

716

SCl₂

Sulfur dichloride

¹A₁

C_2v

717

SeF₂

Selenium difluoride

718

SeCl₂

Selenium Dichloride

719

SBr₂

Sulfur dibromide

720

SeBr₂

Selenium dibromide

721

Br₃^-

tribromide anion

722

SFCl

Sulfur chloride fluoride

723

HCCF

Fluoroacetylene

¹Σ

C_∞v

724

HCCCl

Chloroacetylene

¹Σ

C_∞v

725

HCCBr

bromoacetylene

¹Σ

C_∞v

726

HFCO⁺

formyl fluoride cation

²A^'

C_s

727

CHCl₂

dichloromethyl radical

²B₁

C_2v

728

CHCl₂

dichloromethyl radical

²A^'

C_s

729

CHF₂

difluoromethyl radical

²A

C_s

730

CHF₂⁺

difluoromethyl cation

731

CHFCl

Chlorofluoromethyl radical

732

CHFCl⁺

Chlorofluoromethyl cation

733

CHCl₂⁺

dichloromethyl cation

734

CHBr₂

dibromomethyl radical

735

NHF₂

difluoramine

736

NHCl₂

dichloroamine

737

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

738

SiH₂F₂

difluorosilane

739

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

740

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

741

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

742

CH₂Br₂

dibromomethane

¹A₁

C_2v

743

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

744

CH₃MgBr

Methyl Magnesium Bromide

745

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

746

CH₂FOH

fluoromethanol

747

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

748

CHClCH₃

1-chloroethyl radical

²A

C₁

749

C₂H₅Br

Ethyl bromide

¹A^'

C_s

750

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

751

C₄

Carbon tetramer

³Σ_g

D_∞h

752

C₄

Carbon tetramer

753

C₄H₂

Diacetylene

¹Σ_g

D_∞h

754

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

755

C₄H₄

Tetrahedrane

756

C₄H₆

1-Methylcyclopropene

¹A

C₁

757

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

758

C₄H₈

methylcyclopropane

¹A^'

C_s

759

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

760

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

761

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

762

Li₃N

trilithium nitride

¹A^'

D_3h

763

Li₃N

trilithium nitride

¹A₁

C_3v

764

C₂N₂

Cyanogen

¹Σ_g

D_∞h

765

As₄

Arsenic tetramer

¹A₁

T_d

766

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

767

H₂CNCN

cyanamide, methylene

768

HNCCNH

Ethenediimine

769

CH₃N₃

methyl azide

¹A^'

C_s

770

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

771

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

772

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

773

C₂H₅CN

ethyl cyanide

¹A^'

C_s

774

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

775

H₂NCHCHNH₂

diaminoethylene

776

CH₇N₃

triaminomethane

777

C₄H₈

cyclobutane

¹A₁

D_2d

778

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

779

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

780

N(SiH₃)₃

trisilylamine

781

(CH₃)₃NH⁺

protonated trimethyl amine

782

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

783

K₂O₂

dipotassium dioxide

784

C₃O

Tricarbon monoxide

¹Σ

C_∞v

785

ONNO

NO dimer

¹A_g

trans C2H

786

ONNO

NO dimer

¹A₁

cis C2V

787

S₂N₂

Disulfur dinitride

¹A_G

D_2h

788

CS₃^--

Carbonotrithioate

789

NO₃^-

nitrate anion

¹A₁^'

D_3h

790

SO₃

Sulfur trioxide

¹A₁^'

D_3h

791

SO₃^--

Sulfate dianion

792

S₄

Sulfur tetramer

793

S₄

Sulfur tetramer

794

S₄

Sulfur tetramer

795

HNO₃

Nitric acid

¹A^'

C_s

796

NH₂NO₂

nitramide

¹A^'

C_s

797

C₃H₂O

Propadienal

798

C₃H₂O

Propadienal

799

C₂H₂O₂

Ethanedial

¹A_g

C_2h

800

H₂SO₃

Sulfurous acid

¹A^'

C_s

801

C₂H₃NO

Nitrosoethylene

802

CH₃NCO

methylisocyante

803

HOCH₂CN

cyanomethanol

804

CH₃NO₂

Methane, nitro-

¹A^'

C_s

805

NH₂COOH

Carbamic acid

¹A^'

C_s

806

NH₂COOH

Carbamic acid

¹A

C₁

807

H₃AlO₃

Aluminum hydroxide

808

CH₂CHCHO

Acrolein

¹A^'

C_s

809

CH₂CHCHO

Acrolein

810

NH₂CONH₂

Urea

¹A

C₂

811

NH₂CONH₂

Urea

¹A^'

C_s

812

NH₂CONH₂

Urea

¹A₁

C_2v

813

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

814

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

815

CH₃COCH₂

Acetonyl radical

²A^"

C_s

816

CH₂C(OH)NH₂

1-amino vinyl alchohol

817

CH₃C(OH)=NH

Ethaninidic acid

818

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

819

HCONHCH₃

N-methylformamide

¹A^'

CS cis

820

HCONHCH₃

N-methylformamide

¹A^'

CS trans

821

CH₃CSNH₂

Ethanethioamide

822

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

823

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

824

C₃H₅OH

Cyclopropanol

¹A

C₁

825

C₃H₆O

2-Propen-1-ol

¹A

C₁

826

C₃H₆O

Acetone enol

¹A^'

C_s

827

C₃H₆O

Oxetane

¹A₁

C_2v

828

C₃H₆O

Oxetane

¹A^'

C_s

829

CH₃CH₂CHO

Propanal

¹A^'

C_s

830

CH₃COCH₃

Acetone

¹A₁

C_2v

831

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

832

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

833

C₃H₇OH

1-Propanol

834

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

835

Li₂F₂

Lithium fluoride dimer

836

FNO₂

Nitryl fluoride

¹A₁

C_2v

837

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

838

ClONO

chlorine nitrite

¹A^'

CS cis

839

CF₂O

Carbonic difluoride

¹A₁

C_2v

840

CF₂O⁺

Carbonic difluoride cation

841

BF₃

Borane, trifluoro-

¹A^'

D_3h

842

BF₃⁺

boron trifluoride cation

²B₂

C_2v

843

BF₃⁺

boron trifluoride cation

844

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

845

BClF₂

Chlorodifluoroborane

846

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

847

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

848

BCl₃⁺

Boron Trichloride cation

849

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

850

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

851

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

852

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

853

CF₂Cl

difluorochloromethyl radical

854

SiF₃

Silicon trifluoride radical

²A₁

C_3v

855

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

856

CFCl₂

dichlorofluoromethyl radical

857

CBr₃

tribromomethyl radical

858

ClO₂F

Chloryl fluoride

¹A^'

C_s

859

ClOOCl

Dichlorine dioxide

¹A

C₂

860

SSCl₂

Thiothionyl chloride

861

NF₃

Nitrogen trifluoride

¹A₁

C_3v

862

NCl₃

nitrogen trichloride

¹A₁

C_3v

863

AsCl₃

Arsenous trichloride

¹A₁

C_3v

864

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

865

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

866

ClF₃

Chlorine trifluoride

¹A₁

C_2v

867

HClO₃

Chloric Acid

¹A^'

C_s

868

HClO₃

Chloric Acid

¹A

C₁

869

CHF₃

Methane, trifluoro-

¹A₁

C_3v

870

SiHF₃

trifluorosilane

871

CHCl₃

Chloroform

¹A₁

C_3v

872

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

873

CHFClBr

fluorochlorobromomethane

¹A

C₁

874

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

875

CHBr₂F

dibromofluoromethane

876

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

877

AsF₃H⁺

Arsenic trifluoride, protonated

878

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

879

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

880

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

881

CHBrCHBr

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

882

CHBrCHBr

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

883

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

884

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

885

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

886

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

887

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

888

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

889

CH₂BrCH₂Cl

1-bromo-2-chloroethane

890

CH₂BrCH₂Cl

1-bromo-2-chloroethane

891

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

892

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

893

CH₂CHCH₂F

Allyl Fluoride

894

CH₂CHCH₂F

Allyl Fluoride

895

CH₃CHCHF

trans-1-Fluoro-1-propene

896

CH₂FCH₂OH

2-fluoroethanol

897

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

898

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

899

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

900

CH₂FCH₂CH₃

1-Fluoropropane

901

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

902

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

903

B₅H₉

pentaborane9

904

C₅H₄

pentatetraene

905

C₅H₆

Propellane

¹A₁

D_3h

906

C₅H₈

Bicyclo[1.1.1]pentane

907

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

908

CH₂N₄

1H-Tetrazole

¹A^'

C_s

909

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

910

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

911

C₄H₄N

pyrrolide radical

²A₂

C_2v

912

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

913

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

914

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

915

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

916

C₄H₅N

Pyrrole

¹A₁

C_2v

917

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

918

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

919

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

920

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

921

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

922

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

923

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

924

B₂O₃

diboron trioxide

925

B₂O₃

diboron trioxide

926

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

927

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

928

ONONO

Nitrosyl nitrite

¹A₁

C_2v

929

CHOOCHO

diformyl ether

930

C₃H₃NO

Isoxazole

¹A^'

C_s

931

C₃H₃NO

Oxazole

¹A^'

C_s

932

C₃H₃NS

Thiazole

933

C₄H₄O

Furan

¹A₁

C₂

934

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

935

C₄H₄Se

selenophene

936

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

937

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

938

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

939

CH₂CHSCHCH₂

Divinyl sulfide

940

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

941

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

942

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

943

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

944

C₄H₁₀O

Methyl propyl ether

¹A

C₁

945

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

946

C₄H₉SH

1-Butanethiol

947

BrONO₂

Bromine nitrate

¹A^'

C_s

948

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

949

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

950

TiF₄

Titanium tetrafluoride

¹A₁

T_d

951

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

952

GeF₄

Germanium tetrafluoride

¹A₁

T_d

953

CCl₄

Carbon tetrachloride

¹A₁

T_d

954

CBrCl₂F

bromodichlorofluoromethane

955

CBr₂ClF

dibromochlorofluoromethane

956

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

957

CFBr₃

fluorotribromomethane

¹A₁

C_3v

958

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

959

CBr₄

Carbon tetrabromide

¹A₁

T_d

960

SiBr₄

Silicon tetrabromide

¹A₁

T_d

961

GeBr₄

Germanium tetrabromide

962

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

963

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

964

SeF₄

Selenium tetrafluoride

965

SCl₄

Sulfur tetrachloride

966

CH₂ClCCCl

1,3-dichloropropyne

967

CHCl₂CCH

3,3-dichloropropyne

968

CHCl₂CHO

dichloroacetaldehyde

969

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

970

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

971

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

972

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

973

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

974

CH₂FCH₂CH₂F

1,3-difluoropropane

975

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

976

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

977

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

978

C₂H₂N₂O

Furazan

979

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

980

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

981

C₆H₂

hexatriyne

¹Σ_g

D_∞h

982

C₆H₆

Prismane

983

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

984

C₆H₆

Benzene

¹A_1g

D_6h

985

C₆H₆

Benzvalene

¹A₁

C_2v

986

C₆H₆

Dewar Benzene

987

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

988

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

989

C₆H₈

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

¹A^'

C_2h

990

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

991

C₆H₁₀

3-Hexyne

¹A₁

C_2v

992

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

993

C₆H₁₂

hex-1-ene

¹A^'

C_s

994

N₃P₃

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

995

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

996

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

997

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

998

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

999

C₃H₂O₃

vinylene carbonate

1000

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1001

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1002

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1003

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1004

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1005

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1006

C₅H₆O

2H-Pyran

1007

C₅H₆O

Pentadienal

1008

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1009

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1010

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1011

C₅H₈O

Cyclopentanone

¹A

C₂

1012

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1013

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1014

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1015

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1016

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1017

C₄F₂

difluorobutadiyne

1018

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1019

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1020

C₂ClF₃

Ethene, chlorotrifluoro-

1021

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1022

CFClCClF

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

¹A_G

C_2h

1023

CFClCFCl

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

¹A₁

C_2v

1024

C₂Br₄

tetrabromoethene

1025

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1026

SiF₅^-

silicon pentafluoride anion

1027

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1028

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1029

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1030

CHFClCHClF

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

¹A_G

C_i

1031

CHFClCHFCl

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

¹A

C₂

1032

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1033

CHCl₂CHCl₂

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

1034

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1035

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1036

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1037

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1038

C₄H₈O₂

Butanoic acid

¹A

C₁

1039

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1040

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1041

CH(CN)₃

tricyanomethane

1042

HN=C=C(CN)₂

Dicyanoketenimine

1043

C₅H₄O₂

furfural

¹A^'

OCCO cis

1044

C₅H₄O₂

furfural

¹A^'

OCCO trans

1045

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1046

C₅H₈O₂

Acetylacetone

¹A

C₂

1047

C₇H₁₀

Norbornene

1048

C₆H₁₂O

Oxepane

1049

F₂CCCF₂

tetrafluoroallene

1050

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1051

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1052

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1053

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1054

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1055

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1056

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1057

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1058

C₈H₈

cubane

¹A_1G

O_h

1059

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1060

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1061

S₄N₄

Tetrasulfur tetranitride

1062

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1063

C₅H₉NO₂

Proline

¹A

C₁

1064

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1065

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1066

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1067

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1068

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1069

C₆H₄Cl₂

1,4-dichlorobenzene

1070

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1071

C₉H₂₀

Nonane

¹A₁

C_2v

1072

C(CN)₄

tetracyanomethane

¹A₁

T_d

1073

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1074

C₃F₆

hexafluoropropene

1075

C₈H₁₈O

1-Octanol

1076

C₁₀H₈

Azulene

¹A₁

C_2v

1077

C₁₀H₈

naphthalene

¹A_g

D_2h

1078

C₁₀H₁₀

bullvalene

1079

C₁₀H₂₂

Decane

¹A_G

C_2h

1080

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1081

C₁₂H₈

biphenylene

¹A_g

D_2h

1082

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1083

S₂F₁₀

disulphur decafluoride

1084

C₁₃H₁₀

Fluorene

1085

C₁₄H₁₄

Bibenzyl

¹A

C₂

1086

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1087

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1088

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	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH	sodium hydride	nah
18	NaH^-	sodium hydride anion	nah-
19	NaH⁺	sodium hydride cation	nah+
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	CaH	Calcium monohydride	cah
35	CaH⁺	Calcium monohydride cation	cah+
36	ZnH	Zinc monohydride	znh
37	BeH₂	beryllium dihydride	beh2
38	CaH₂	Calcium Hydride	cah2
39	ZnH₂	Zinc hydride	znh2
40	B^-	Boron atom anion	b-
41	BH^-	boron monohydride anion	bh-
42	BH⁺	boron monohydride cation	bh+
43	AlH	aluminum monohydride	alh
44	AlH^-	aluminum monohydride anion	alh-
45	AlH⁺	aluminum monohydride cation	alh+
46	BH₂	boron dihydride	bh2
47	BH₂^-	boron dihydride anion	bh2-
48	BH₂⁺	Boron dihydride cation	bh2+
49	AlH₂	aluminum dihydride	alh2
50	AlH₂^-	aluminum dihydride anion	alh2-
51	AlH₂⁺	aluminum dihydride cation	alh2+
52	BH₃	boron trihydride	bh3
53	BH₃^-	boron trihydride anion	bh3-
54	AlH₃⁺	aluminum trihydride cation	alh3+
55	GaH₃	Gallium trihydride	gah3
56	AlH₄^-	Aluminum tetrahydride anion	alh4-
57	C^-	Carbon atom anion	c-
58	Ti	Titanium atom	ti
59	Ti^-	Titanium atom anion	ti-
60	Ti⁺	Titanium atom cation	ti+
61	Sn	Tin atom	sn
62	Sn⁺	Tin cation	sn+
63	CH^-	methylidyne anion	ch-
64	CH⁺	Methylidyne cation	ch+
65	SiH^-	silicon monohydride anion	sih-
66	SiH₂^-	silicon dihydride anion	sih2-
67	SiH₂⁺	silicon dihydride cation	sih2+
68	GeH₂^-	germylene anion	geh2-
69	SiH₃^-	Silyl anion	sih3-
70	CD₄	methane-d4	cd4
71	CH₂D₂	methane-d2	ch2d2
72	CH₃D	methane-d	ch3d
73	CH₄⁺	Methane cation	ch4+
74	CHD₃	methane-d3	chd3
75	SiH₄⁺	Silane cation	sih4+
76	SnH₄	Stannane	snh4
77	N^-	Nitrogen atom anion	n-
78	P^-	Phosphorus atom anion	p-
79	P⁺	Phosphorus atom cation	p+
80	Sb	Antimony atom	sb
81	NH	Imidogen	nh
82	NH^-	Imidogen anion	nh-
83	NH⁺	imidogen cation	nh+
84	PH^-	phosphorus monohydride anion	ph-
85	PH⁺	phosphorus monohydride cation	ph+
86	AsH⁺	Arsenic monohydride cation	ash+
87	SbH	Antimony monohydride	sbh
88	ND₂	Amidogen-d2	nd2
89	NH₂^-	amino anion	nh2-
90	PH₂	Phosphino radical	ph2
91	PH₂^-	Phosphino anion	ph2-
92	PH₂⁺	Phosphino cation	ph2+
93	AsH₂	Arsenic dihydride	ash2
94	AsH₂⁺	Arsenic dihydride cation	ash2+
95	ND₃	Ammonia-d3	nd3
96	SbH₃	Stibine	sbh3
97	O^-	Oxygen atom anion	o-
98	Cr	Chromium atom	cr
99	Te	Tellurium atom	te
100	Te⁺	Tellurium atom cation	te+
101	DO	Hydroxyl-d	od
102	DS	Mercapto-d	ds
103	TeH	Telluryl radical	teh
104	D₂O	Deuterium oxide	d2o
105	D₂S	Hydrogen sulfide-d2	d2s
106	H₂S^-	Hydrogen sulfide anion	h2s-
107	H₂Te	Hydrogen Telluride	h2te
108	Mn	Manganese atom	mn
109	I	Iodine atom	iodine
110	I^-	Iodine atom anion	iodine-
111	I⁺	Iodine atom cation	iodine+
112	DF	Hydrofluoric acid-d	df
113	DCl	Hydrochloric acid-d	dcl
114	HI	Hydrogen iodide	hi
115	HI⁺	Hydrogen iodide cation	hi+
116	H₂F⁺	dihydrogen fluoride cation	h2f+
117	H₂I⁺	Iodonium	h2i+
118	Ne^-	Neon atom anion	ne-
119	Ar^-	Argon atom anion	ar-
120	Ar⁺	Argon atom cation	ar+
121	Fe	Iron atom	fe
122	Xe	Xenon atom	xe
123	NeH⁺	neon hydrogen cation	neh+
124	XeH⁺	Xenon, protonated	xeh+
125	Co	Cobalt atom	cobalt
126	Ni	Nickel atom	ni
127	Li₂	Lithium diatomic	li2
128	Li₂^-	lithium diatomic anion	li2-
129	NaLi^-	lithium sodium anion	lina-
130	NaLi⁺	lithium sodium cation	lina+
131	LiK	Lithium Potassium	lik
132	NaK	Sodium Potassium	nak
133	K₂	Potassium diatomic	k2
134	Cu₂	Copper diatomic	cu2
135	LiBe	Lithium Beryllium	libe
136	LiMg	Lithium magnesium	limg
137	NaBe	Sodium Beryllium	nabe
138	NaMg	Sodium Magnesium	namg
139	Be₂^-	Beryllium diatomic anion	be2-
140	Be₂⁺	Beryllium diatomic cation	be2+
141	Mg₂^-	magnesium diatomic anion	mg2-
142	Mg₂⁺	magnesium diatomic cation	mg2+
143	B₂^-	Boron diatomic anion	b2-
144	Al₂	Aluminum diatomic	al2
145	Al₂^-	aluminum diatomic anion	al2-
146	Al₂⁺	aluminum diatomic cation	al2+
147	LiBH₄	Lithium borohydride	libh4
148	Al₂H₆	dialane	al2h6
149	LiC	Lithium Carbide	lic
150	BC	boron monocarbide	bc
151	BC^-	boron monocarbide anion	bc-
152	BC⁺	boron monocarbide cation	bc+
153	C₂^-	carbon diatomic anion	c2-
154	SiC^-	silicon monocarbide anion	sic-
155	SiC⁺	silicon monocarbide cation	sic+
156	Si₂	Silicon diatomic	si2
157	Si₂^-	silcon diatomic anion	si2-
158	Si₂⁺	silcon diatomic cation	si2+
159	Ge₂	Germanium diatomic	ge2
160	C₂H⁺	Ethynyl cation	c2h+
161	ZnCH₂	Zinc methylene	znch2
162	CCH₂	vinylidene	vinylidene
163	CuCH₃	monomethyl copper	cuch3
164	ZnCH₃	Zinc monomethyl	znch3
165	CH₃CH	methylmethylene	ch3ch
166	CH₂SiH₂	silaethylene	ch2sih2
167	C₂H₅^-	Ethyl anion	c2h5-
168	C₂H₅⁺	Ethyl cation	c2h5+
169	C₂H₆⁺	ethane cation	c2h6+
170	CH₃SiH₃	methyl silane	ch3sih3
171	GeH₃CH₃	methyl germane	geh3ch3
172	C₂H₇⁺	Ethane, protonated	c2h7+
173	LiN⁺	Lithium Nitride cation	lin+
174	BeN	Beryllium mononitride	ben
175	BeN^-	Beryllium mononitride anion	ben-
176	BN^-	boron nitride anion	bn-
177	AlN^-	aluminum mononitride anion	aln-
178	AlN⁺	aluminum mononitride cation	aln+
179	GaN	Gallium mononitride	gan
180	BN⁺	boron nitride cation	bn+
181	AlN	Aluminum nitride	aln
182	CN⁺	Cyano cation	cn+
183	CP	Carbon monophosphide	cp
184	CP^-	carbon monophosphide anion	cp-
185	CP⁺	carbon monophosphide cation	cp+
186	SiN	Silicon nitride	sin
187	SiN^-	silicon mononitride anion	sin-
188	SiN⁺	silicon mononitride cation	sin+
189	SiP^-	Silicon monophosphide anion	sip-
190	SiP⁺	Silicon monophosphide cation	sip+
191	TiN	Titanium mononitride	tin
192	PN^-	phosphorus nitride anion	pn-
193	PN⁺	phosphorus nitride cation	pn+
194	P₂^-	phosphorus diatomic anion	p2-
195	P₂⁺	phosphorus diatomic cation	p2+
196	AsN	Arsenic mononitride	asn
197	AsP	Arsenic monophosphide	asp
198	SbN	Antimony nitride	sbn
199	As₂	Arsenic diatomic	as2
200	HNB	hydrogen nitrogen boron	hnb
201	HNC	hydrogen isocyanide	hnc
202	HCN^-	Hydrogen cyanide anion	hcn-
203	HCP	Phosphaethyne	hcp
204	NNH	Dinitrogen monohydride	nnh
205	HPO	Hydrogen phosphorus oxide	hpo
206	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
207	CNH₂	Aminomethylidyne radical	cnh2
208	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
209	H₂CN	Dihydrogen cyanide radical	h2cn
210	H₂CN⁺	hydrocyanonium cation	h2cn+
211	HCNH	methyleneazane	hcnh
212	HCNH⁺	N-protonated HCN	hcnh+
213	CH₂PH	Phosphaethene	ch3p
214	P₂H₄	Diphosphine	p2h4
215	CH₃PH₂	Methyl phosphine	ch3ph2
216	CH₃NH₃⁺	protonated methylamine	ch3nh3+
217	LiO^-	lithium oxide anion	lio-
218	LiO⁺	lithium oxide cation	lio+
219	NaO^-	sodium oxide anion	nao-
220	NaO⁺	sodium oxide cation	nao+
221	CuO	Copper Monoxide	cuo
222	BeO	beryllium oxide	beo
223	BeO^-	Beryllium monoxide anion	beo-
224	BeO⁺	Beryllium monoxide cation	beo+
225	BeS	beryllium sulfide	bes
226	MgO	magnesium oxide	mgo
227	MgO^-	magnesium oxide anion	mgo-
228	MgO⁺	magnesium oxide cation	mgo+
229	MgS	magnesium sulfide	mgs
230	MgS^-	magnesium sulfide anion	mgs-
231	MgS⁺	magnesium sulfide cation	mgs+
232	ZnO	zinc monoxide	zno
233	ZnS	Zinc sulfide	zns
234	BeS^-	Beryllium monosulfide anion	bes-
235	BeS⁺	Beryllium monosulfide cation	bes+
236	BO^-	boron monoxide anion	bo-
237	AlO	Aluminum monoxide	alo
238	AlO^-	Aluminum monoxide anion	alo-
239	AlO⁺	aluminum monoxide cation	alo+
240	BS	boron sulfide	bs
241	BS^-	boron monosulfide anion	bs-
242	BS⁺	boron monosulfide cation	bs+
243	AlS	Aluminum sulfide	als
244	AlS^-	aluminum monosulfide anion	als-
245	AlS⁺	aluminum monosulfide cation	als+
246	BO⁺	boron monoxide cation	bo+
247	CS	carbon monosulfide	cs
248	CS^-	carbon monosulfide anion	cs-
249	CS⁺	carbon monosulfide cation	cs+
250	SiO^-	silicon monoxide anion	sio-
251	SiO⁺	silicon monoxide cation	sio+
252	SiS^-	silicon monosulfide anion	sis-
253	SiS⁺	silicon monosulfide cation	sis+
254	CSe^-	Carbon monoselenide anion	cse-
255	CSe⁺	Carbon monoselenide cation	cse+
256	NS^-	nitrogen sulfide anion	ns-
257	NS⁺	nitrogen sulfide cation	ns+
258	PO^-	phosphorus monoxide anion	po-
259	PO⁺	phosphorus monoxide cation	po+
260	PS^-	phosphorus monosulfide anion	ps-
261	PS⁺	phosphorus monosulfide cation	ps+
262	AsO	Arsenic monoxide	aso
263	SO^-	sulfur monoxide anion	so-
264	S₂^-	sulfur diatomic anion	s2-
265	S₂⁺	sulfur diatomic cation	s2+
266	SeO^-	selenium monoxide anion	seo-
267	SeO⁺	selenium monoxide cation	seo+
268	SeS	Selenium monosulfide	ses
269	SeS^-	selenium monosulfide anion	ses-
270	SeS⁺	selenium monosulfide cation	ses+
271	TeO	Tellurium monoxide	teo
272	Se₂^-	selenium diatomic anion	se2-
273	Se₂⁺	selenium diatomic cation	se2+
274	Te₂	Tellurium diatomic	te2
275	NaOH	sodium hydroxide	naoh
276	MgOH	magnesium hydroxide	mgoh
277	CaOH	Calcium monohydroxide	caoh
278	HCS	Thioformyl radical	hcs
279	HCS^-	Thioformyl anion	hcs-
280	HCS⁺	Thioformyl cation	hcs+
281	HNO^-	Nitrosyl hydride anion	hno-
282	HNS	Sulfur imide	hns
283	HNS^-	Sulfur imide anion	hns-
284	HO₂^-	Hydroperoxy anion	ho2-
285	HS₂	Thiosulfeno radical	hs2
286	HOCH	hydroxycarbene	hoch
287	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
288	CH₃O	Methoxy radical	ch3o
289	CH₃S	thiomethoxy	ch3s
290	NH₃O	Ammonia Oxide	nh3o
291	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
292	CH₃SeH	Methane selenol	ch3seh
293	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
294	H₂ONH₃	Water Ammonia Dimer	h2onh3
295	LiCl^-	lithium chloride anion	licl-
296	LiCl⁺	lithium chloride cation	licl+
297	NaF^-	sodium fluoride anion	naf-
298	KF	Potassium Fluoride	kf
299	NaCl^-	sodium chloride anion	nacl-
300	NaCl⁺	sodium chloride cation	nacl+
301	KCl	Potassium Chloride	kcl
302	CuF	Copper monofluoride	cuf
303	LiBr^-	lithium bromide anion	libr-
304	LiBr⁺	lithium bromide cation	libr+
305	CuCl	Copper monochloride	cucl
306	NaBr	Sodium Bromide	nabr
307	NaBr^-	sodium bromide anion	nabr-
308	NaBr⁺	sodium bromide cation	nabr+
309	KBr	Potassium Bromide	kbr
310	LiI	Lithium Iodide	lii
311	NaI	Sodium Iodide	nai
312	KI	Potassium Iodide	ki
313	LiF^-	lithium fluoride anion	lif-
314	BeF	Beryllium monofluoride	bef
315	BeF^-	Beryllium monofluoride anion	bef-
316	BeF⁺	Beryllium monofluoride cation	bef+
317	BeCl	beryllium monochloride	becl
318	MgF	Magnesium monofluoride	mgf
319	MgF^-	magnesium fluoride anion	mgf-
320	CaF	Calcium monofluoride	caf
321	MgCl	magnesium monochloride	mgcl
322	MgCl^-	magnesium monochloride anion	mgcl-
323	MgCl⁺	magnesium monochloride cation	mgcl+
324	CaCl	calcium monochloride	cacl
325	ZnF^-	Zinc monofluoride anion	znf-
326	ZnF⁺	Zinc monofluoride cation	znf+
327	ZnCl	Zinc monochloride	zncl
328	BeCl^-	beryllium monochloride anion	becl-
329	BeCl⁺	beryllium monochloride cation	becl+
330	BF^-	Boron monofluoride anion	bf-
331	BF⁺	Boron monofluoride cation	bf+
332	AlF^-	Aluminum monofluoride anion	alf-
333	AlF⁺	Aluminum monofluoride cation	alf+
334	BCl	boron monochloride	bcl
335	BCl^-	boron monochloride anion	bcl-
336	BCl⁺	boron monochloride cation	bcl+
337	AlCl^-	aluminum monochloride anion	alcl-
338	AlCl⁺	aluminum monochloride cation	alcl+
339	BBr	Boron monobromide	bbr
340	AlI	Aluminum monoiodide	ali
341	CF^-	carbon monofluoride anion	cf-
342	CF⁺	carbon monofluoride cation	cf+
343	CCl	carbon monochloride	ccl
344	CCl^-	carbon monochloride anion	ccl-
345	CCl⁺	carbon monochloride cation	ccl+
346	SiF^-	silicon monofluoride anion	sif-
347	SiCl^-	silicon monochloride anion	sicl-
348	SiCl⁺	silicon monochloride cation	sicl+
349	NF	nitrogen fluoride	nf
350	NF^-	nitrogen monofluorine anion	nf-
351	NF⁺	nitrogen monofluoirde cation	nf+
352	NCl^-	nitrogen monochloride anion	ncl-
353	NCl⁺	nitrogen monochloride cation	ncl+
354	PF	phosphorus monofluoride	pf
355	PF^-	phosphorus monofluoride anion	pf-
356	PF⁺	phosphorus monofluoride cation	pf+
357	PCl	phosphorus chloride	pcl
358	PCl^-	phosphorus monochloride anion	pcl-
359	PCl⁺	phosphorus monochloride cation	pcl+
360	NBr	nitrogen monobromide	nbr
361	SbF	Antimony monofluoride	sbf
362	SbCl	Antimony monochloride	sbcl
363	FO^-	flourine oxide anion	fo-
364	FO⁺	fluorine monoxide cation	fo+
365	ClO^-	chlorine monoxide anion	clo-
366	SF^-	sulfur monofluoride anion	sf-
367	SCl^-	sulfur monochloride anion	scl-
368	BrO^-	Bromine monoxide anion	bro-
369	IO	Iodine monoxide	io
370	ClF^-	clorine monofluoride anion	clf-
371	BrF^-	bromine fluoride anion	brf-
372	BrF⁺	bromine fluoride cation	brf+
373	BrCl^-	bromine chloride anion	brcl-
374	BrCl⁺	bromine chloride cation	brcl+
375	IF	Iodine monofluoride	if
376	ICl	Iodine monochloride	icl
377	IBr	Iodine monobromide	ibr
378	I₂	Iodine diatomic	i2
379	I₂⁺	Iodine diatomic cation	i2+
380	HCCl	Chloromethylene	hccl
381	CHBr	bromomethylene	chbr
382	DOCl	Hypochlorous acid-d	docl
383	HOBr	Hypobromous acid	hobr
384	HOBr⁺	Hypobromous acid cation	hobr+
385	HOI	Hypoiodous acid	hoi
386	FHF	Hydrogen difluoride	fhf
387	FHF^-	Hydrogen difluoride anion	fhf-
388	NH₂F	monofluoroamine	nh2f
389	H₂F₂	Hydrogen fluoride dimer	h2f2
390	CD₃F	methylfluoride-d3	cd3f
391	CD₃Cl	methyl chloride d3	cd3cl
392	CH₃I	methyl iodide	ch3i
393	SiH₃I	Silyl Iodide	sih3i
394	Ne₂	Neon diatomic	ne2
395	C₃⁺	carbon trimer cation	c3+
396	C₃H₃	Propargyl radical	propargyl
397	C₃H₃^-	Propargyl anion	c3h3-
398	C₃H₃⁺	cyclopropenyl cation	cpr+
399	C₃H₃⁺	Propargyl cation	c3h3+
400	C₃H₅⁺	Allyl cation	allyl+
401	CH₃CHCH	1-propenyl radical	ch3chch
402	Zn(CH₃)₂	dimethyl zinc	dmz
403	SiH₂(CH₃)₂	dimethylsilane	dms
404	CuCN	Copper cyanide	cucn
405	N₃^-	azide anion	n3-
406	HCNN	diazomethyl radical	hcnn
407	CH₂N₂	diazirine	ch2n2
408	CH₂NN	diazomethane	ch2nn
409	CH₃CN⁺	Acetonitrile cation	ch3cn+
410	CH₃NC	methyl isocyanide	ch3nc
411	CH₃CHN	methylmethaniminyl radical	ch3chn
412	NHCHNH₂	aminomethanimine	cn2h4
413	C₂H₅N	Aziridine	c2h5n
414	CH₂CHNH₂	aminoethene	aminoethene
415	CH₂NCH₃	N-methylmethanimine	nmm
416	CH₃CHNH	ethanimine	ethanimine
417	NH₂BHNH₂	diaminoborane	nh2bhnh2
418	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
419	CH₃NHCH₃	Dimethylamine	ch3nhch3
420	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
421	Li₂O⁺	dilithium oxide cation	li2o+
422	CNO^-	fulminate	cno-
423	NCO^-	cyanate	nco-
424	SCN	thiocyanato radical	scn
425	SCN^-	thiocyanide anion	scn-
426	BO₂	Boron dioxide	bo2
427	BO₂^-	Boron dioxide anion	bo2-
428	BO₂⁺	Boron dioxide cation	bo2+
429	N₂O⁺	Nitrous oxide cation	n2o+
430	NNS	Nitrogen sulfide	nns
431	PPO	Phosphorus oxide phosphide	ppo
432	CO₂^-	Carbon dioxide anion	co2-
433	CO₂⁺	Carbon dioxide cation	co2+
434	OCS⁺	Carbonyl sulfide cation	cos+
435	SiO₂	silicon dioxide	sio2
436	CS₂^-	Carbon disulfide anion	cs2-
437	CS₂⁺	Carbon disulfide cation	cs2+
438	GeS₂	Germanium disulfide	ges2
439	SCTe	Carbon sulfide Telluride	scte
440	NO₂^-	Nitrogen dioxide anion	no2-
441	PO₂	Phosphorus dioxide	po2
442	PO₂^-	Phosphorus dioxide anion	po2-
443	PO₂⁺	Phosphorus dioxide cation	po2+
444	AsO₂	Aresenic dioxide	aso2
445	O₃^-	Ozone anion	o3-
446	O₃⁺	Ozone cation	o3+
447	SO₂^-	Sulfur dioxide anion	so2-
448	SO₂⁺	Sulfur dioxide cation	so2+
449	S₃^-	Sulfur trimer anion	s3-
450	TeO₂	Tellurium Dioxide	teo2
451	CS₂H⁺	Carbon disulfide, protonated	cs2h+
452	HNCO	Isocyanic acid	hnco
453	HOCN	cyanic acid	hocn
454	HCO₂^-	formate anion	hco2-
455	HNNO	nitrosoazane	hnno
456	HCOO	formate neutral radical	hcoo
457	HOCO⁺	Hydrocarboxyl cation	hoco+
458	HNO₂	Nitrous acid	hno2
459	HNO₂⁺	nitrous acid cation	hno2+
460	CH₂CO⁺	Ketene cation	ch2co+
461	HCCOH	ethynol	hccoh
462	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
463	CH₂O₂	Dioxirane	diox
464	H₂O₃	Hydrogen trioxide	h2o3
465	NaOCH₃	Sodium methoxide	naoch3
466	CH₂CHO	Vinyloxy radical	ch2cho
467	CH₃CO	Acetyl radical	ch3co
468	CH₃CO^-	Acetyl anion	ch3co-
469	CH₃CO⁺	acetyl cation	ch3co+
470	CHONH₂	formamide	formamide
471	CH₂OOH	CH2OOH radical	ch2ooh
472	CH₃OO	methylperoxy radical	ch3oo
473	CH₃OO^-	methylperoxy anion	ch3oo-
474	CH₃OO⁺	methylperoxy cation	ch3oo+
475	CH₂CHOH	ethenol	ch2choh
476	H₂CONH₂⁺	protonated formamide	h2conh2+
477	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
478	CH₂(OH)₂	methanediol	ch2o2h2
479	CH₃OOH	Methyl peroxide	ch3ooh
480	H₂OH₂CO	water formaldehyde dimer	h2oh2co
481	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
482	CH₃CH₂O	Ethoxy radical	ethoxy
483	CH₃OCH₂	methoxymethyl radical	ch3och2
484	CH₃OHH₂O	methanol water dimer	ch3ohh2o
485	H₂OCH₃OH	water methanol dimer	h2och3oh
486	ZnF₂	Zinc difluoride	znf2
487	FCN	Cyanogen fluoride	fcn
488	ClCN	chlorocyanogen	clcn
489	ICN	Cyanogen iodide	icn
490	BeF₂	Beryllium fluoride	bef2
491	MgF₂	Magnesium fluoride	mgf2
492	BeCl₂	Beryllium chloride	becl2
493	MgCl₂	Magnesium dichloride	mgcl2
494	CaCl₂	Calcium Chloride	cacl2
495	ZnCl₂	Zinc dichloride	zncl2
496	CaF₂	Calcium difluoride	caf2
497	BrNO	Nitrosyl bromide	brno
498	INO	Nitrosyl iodide	ino
499	CF₂^-	Difluoromethylene anion	cf2-
500	CF₂⁺	Difluoromethylene cation	cf2+

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

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

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

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

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+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

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

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

100

Te⁺

Tellurium atom cation

te+

101

Hydroxyl-d

102

Mercapto-d

103

TeH

Telluryl radical

teh

104

D₂O

Deuterium oxide

d2o

105

D₂S

Hydrogen sulfide-d2

d2s

106

H₂S^-

Hydrogen sulfide anion

h2s-

107

H₂Te

Hydrogen Telluride

h2te

108

Manganese atom

109

Iodine atom

iodine

110

I^-

Iodine atom anion

iodine-

111

I⁺

Iodine atom cation

iodine+

112

Hydrofluoric acid-d

113

DCl

Hydrochloric acid-d

dcl

114

Hydrogen iodide

115

HI⁺

Hydrogen iodide cation

hi+

116

H₂F⁺

dihydrogen fluoride cation

h2f+

117

H₂I⁺

Iodonium

h2i+

118

Ne^-

Neon atom anion

ne-

119

Ar^-

Argon atom anion

ar-

120

Ar⁺

Argon atom cation

ar+

121

Iron atom

122

Xenon atom

123

NeH⁺

neon hydrogen cation

neh+

124

XeH⁺

Xenon, protonated

xeh+

125

Cobalt atom

cobalt

126

Nickel atom

127

Li₂

Lithium diatomic

li2

128

Li₂^-

lithium diatomic anion

li2-

129

NaLi^-

lithium sodium anion

lina-

130

NaLi⁺

lithium sodium cation

lina+

131

LiK

Lithium Potassium

lik

132

NaK

Sodium Potassium

nak

133

K₂

Potassium diatomic

134

Cu₂

Copper diatomic

cu2

135

LiBe

Lithium Beryllium

libe

136

LiMg

Lithium magnesium

limg

137

NaBe

Sodium Beryllium

nabe

138

NaMg

Sodium Magnesium

namg

139

Be₂^-

Beryllium diatomic anion

be2-

140

Be₂⁺

Beryllium diatomic cation

be2+

141

Mg₂^-

magnesium diatomic anion

mg2-

142

Mg₂⁺

magnesium diatomic cation

mg2+

143

B₂^-

Boron diatomic anion

b2-

144

Al₂

Aluminum diatomic

al2

145

Al₂^-

aluminum diatomic anion

al2-

146

Al₂⁺

aluminum diatomic cation

al2+

147

LiBH₄

Lithium borohydride

libh4

148

Al₂H₆

dialane

al2h6

149

LiC

Lithium Carbide

lic

150

boron monocarbide

151

BC^-

boron monocarbide anion

bc-

152

BC⁺

boron monocarbide cation

bc+

153

C₂^-

carbon diatomic anion

c2-

154

SiC^-

silicon monocarbide anion

sic-

155

SiC⁺

silicon monocarbide cation

sic+

156

Si₂

Silicon diatomic

si2

157

Si₂^-

silcon diatomic anion

si2-

158

Si₂⁺

silcon diatomic cation

si2+

159

Ge₂

Germanium diatomic

ge2

160

C₂H⁺

Ethynyl cation

c2h+

161

ZnCH₂

Zinc methylene

znch2

162

CCH₂

vinylidene

163

CuCH₃

monomethyl copper

cuch3

164

ZnCH₃

Zinc monomethyl

znch3

165

CH₃CH

methylmethylene

ch3ch

166

CH₂SiH₂

silaethylene

ch2sih2

167

C₂H₅^-

Ethyl anion

c2h5-

168

C₂H₅⁺

Ethyl cation

c2h5+

169

C₂H₆⁺

ethane cation

c2h6+

170

CH₃SiH₃

methyl silane

ch3sih3

171

GeH₃CH₃

methyl germane

geh3ch3

172

C₂H₇⁺

Ethane, protonated

c2h7+

173

LiN⁺

Lithium Nitride cation

lin+

174

BeN

Beryllium mononitride

ben

175

BeN^-

Beryllium mononitride anion

ben-

176

BN^-

boron nitride anion

bn-

177

AlN^-

aluminum mononitride anion

aln-

178

AlN⁺

aluminum mononitride cation

aln+

179

GaN

Gallium mononitride

gan

180

BN⁺

boron nitride cation

bn+

181

AlN

Aluminum nitride

aln

182

CN⁺

Cyano cation

cn+

183

Carbon monophosphide

184

CP^-

carbon monophosphide anion

cp-

185

CP⁺

carbon monophosphide cation

cp+

186

SiN

Silicon nitride

sin

187

SiN^-

silicon mononitride anion

sin-

188

SiN⁺

silicon mononitride cation

sin+

189

SiP^-

Silicon monophosphide anion

sip-

190

SiP⁺

Silicon monophosphide cation

sip+

191

TiN

Titanium mononitride

tin

192

PN^-

phosphorus nitride anion

pn-

193

PN⁺

phosphorus nitride cation

pn+

194

P₂^-

phosphorus diatomic anion

p2-

195

P₂⁺

phosphorus diatomic cation

p2+

196

AsN

Arsenic mononitride

asn

197

AsP

Arsenic monophosphide

asp

198

SbN

Antimony nitride

sbn

199

As₂

Arsenic diatomic

as2

200

HNB

hydrogen nitrogen boron

hnb

201

HNC

hydrogen isocyanide

hnc

202

HCN^-

Hydrogen cyanide anion

hcn-

203

HCP

Phosphaethyne

hcp

204

NNH

Dinitrogen monohydride

nnh

205

HPO

Hydrogen phosphorus oxide

hpo

206

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

207

CNH₂

Aminomethylidyne radical

cnh2

208

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

209

H₂CN

Dihydrogen cyanide radical

h2cn

210

H₂CN⁺

hydrocyanonium cation

h2cn+

211

HCNH

methyleneazane

hcnh

212

HCNH⁺

N-protonated HCN

hcnh+

213

CH₂PH

Phosphaethene

ch3p

214

P₂H₄

Diphosphine

p2h4

215

CH₃PH₂

Methyl phosphine

ch3ph2

216

CH₃NH₃⁺

protonated methylamine

ch3nh3+

217

LiO^-

lithium oxide anion

lio-

218

LiO⁺

lithium oxide cation

lio+

219

NaO^-

sodium oxide anion

nao-

220

NaO⁺

sodium oxide cation

nao+

221

CuO

Copper Monoxide

cuo

222

BeO

beryllium oxide

beo

223

BeO^-

Beryllium monoxide anion

beo-

224

BeO⁺

Beryllium monoxide cation

beo+

225

BeS

beryllium sulfide

bes

226

MgO

magnesium oxide

mgo

227

MgO^-

magnesium oxide anion

mgo-

228

MgO⁺

magnesium oxide cation

mgo+

229

MgS

magnesium sulfide

mgs

230

MgS^-

magnesium sulfide anion

mgs-

231

MgS⁺

magnesium sulfide cation

mgs+

232

ZnO

zinc monoxide

zno

233

ZnS

Zinc sulfide

zns

234

BeS^-

Beryllium monosulfide anion

bes-

235

BeS⁺

Beryllium monosulfide cation

bes+

236

BO^-

boron monoxide anion

bo-

237

AlO

Aluminum monoxide

alo

238

AlO^-

Aluminum monoxide anion

alo-

239

AlO⁺

aluminum monoxide cation

alo+

240

boron sulfide

241

BS^-

boron monosulfide anion

bs-

242

BS⁺

boron monosulfide cation

bs+

243

AlS

Aluminum sulfide

als

244

AlS^-

aluminum monosulfide anion

als-

245

AlS⁺

aluminum monosulfide cation

als+

246

BO⁺

boron monoxide cation

bo+

247

carbon monosulfide

248

CS^-

carbon monosulfide anion

cs-

249

CS⁺

carbon monosulfide cation

cs+

250

SiO^-

silicon monoxide anion

sio-

251

SiO⁺

silicon monoxide cation

sio+

252

SiS^-

silicon monosulfide anion

sis-

253

SiS⁺

silicon monosulfide cation

sis+

254

CSe^-

Carbon monoselenide anion

cse-

255

CSe⁺

Carbon monoselenide cation

cse+

256

NS^-

nitrogen sulfide anion

ns-

257

NS⁺

nitrogen sulfide cation

ns+

258

PO^-

phosphorus monoxide anion

po-

259

PO⁺

phosphorus monoxide cation

po+

260

PS^-

phosphorus monosulfide anion

ps-

261

PS⁺

phosphorus monosulfide cation

ps+

262

AsO

Arsenic monoxide

aso

263

SO^-

sulfur monoxide anion

so-

264

S₂^-

sulfur diatomic anion

s2-

265

S₂⁺

sulfur diatomic cation

s2+

266

SeO^-

selenium monoxide anion

seo-

267

SeO⁺

selenium monoxide cation

seo+

268

SeS

Selenium monosulfide

ses

269

SeS^-

selenium monosulfide anion

ses-

270

SeS⁺

selenium monosulfide cation

ses+

271

TeO

Tellurium monoxide

teo

272

Se₂^-

selenium diatomic anion

se2-

273

Se₂⁺

selenium diatomic cation

se2+

274

Te₂

Tellurium diatomic

te2

275

NaOH

sodium hydroxide

naoh

276

MgOH

magnesium hydroxide

mgoh

277

CaOH

Calcium monohydroxide

caoh

278

HCS

Thioformyl radical

hcs

279

HCS^-

Thioformyl anion

hcs-

280

HCS⁺

Thioformyl cation

hcs+

281

HNO^-

Nitrosyl hydride anion

hno-

282

HNS

Sulfur imide

hns

283

HNS^-

Sulfur imide anion

hns-

284

HO₂^-

Hydroperoxy anion

ho2-

285

HS₂

Thiosulfeno radical

hs2

286

HOCH

hydroxycarbene

hoch

287

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

288

CH₃O

Methoxy radical

ch3o

289

CH₃S

thiomethoxy

ch3s

290

NH₃O

Ammonia Oxide

nh3o

291

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

292

CH₃SeH

Methane selenol

ch3seh

293

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

294

H₂ONH₃

Water Ammonia Dimer

h2onh3

295

LiCl^-

lithium chloride anion

licl-

296

LiCl⁺

lithium chloride cation

licl+

297

NaF^-

sodium fluoride anion

naf-

298

Potassium Fluoride

299

NaCl^-

sodium chloride anion

nacl-

300

NaCl⁺

sodium chloride cation

nacl+

301

KCl

Potassium Chloride

kcl

302

CuF

Copper monofluoride

cuf

303

LiBr^-

lithium bromide anion

libr-

304

LiBr⁺

lithium bromide cation

libr+

305

CuCl

Copper monochloride

cucl

306

NaBr

Sodium Bromide

nabr

307

NaBr^-

sodium bromide anion

nabr-

308

NaBr⁺

sodium bromide cation

nabr+

309

KBr

Potassium Bromide

kbr

310

LiI

Lithium Iodide

lii

311

NaI

Sodium Iodide

nai

312

Potassium Iodide

313

LiF^-

lithium fluoride anion

lif-

314

BeF

Beryllium monofluoride

bef

315

BeF^-

Beryllium monofluoride anion

bef-

316

BeF⁺

Beryllium monofluoride cation

bef+

317

BeCl

beryllium monochloride

becl

318

MgF

Magnesium monofluoride

mgf

319

MgF^-

magnesium fluoride anion

mgf-

320

CaF

Calcium monofluoride

caf

321

MgCl

magnesium monochloride

mgcl

322

MgCl^-

magnesium monochloride anion

mgcl-

323

MgCl⁺

magnesium monochloride cation

mgcl+

324

CaCl

calcium monochloride

cacl

325

ZnF^-

Zinc monofluoride anion

znf-

326

ZnF⁺

Zinc monofluoride cation

znf+

327

ZnCl

Zinc monochloride

zncl

328

BeCl^-

beryllium monochloride anion

becl-

329

BeCl⁺

beryllium monochloride cation

becl+

330

BF^-

Boron monofluoride anion

bf-

331

BF⁺

Boron monofluoride cation

bf+

332

AlF^-

Aluminum monofluoride anion

alf-

333

AlF⁺

Aluminum monofluoride cation

alf+

334

BCl

boron monochloride

bcl

335

BCl^-

boron monochloride anion

bcl-

336

BCl⁺

boron monochloride cation

bcl+

337

AlCl^-

aluminum monochloride anion

alcl-

338

AlCl⁺

aluminum monochloride cation

alcl+

339

BBr

Boron monobromide

bbr

340

AlI

Aluminum monoiodide

ali

341

CF^-

carbon monofluoride anion

cf-

342

CF⁺

carbon monofluoride cation

cf+

343

CCl

carbon monochloride

ccl

344

CCl^-

carbon monochloride anion

ccl-

345

CCl⁺

carbon monochloride cation

ccl+

346

SiF^-

silicon monofluoride anion

sif-

347

SiCl^-

silicon monochloride anion

sicl-

348

SiCl⁺

silicon monochloride cation

sicl+

349

nitrogen fluoride

350

NF^-

nitrogen monofluorine anion

nf-

351

NF⁺

nitrogen monofluoirde cation

nf+

352

NCl^-

nitrogen monochloride anion

ncl-

353

NCl⁺

nitrogen monochloride cation

ncl+

354

phosphorus monofluoride

355

PF^-

phosphorus monofluoride anion

pf-

356

PF⁺

phosphorus monofluoride cation

pf+

357

PCl

phosphorus chloride

pcl

358

PCl^-

phosphorus monochloride anion

pcl-

359

PCl⁺

phosphorus monochloride cation

pcl+

360

NBr

nitrogen monobromide

nbr

361

SbF

Antimony monofluoride

sbf

362

SbCl

Antimony monochloride

sbcl

363

FO^-

flourine oxide anion

fo-

364

FO⁺

fluorine monoxide cation

fo+

365

ClO^-

chlorine monoxide anion

clo-

366

SF^-

sulfur monofluoride anion

sf-

367

SCl^-

sulfur monochloride anion

scl-

368

BrO^-

Bromine monoxide anion

bro-

369

Iodine monoxide

370

ClF^-

clorine monofluoride anion

clf-

371

BrF^-

bromine fluoride anion

brf-

372

BrF⁺

bromine fluoride cation

brf+

373

BrCl^-

bromine chloride anion

brcl-

374

BrCl⁺

bromine chloride cation

brcl+

375

Iodine monofluoride

376

ICl

Iodine monochloride

icl

377

IBr

Iodine monobromide

ibr

378

I₂

Iodine diatomic

379

I₂⁺

Iodine diatomic cation

i2+

380

HCCl

Chloromethylene

hccl

381

CHBr

bromomethylene

chbr

382

DOCl

Hypochlorous acid-d

docl

383

HOBr

Hypobromous acid

hobr

384

HOBr⁺

Hypobromous acid cation

hobr+

385

HOI

Hypoiodous acid

hoi

386

FHF

Hydrogen difluoride

fhf

387

FHF^-

Hydrogen difluoride anion

fhf-

388

NH₂F

monofluoroamine

nh2f

389

H₂F₂

Hydrogen fluoride dimer

h2f2

390

CD₃F

methylfluoride-d3

cd3f

391

CD₃Cl

methyl chloride d3

cd3cl

392

CH₃I

methyl iodide

ch3i

393

SiH₃I

Silyl Iodide

sih3i

394

Ne₂

Neon diatomic

ne2

395

C₃⁺

carbon trimer cation

c3+

396

C₃H₃

Propargyl radical

propargyl

397

C₃H₃^-

Propargyl anion

c3h3-

398

C₃H₃⁺

cyclopropenyl cation

cpr+

399

C₃H₃⁺

Propargyl cation

c3h3+

400

C₃H₅⁺

Allyl cation

allyl+

401

CH₃CHCH

1-propenyl radical

ch3chch

402

Zn(CH₃)₂

dimethyl zinc

dmz

403

SiH₂(CH₃)₂

dimethylsilane

dms

404

CuCN

Copper cyanide

cucn

405

N₃^-

azide anion

n3-

406

HCNN

diazomethyl radical

hcnn

407

CH₂N₂

diazirine

ch2n2

408

CH₂NN

diazomethane

ch2nn

409

CH₃CN⁺

Acetonitrile cation

ch3cn+

410

CH₃NC

methyl isocyanide

ch3nc

411

CH₃CHN

methylmethaniminyl radical

ch3chn

412

NHCHNH₂

aminomethanimine

cn2h4

413

C₂H₅N

Aziridine

c2h5n

414

CH₂CHNH₂

aminoethene

415

CH₂NCH₃

N-methylmethanimine

nmm

416

CH₃CHNH

ethanimine

417

NH₂BHNH₂

diaminoborane

nh2bhnh2

418

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

419

CH₃NHCH₃

Dimethylamine

ch3nhch3

420

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

421

Li₂O⁺

dilithium oxide cation

li2o+

422

CNO^-

fulminate

cno-

423

NCO^-

cyanate

nco-

424

SCN

thiocyanato radical

scn

425

SCN^-

thiocyanide anion

scn-

426

BO₂

Boron dioxide

bo2

427

BO₂^-

Boron dioxide anion

bo2-

428

BO₂⁺

Boron dioxide cation

bo2+

429

N₂O⁺

Nitrous oxide cation

n2o+

430

NNS

Nitrogen sulfide

nns

431

PPO

Phosphorus oxide phosphide

ppo

432

CO₂^-

Carbon dioxide anion

co2-

433

CO₂⁺

Carbon dioxide cation

co2+

434

OCS⁺

Carbonyl sulfide cation

cos+

435

SiO₂

silicon dioxide

sio2

436

CS₂^-

Carbon disulfide anion

cs2-

437

CS₂⁺

Carbon disulfide cation

cs2+

438

GeS₂

Germanium disulfide

ges2

439

SCTe

Carbon sulfide Telluride

scte

440

NO₂^-

Nitrogen dioxide anion

no2-

441

PO₂

Phosphorus dioxide

po2

442

PO₂^-

Phosphorus dioxide anion

po2-

443

PO₂⁺

Phosphorus dioxide cation

po2+

444

AsO₂

Aresenic dioxide

aso2

445

O₃^-

Ozone anion

o3-

446

O₃⁺

Ozone cation

o3+

447

SO₂^-

Sulfur dioxide anion

so2-

448

SO₂⁺

Sulfur dioxide cation

so2+

449

S₃^-

Sulfur trimer anion

s3-

450

TeO₂

Tellurium Dioxide

teo2

451

CS₂H⁺

Carbon disulfide, protonated

cs2h+

452

HNCO

Isocyanic acid

hnco

453

HOCN

cyanic acid

hocn

454

HCO₂^-

formate anion

hco2-

455

HNNO

nitrosoazane

hnno

456

HCOO

formate neutral radical

hcoo

457

HOCO⁺

Hydrocarboxyl cation

hoco+

458

HNO₂

Nitrous acid

hno2

459

HNO₂⁺

nitrous acid cation

hno2+

460

CH₂CO⁺

Ketene cation

ch2co+

461

HCCOH

ethynol

hccoh

462

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

463

CH₂O₂

Dioxirane

diox

464

H₂O₃

Hydrogen trioxide

h2o3

465

NaOCH₃

Sodium methoxide

naoch3

466

CH₂CHO

Vinyloxy radical

ch2cho

467

CH₃CO

Acetyl radical

ch3co

468

CH₃CO^-

Acetyl anion

ch3co-

469

CH₃CO⁺

acetyl cation

ch3co+

470

CHONH₂

formamide

471

CH₂OOH

CH2OOH radical

ch2ooh

472

CH₃OO

methylperoxy radical

ch3oo

473

CH₃OO^-

methylperoxy anion

ch3oo-

474

CH₃OO⁺

methylperoxy cation

ch3oo+

475

CH₂CHOH

ethenol

ch2choh

476

H₂CONH₂⁺

protonated formamide

h2conh2+

477

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

478

CH₂(OH)₂

methanediol

ch2o2h2

479

CH₃OOH

Methyl peroxide

ch3ooh

480

H₂OH₂CO

water formaldehyde dimer

h2oh2co

481

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

482

CH₃CH₂O

Ethoxy radical

ethoxy

483

CH₃OCH₂

methoxymethyl radical

ch3och2

484

CH₃OHH₂O

methanol water dimer

ch3ohh2o

485

H₂OCH₃OH

water methanol dimer

h2och3oh

486

ZnF₂

Zinc difluoride

znf2

487

FCN

Cyanogen fluoride

fcn

488

ClCN

chlorocyanogen

clcn

489

ICN

Cyanogen iodide

icn

490

BeF₂

Beryllium fluoride

bef2

491

MgF₂

Magnesium fluoride

mgf2

492

BeCl₂

Beryllium chloride

becl2

493

MgCl₂

Magnesium dichloride

mgcl2

494

CaCl₂

Calcium Chloride

cacl2

495

ZnCl₂

Zinc dichloride

zncl2

496

CaF₂

Calcium difluoride

caf2

497

BrNO

Nitrosyl bromide

brno

498

INO

Nitrosyl iodide

ino

499

CF₂^-

Difluoromethylene anion

cf2-

500

CF₂⁺

Difluoromethylene cation

cf2+

501

CCl₂

dichloromethylene

ccl2

502

CCl₂^-

dichloromethylene anion

ccl2-

503

CCl₂⁺

dichloromethylene cation

ccl2+

504

SiCl₂

Dichlorosilylene

sicl2

505

GeF₂

Germanium difluoride

gef2

506

FOO

Dioxygen monofluoride radical

foo

507

ClOO

chloroperoxy radical

cloo

508

ClOO⁺

chloroperoxy cation

cloo+

509

OClO⁺

Chlorine dioxide cation

oclo+

510

ClS₂

Sulfur chloride

cls2

511

NF₂

Difluoroamino radical

nf2

512

NF₂⁺

Difluoroamino cation

nf2+

513

F₂O

Difluorine monoxide

f2o

514

SF₂^-

sulfur difluoride anion

sf2-

515

SF₂⁺

sulfur difluoride cation

sf2+

516

Cl₂O

Dichlorine monoxide

cl2o

517

BrOCl

Bromine hypochlorite

brocl

518

BrOBr

Bromine oxide

brobr

519

F₃^-

trifluoride anion

f3-

520

Cl₃^-

trichloride anion

cl3-

521

I₃^-

triiodide

i3-

522

HCCF⁺

fluoroacetylene cation

hccf+

523

HFCO

formyl fluoride

hfco

524

COHCl

Formyl chloride

cohcl

525

COHBr

Formyl bromide

cohbr

526

BHF₂

Difluoroborane

bhf2

527

BHCl₂

Borane, dichloro-

bhcl2

528

HOClO

Chlorous acid

hoclo

529

CH₂FCl

fluorochloromethane

ch2fcl

530

CH₂FI

fluoroiodomethane

ch2fi

531

CH₂ClI

chloroiodomethane

ch2cli

532

CH₂BrI

bromoiodomethane

ch2bri

533

CH₂I₂

Diiodomethane

ch2i2

534

CH₂CHF⁺

fluoroethene cation

ch2chf+

535

C₂H₃Cl

Ethene, chloro-

ch2chcl

536

C₂H₃Br

vinyl bromide

c2h3br

537

C₂H₃I

Vinyl iodide

c2h3i

538

CH₃OCl

methyl hypochlorite

ch3ocl

539

C₂H₅F

fluoroethane

c2h5f

540

CH₃CH₂Cl

Ethyl chloride

c2h5cl

541

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

542

C₂H₅I

Ethyl iodide

c2h5i

543

KrF₂

Krypton difluoride

krf2

544

XeF₂

Xenon difluoride

xef2

545

C₄⁺

Carbon tetramer cation

c4+

546

C₂H₃CCH

1-Buten-3-yne

c2h3cch

547

C₄H₄

cyclobutadiene

cbd

548

H₂CCCCH₂

Butatriene

h2cccch2

549

C₄H₆

Cyclobutene

c822355

550

C₄H₆

Methylenecyclopropane

c6142730

551

CH₂CCHCH₃

1,2-Butadiene

butad12

552

CH₂CHCHCH₂

1,3-Butadiene

c106990

553

CH₃CCCH₃

2-Butyne

c503173

554

CH₃CHCHCH₂

methylallyl radical

c4h7

555

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

556

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

557

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

558

B(CH₃)₃

trimethylborane

bme3

559

Al(CH₃)₃

trimethyl aluminum

tma

560

C(CH₃)₃

Tert-butyl radical

tbutyl

561

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

562

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

563

CH₃CH(CH₃)CH₃

Isobutane

isobutane

564

SiH(CH₃)₃

trimethylsilane

trimsi

565

C₂N₂⁺

Cyanogen cation

c2n2+

566

P₄

Phosphorus tetramer

567

HCCCN

Cyanoacetylene

hcccn

568

C₃H₃N

acrylonitrile

ch2chcn

569

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

570

CH₅N₃

Guanidine

guanidine

571

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

572

CH₆N₃⁺

guanidinium

ch6n3+

573

C₃H₇N

Cyclopropylamine

cpram

574

C₃H₇N

Azetidine

azet

575

C₂H₈N₂

Ethylenediamine

ethdiam

576

CH₃NHNHCH₃

dimethyl hydrazine

dmh

577

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

578

N(CH₃)₃

Trimethylamine

trimeam

579

As(CH₃)₃

trimethyl arsine

tmas

580

Li₂O₂

dilithium dioxide

li2o2

581

B₂O₂

Diboron dioxide

b2o2

582

CO₃^--

carbonate

co3--

583

NO₃

Nitrogen trioxide

no3

584

NO₃⁺

nitrogen trioxide cation

no3+

585

SO₃^-

Sulfur trioxide anion

so3-

586

SO₃⁺

Sulfur trioxide cation

so3+

587

SeO₃

selenium trioxide

seo3

588

TeO₃

Tellurium trioxide

teo3

589

HCO₃^-

bicarbonate anion

hco3-

590

HSO₃

Hydroxysulfonyl radical

hso3

591

C₂H₂CO

cyclopropenone

c2h2co

592

HCCCHO

2-propynal

hcccho

593

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

594

H₂CO₃

Carbonic acid

h2co3

595

H₂CS₃

thiocarbonic acid

h2cs3

596

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

597

CH₃COO^-

acetate anion

ch3coo-

598

CH₃ONO

Methyl nitrite

ch3ono

599

H₃BO₃

Boric acid

h3bo3

600

H₃CO₃⁺

carbonic acid, protonated

h3co3+

601

C₃H₄O

2-Propyn-1-ol

c107197

602

C₃H₄O

allenol

c9000071

603

C₃H₄O

Cyclopropanone

cpone

604

C₃H₄O

Methylketene

c6004440

605

NH₂CONH₂⁺

Urea cation

urea+

606

NH₂CSNH₂

Thiourea

thiourea

607

C₂H₄O₂

1,3-dioxetane

c2h4o2

608

CH₃COOH

Acetic acid

ch3cooh

609

CH₃OCHO

methyl formate

ch3ocho

610

CHOCH₂OH

hydroxy acetaldehyde

haa

611

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

612

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

613

HCOOHH₂O

Formic acid water dimer

hcoohh2o

614

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

615

CH₃CONH₂

Acetamide

acetamide

616

C₂H₅OO

ethylperoxy radical

c2h5oo

617

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

618

C₃H₆O

Propylene oxide

prox

619

CH₃COCH₃^-

acetone anion

ch3coch3-

620

C₃H₆S

Thietane

thietane

621

C₃H₆S

Thiirane, methyl-

methiirane

622

CH₃CSCH₃

Thioacetone

ch3csch3

623

C₂H₆O₂

1,2-Ethanediol

ethdiol

624

CH₃OOCH₃

dimethylperoxide

dmp

625

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

626

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

627

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

628

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

629

C₃H₇SH

1-Propanethiol

prsh

630

CH₃CHSHCH₃

2-Propanethiol

isoprsh

631

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

632

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

633

Na₂F₂

Sodium Fluoride Dimer

na2f2

634

Na₂Cl₂

Disodium dichloride

na2cl2

635

C₂F₂

difluoroacetylene

c2f2

636

C₂Cl₂

dichloroacetylene

c2cl2

637

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

638

ClNO₂

Nitryl chloride

clno2

639

BrONO

Bromine nitrite

brono

640

N₂F₂

(Z)-Difluorodiazene

n2f2_z

641

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

642

COFCl

Carbonic chloride fluoride

cofcl

643

CCl₂O

Phosgene

cl2co

644

Cl₂CS

Thiophosgene

cl2cs

645

COBr₂

Carbonic dibromide

cobr2

646

BF₃^-

Borane, trifluoro- anion

bf3-

647

AlF₂Cl

Aluminum chloride difluoride

alclf2

648

AlFCl₂

Aluminum dichloride fluoride

alcl2f

649

AlCl₃

Aluminum trichloride

alcl3

650

BBr₃

Boron tribromide

bbr3

651

AlBr₃

Aluminum Bromide

albr3

652

ClO₃

Chlorine trioxide

clo3

653

ClO₃^-

chlorate anion

clo3-

654

BrO₃^-

Bromate anion

bro3-

655

CF₃

Trifluoromethyl radical

cf3

656

CCl₃

Trichloromethyl radical

ccl3

657

CCl₃^-

Trichloromethyl anion

ccl3-

658

CCl₃⁺

Trichloromethyl cation

ccl3+

659

SiCl₃

trichlorosilyl radical

sicl3

660

SiCl₃⁺

trichlorosilyl cation

sicl3+

661

FOOF

Perfluoroperoxide

foof

662

F₂SO

Thionyl Fluoride

f2so

663

FSSF

Difluorodisulfane

fssf

664

S₂F₂

Thio-thionyl fluoride

s2f2

665

SOCl₂

thionyl chloride

socl2

666

SeOCl₂

selenium oxychloride

seocl2

667

NF₃^-

Nitrogen trifluoride anion

nf3-

668

NF₃⁺

Nitrogen trifluoride cation

nf3+

669

PF₃

Phosphorus trifluoride

pf3

670

AsF₃

Arsenic trifluoride

asf3

671

PCl₃

Phosphorus trichloride

pcl3

672

SbF₃

Antimony Trifluoride

sbf3

673

SbCl₃

Antimony Trichloride

sbcl3

674

PBr₃

Phosphorus tribromide

pbr3

675

AsBr₃

Arsenic tribromide

asbr3

676

NI₃

Nitrogen triiodide

ni3

677

PI₃

Phosphorus triiodide

pi3

678

ClSSCl

Disulfur dichloride

s2cl2

679

SF₃

Sulfur trifluoride

sf3

680

BrF₃

Bromine trifluoride

brf3

681

IF₃

iodone trifluoride

if3

682

CHF₂Cl

difluorochloromethane

chf2cl

683

CHFCl₂

fluorodichloromethane

chfcl2

684

CDCl₃

trichloromethane-d

cdcl3

685

SiHCl₃

Trichlorosilane

sihcl3

686

CHF₂I

difluoroiodomethane

chf2i

687

CHFClI

fluorochloroiodomethane

chfcli

688

CHCl₂I

dichloroiodomethane

chcl2i

689

CHClBr₂

Methane, dibromochloro-

chclbr2

690

CHBr₃

bromoform

chbr3

691

CHI₃

Iodoform

chi3

692

C₂H₂F₂

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

c2h2f2e

693

C₂H₂F₂

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

c2h2f2z

694

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

695

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

696

CHClCHCl

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

chclchcle

697

CHClCHCl

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

chclchclz

698

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

699

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

700

CH₃COF

Acetyl fluoride

ch3cof

701

CH₂ClCHO

chloroacetaldehyde

ch2clcho

702

CH₃COCl

Acetyl Chloride

ch3cocl

703

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

704

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

705

CH₂CFCH₃

2-fluoropropene

2fpro

706

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

707

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

708

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

709

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

710

CH₃CH₂CH₂Br

n-propyl bromide

prbr

711

CH₃CHBrCH₃

i-propyl bromide

iprbr

712

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

713

C₅H₅

cyclopentadienyl radical

c5h5

714

C₅H₅^-

cylopentadienyl anion

c5h5-

715

C₅H₆

1,3-Cyclopentadiene

c542927

716

C₅H₆

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

c78808

717

C₅H₆

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

c2004695

718

C₅H₆

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

c1574409

719

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

720

C₅H₆

Cyclopropylacetylene

c6746947

721

C₅H₇

1,3-pentadienyl radical

pdyl

722

C₅H₇

cyclopentenyl radical

cpyl

723

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

724

C₅H₈

1,2-Pentadiene

c591957

725

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

726

C₅H₈

1,3-Pentadiene, (E)-

c2004708

727

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

728

C₅H₈

1,4-Pentadiene

c591935

729

C₅H₈

1-pentyne

a1pentyne

730

C₅H₈

2,3-Pentadiene

c591968

731

C₅H₈

Cyclobutane, methylene-

c1120565

732

C₅H₈

Cyclopentene

c142290

733

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

734

C₅H₁₀

1-Butene, 2-methyl-

c563462

735

C₅H₁₀

2-Butene, 2-methyl-

c513359

736

C₅H₁₀

2-Pentene, (E)-

c646048

737

C₅H₁₀

2-Pentene, (Z)-

c627203

738

C₅H₁₀

Cyclopentane

c287923

739

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

740

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

741

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

742

C₅H₁₂

Butane, 2-methyl-

buta2

743

C₅H₁₂

Pentane

pentane

744

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

745

Si(CH₃)₄

tetramethylsilane

tms

746

N₂O₃

Dinitrogen trioxide

n2o3

747

C₃H₂N₂

Malononitrile

c3h2n2

748

C₂H₃N₃

1H-1,2,4-Triazole

c288880

749

C₃H₄N₂

1H-Pyrazole

1hpyraz

750

C₄H₅N

(E)-2-Butenenitrile

c627269

751

C₄H₅N

(Z)-2-Butenenitrile

c1190767

752

C₄H₅N

2H-pyrrole

pyrrole2

753

C₄H₅N

3H-pyrrole

pyrrole3

754

C₄H₅N

Cyclopropanecarbonitrile

c5500210

755

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

756

C₃H₆N₂

3-Aminopropionitrile

c151188

757

C₅H₈

Bicyclo[2.1.0]pentane

c185944

758

C₅H₈

Spiropentane

c157404

759

C₄H₉N

Cyclobutylamine

cbam

760

C₄H₉N

Pyrrolidine

pyrrolidine

761

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

762

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

763

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

764

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

765

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

766

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

767

C₃O₂⁺

Carbon suboxide cation

c3o2+

768

CaCO₃

Calcium Carbonate

caco3

769

PO₄^---

phosphate

po4---

770

SO₄^--

sulfate

so4--

771

HOONO₂

peroxy nitric acid

hoono2

772

HSO₄^-

bisulfate anion

hso4-

773

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

774

C₃H₂O₂

Propiolic acid

c3h2o2

775

CHOCOOH

oxo acetic acid

oaa

776

H₂SO₄

Sulfuric acid

h2so4

777

H₂SeO₄

Selenic acid

h2seo4

778

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

779

CH₃NO₃

Methyl nitrate

ch3no3

780

H₃PO₄

Phosphoric Acid

h3po4

781

C₄H₄O⁺

Furan cation

furan+

782

C₄H₄S

Thiophene

furans

783

C₃H₄O₂

β–Propiolactone

beta

784

C₃H₄O₂

2-Propenoic acid

propenoic2

785

C₃H₄O₂

Methyl glyoxal

megly

786

C₃H₄O₂

propanedial

787

C₃H₄O₂

propenalol

788

HOCHCCHOH

allenediol

aldiol

789

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

790

C₂H₄O₃

trioxolane124

triox

791

HOCH₂COOH

Hydroxyacetic acid

hac

792

CH₂CHCONH₂

Acrylamide

c79061

793

CH₅N₃S

Hydrazinecarbothioamide

c79196

794

H₂NCH₂COOH

Glycine

glycine

795

C₄H₆O

cis-2-butenal

butenal2c

796

C₄H₆O

Cyclobutanone

cbutone

797

C₄H₆O

Furan, 2,3-dihydro-

furan23h

798

C₄H₆O

Furan, 2,5-dihydro-

furan25h

799

CH₂CHOCHCH₂

Vinyl ether

vinylether

800

CHOCHCHCH₃

2-Butenal

butenal2

801

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

802

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

803

C₂H₆N₂O

Urea, methyl-

c598505

804

C₃H₆O₂

1,3-Dioxolane

dioxolane

805

CH₃CH₂COOH

Propanoic Acid

propanoic

806

CH₃COOCH₃

methyl acetate

aame

807

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

808

C₃H₇NO

dimethylformamide

dmf

809

C₃H₇NO

Propanamide

propanam

810

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

811

C₄H₈O

Cyclobutanol

c2919235

812

C₄H₈O

Furan, tetrahydro-

thf

813

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

814

CH₃COCH₂CH₃

2-Butanone

buta2one

815

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

816

CHOCH₂CH₂CH₃

Butanal

butanal

817

C₃H₈O₂

1,3-Propanediol

c504632

818

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

819

C₃H₈O₂

Methane, dimethoxy-

c109875

820

C₃H₈O₂

Propylene glycol

c57556

821

C₃H₈S₂

1,3-Propanedithiol

c109808

822

C₄H₁₀O

1-Butanol

butanol1

823

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

824

C₄H₁₀O

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

butanol2

825

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

826

C₄H₁₀O

Propane, 2-methoxy-

c598538

827

C₄H₁₀O⁺

1-Butanol cation

butanol1+

828

C₂H₅SC₂H₅

Diethyl sulfide

etset

829

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

830

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

831

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

832

FNO₃

Fluorine nitrate

fno3

833

ClONO₂

Chlorine nitrate

clono2

834

TiCl₄

Titanium tetrachloride

ticl4

835

ClO₄^-

perchlorate anion

clo4-

836

BF₄^-

tetrafluoroboron anion

bf4-

837

ClFO₃

Perchloryl fluoride

clfo3

838

SO₂F₂

Sulfuryl fluoride

so2f2

839

SO₂Cl₂

Sulfuryl chloride

so2cl2

840

F₃NO

Nitrogen trifluoride oxide

f3no

841

F₃PO

Phosphoryl fluoride

pf3o

842

Cl₃PO

Phosphoryl chloride

pcl3o

843

CF₄

Carbon tetrafluoride

cf4

844

SiF₄

Silicon tetrafluoride

sif4

845

CFCl₃

Trichloromonofluoromethane

cfcl3

846

CCl₄⁺

Carbon tetrachloride cation

ccl4+

847

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

848

SiCl₄

Silane, tetrachloro-

sicl4

849

CF₃I

trifluoroiodomethane

cf3i

850

CBrCl₃

Methane, bromotrichloro-

cbrcl3

851

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

852

GeCl₄

Germanium Tetrachloride

gecl4

853

CCl₃I

trichloroiodomethane

ccl3i

854

CFClBrI

fluorochlorobromoiodomethane

cfclbri

855

CF₂I₂

difluorodiiodomethane

cf2i2

856

CCl₂I₂

dichlorodiiodomethane

ccl2i2

857

CBr₃I

tribromoiododmethane

cbr3i

858

CI₄

tetraiodomethane

ci4

859

SiI₄

silicon tetraiodide

sii4

860

C₂HF₃

Trifluoroethylene

c2hf3

861

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

862

CHClCCl₂

Trichloroethylene

chclccl2

863

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

864

HClO₄

perchloric acid

hclo4

865

HSO₃F

Fluorosulfonic acid

hso3f

866

CF₃OH

trifluoromethanol

cf3oh

867

CHClCCHCl

1,3-dichloroallene

chclcchcl

868

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

869

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

870

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

871

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

872

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

873

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

874

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

875

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

876

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

877

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

878

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

879

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

880

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

881

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

882

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

883

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

884

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

885

CH₃CClCHCH₃

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

bute2cl2e

886

CH₃CClCHCH₃

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

bute2cl2z

887

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

888

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

889

C₄H₉F

1-fluorobutane

butaf1

890

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

891

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

892

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

893

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

894

XeF₄

Xenon tetrafluoride

xef4

895

C₆H₄

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

c6h4e

896

C₆H₄

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

c6h4z

897

C₆H₄

Benzyne

benzyne

898

C₆H₅

phenyl

899

C₆H₅^-

phenyl anion

phenyl-

900

C₆H₆

2,4-Hexadiyne

hexadiyne

901

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

902

C₆H₆

Trimethylenecycopropane

tmcp

903

C₆H₆⁺

Benzene cation

c6h6+

904

C₆H₈

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

c821078

905

C₆H₈

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

hexatri135

906

C₆H₈

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

hetr234c

907

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

908

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

909

C₆H₈

3-Methylenecyclopentene

c930267

910

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

911

C₆H₈

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

c30830207

912

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

913

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

914

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

915

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

916

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

917

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

918

C₆H₁₀

1-Hexyne

hexyne1

919

C₆H₁₀

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

hexdi24ee

920

C₆H₁₀

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

hexdi24ez

921

C₆H₁₀

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

hexdi24zz

922

C₆H₁₀

2-Hexyne

c764352

923

C₆H₁₀

cyclohexene

924

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

925

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

926

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

927

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

928

C₆H₁₂

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

dmcb12t

929

C₆H₁₂

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

dmcb13t

930

C₆H₁₂

(E)-2-Hexene

e2hexene

931

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

932

C₆H₁₂

(E)-hex-3-ene

e3hexene

933

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

934

C₆H₁₂

(Z)-hex-2-ene

z2hexene

935

C₆H₁₂

(Z)-hex-3-ene

z3hexene

936

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

937

C₆H₁₂

3-methylenepentane

c760214

938

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

939

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

940

C₆H₁₂

Cyclohexane

cyclohexane

941

C₆H₁₂

Cyclopentane, methyl-

c96377

942

C₆H₁₂

Ethylcyclobutane

c4806615

943

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

944

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

945

C₆H₁₄

Hexane

hexane

946

C₆H₁₄

Pentane, 2-methyl-

penta2

947

C₆H₁₄

Pentane, 3-methyl-

penta3

948

C₄N₂

2-Butynedinitrile

c4n2

949

C₂H₂N₄

sym-tetrazine

ttz

950

C₃H₃N₃

1,3,5-Triazine

triazine135

951

CH₃N₅

5-Aminotetrazole

c4418615

952

C₄H₄N₂

1,3-Diazine

diazine13

953

C₄H₄N₂

Pyrazine

pyrazine

954

C₄H₄N₂

Pyridazine

pyridazine

955

C₄H₄N₂

Succinonitrile

c110612

956

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

957

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

958

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

959

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

960

C₅H₅N

E-2,4-pentadienenitrile

bdcn

961

C₅H₅N

Pyridine

pyridine

962

B₃N₃H₆

borazine

963

C₆H₆

Fulvene

fulvene

964

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

965

C₅H₇N

(E)-2-Pentenenitrile

c26294984

966

C₅H₇N

(E)-3-Pentenenitrile

c16529661

967

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

968

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

969

C₅H₇N

Cyclobutanecarbonitrile

c4426113

970

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

971

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

972

C₅H₉N

Pentanenitrile

c110598

973

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

974

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

975

C₅H₁₁N

Cyclopentanamine

cypentam

976

C₅H₁₁N

Piperidine

piper

977

C₄H₁₂N₂

1,2-Butanediamine

c4426486

978

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

979

Li₂CO₃

Lithium Carbonate

li2co3

980

Na₂CO₃

Sodium Carbonate

na2co3

981

C₂O₄^--

oxalate anion

c2o4

982

C₂H₃NO₃

Oxamic acid

oxamic

983

C₄H₄O₂

2(5H)-Furanone

furanone

984

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

985

C₂H₄N₂O₂

Oxalamide

oxalamide

986

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

987

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

988

C₄H₅NO

3-Methylisoxazole

isox3m

989

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

990

C₄H₅NS

4-Methylthiazole

c693958

991

C₅H₆O

2-methylfuran

furan2m

992

C₅H₆O

3-Methylfuran

furan3m

993

C₅H₆S

Thiophene, 2-methyl-

c554143

994

C₅H₆S

Thiophene, 3-methyl-

c616444

995

C₄H₆O₂

2,3-Butanedione

c431038

996

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

997

C₄H₆O₂

Crotonic Acid

crot

998

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

999

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1000

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1001

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1002

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1003

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1004

C₄H₆OS

Vinyl sulfoxide

c1115157

1005

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1006

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1007

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1008

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1009

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1010

C₄H₇NO

2-Pyrrolidinone

c616455

1011

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1012

C₄H₇NO

Methacrylamide

c79390

1013

C₄H₇NO

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

c1120645

1014

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1015

C₃H₇ONO

Propyl nitrite

prono

1016

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1017

CH₃CH(NH₂)COOH

Alanine

alanine

1018

CH₃NHCH₂COOH

Sarcosine

sarcosine

1019

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1020

NH₂COOC₂H₅

Urethane

urethane

1021

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1022

C₅H₈O

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

c1487156

1023

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1024

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1025

C₄H₈O₂

1,3-Dioxane

dioxan13

1026

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1027

C₄H₈O₂

1,4-Dioxane

dioxan14

1028

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1029

C₄H₈OS

s-Ethyl thioacetate

c625605

1030

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1031

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1032

C₄H₉NO

Butanamide

c541355

1033

C₄H₉NO

Propanamide, 2-methyl-

c563837

1034

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1035

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1036

C₅H₁₀O

2-Pentanone

mpk

1037

C₅H₁₀O

Cyclopentanol

c96413

1038

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1039

C₅H₁₀O

Pentanal

pal

1040

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1041

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1042

C₅H₁₀S

Cyclopentanethiol

c1679078

1043

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1044

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1045

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1046

C₄H₁₀O₂

1,3-Butanediol

budiol13

1047

C₄H₁₀O₂

1,4-Butanediol

budiol14

1048

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1049

C₄H₁₀OS

Diethyl sulfoxide

c70291

1050

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1051

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1052

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1053

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1054

C₅H₁₂O

1-Pentanol

pentanol1

1055

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1056

C₅H₁₂O

2-Pentanol

peol2

1057

C₅H₁₂O

3-Pentanol

pentan3ol

1058

C₅H₁₂O

Butane, 1-methoxy-

meobu

1059

C₅H₁₂O

Propane, 1-ethoxy-

proet

1060

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1061

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1062

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1063

C₅H₁₂S

1-Pentanethiol

c110667

1064

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1065

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1066

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1067

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1068

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1069

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1070

C₅H₁₂S

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

c6163640

1071

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1072

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1073

B₂F₄

Diboron tetrafluoride

b2f4

1074

C₂F₄

Tetrafluoroethylene

c2f4

1075

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1076

C₂FCl₃

fluorotrichloroethene

c2fcl3

1077

C₂Cl₄

Tetrachloroethylene

c2cl4

1078

AsF₅

Arsenic pentafluoride

asf5

1079

PCl₅

Phosphorus pentachloride

pcl5

1080

SF₅

Sulfur pentafluoride

sf5

1081

SbCl₅

Antimony pentachloride

sbcl5

1082

BrF₅

bromine pentafluoride

brf5

1083

ClF₅

chlorinepentafluoride

clf5

1084

IF₅

pentafluoroiodine

if5

1085

CF₃CHO

trifluoroacetaldehyde

cf3cho

1086

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1087

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1088

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1089

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1090

CF₃COOH

trifluoroacetic acid

cf3cooh

1091

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1092

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1093

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1094

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1095

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1096

C₄H₈Cl₂

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

c2211678

1097

C₄H₈Cl₂

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

c4028562

1098

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1099

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1100

C₆H₅CH₂

benzyl radical

benzyl

1101

C₆H₅CH₃

toluene

1102

C₇H₈

cycloheptatriene

cht

1103

C₇H₈

Norbornadiene

norbor

1104

C₇H₈

Quadricyclane

qucy

1105

C₇H₁₂

Norbornane

nor

1106

C₇H₁₄

cycloheptane

c7h14

1107

C₇H₁₆

2-methylhexane

2mhex

1108

C₇H₁₆

3-methylhexane

hex3m

1109

C₇H₁₆

heptane

1110

C₆H₇N

2-Methylpyridine

1111

C₆H₅NH₂

aniline

1112

C₆H₁₃N

2-Methylpiperidine

pip2m

1113

C₆H₁₃N

cyclohexanamine

cham

1114

C₆H₁₅N

triethylamine

tea

1115

N₂O₅

Dinitrogen pentoxide

n2o5

1116

C₄H₂O₃

Maleic Anhydride

malan

1117

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1118

C₆H₅O

phenoxy radical

phenoxy

1119

C₅H₅NO

2(1H)-Pyridinone

c72762006

1120

C₅H₅NO

2(3H)-Pyridinone

c9000048

1121

C₅H₅NO

2(5H)-Pyridinone

c9000037

1122

C₅H₅NO

2-Pyridinol

c109104

1123

C₅H₅NO

3(2H)-Pyridinone

c9000004

1124

C₅H₅NO

3(4H)-Pyridinone

c9000026

1125

C₅H₅NO

3(6H)-Pyridinone

c9000015

1126

C₅H₅NO

3-Pyridinol

c109002

1127

C₅H₅NO

4(1H)-Pryidinone

c9000060

1128

C₅H₅NO

4(3H)-Pryidinone

c9000059

1129

C₅H₅NO

4-Pyridinol

c626642

1130

C₆H₅OH

phenol

1131

C₆H₆O

2,4-Cyclohexadienone

c24599573

1132

C₆H₅SH

Benzenethiol

phsh

1133

HO₂CCHNH₂CH₂OH

Serine

serine

1134

C₄H₈O₂S

Sulfolane

sulfolane

1135

CH(C₂H₃)₃

trivinyl methane

tvm

1136

C₆H₁₀O

cyclohexanone

chexo

1137

C₆H₁₂O

hexanal

c6h12o

1138

C₃H₇OC₃H₇

di-n-propyl ether

propr

1139

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1140

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1141

CF₃CHCl₂

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

cf3chcl2

1142

CHCl₂CClF₂

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

chcl2cclf2

1143

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1144

C₆H₅F

Fluorobenzene

bzf

1145

C₆H₅Cl

chlorobenzene

bzcl

1146

C₆H₅Br

bromobenzene

bzbr

1147

C₈H₆

Calicene

calicene

1148

C₆H₅CCH

phenylacetylene

phac

1149

C₈H₆

benzocyclobutadiene

bcbd

1150

C₈H₆

Pentalene

pentalene

1151

C₆H₅CHCH₂

Styrene

styrene

1152

C₈H₈

cyclooctatetraene

cot

1153

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1154

CH₃C₆H₄CH₃

meta-xylene

mxylene

1155

CH₃C₆H₄CH₃

paraxylene

pxylene

1156

C₈H₁₆

cyclooctane

cyclooct

1157

C₈H₁₈

Octane

c8h18

1158

C₆H₅CN

phenyl cyanide

phcn

1159

C₆H₁₂N₂

Triethylenediamine

ted

1160

C₄O₄^--

squarate dianion

c4o4--

1161

S₈

Octasulfur

1162

C₆H₄O₂

parabenzoquinone

pbq

1163

C₄H₄N₂O₂

Uracil

uracil

1164

C₆H₅OCH₃

Anisole

anisole

1165

C₆H₁₂O₂

Methyl pivalate

c598981

1166

C₆H₁₂O₂

Hexanoic acid

hexa

1167

C₄F₄

tetrafluorcyclobutadiene

c4f4

1168

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1169

CF₂ClCF₂Cl

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

cf2clcf2cl

1170

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1171

CF₂ClCFCl₂

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

cf2clcfcl2

1172

CF₃CCl₃

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

cf3ccl3

1173

C₂F₆

hexafluoroethane

c2f6

1174

IF₇

Iodine heptafluoride

if7

1175

C₆H₄F₂

metadifluorobenzene

mdfb

1176

C₆H₄F₂

orthodifluorobenzene

odfb

1177

C₉H₈

Indene

indene

1178

C₉H₈

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

snt

1179

C₉H₁₂

n-propyl benzene

prbz

1180

C₅H₄N₄

purine

1181

C₈H₇N

Indole

indole

1182

C₆H₅NO₂

Nitrobenzene

c6h5no2

1183

C₆H₅COOH

benzoic acid

benzo

1184

CH₃COC₆H₅

acetophenone

acph

1185

C₃Cl₃N₃

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

c3cl3n3

1186

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1187

C₁₀H₁₆

adamantane

1188

C₆N₄

Tetracyanoethylene

tcne

1189

C₆N₄^-

tetracyanoethylene anion

tcne-

1190

C₄F₆

perfluorobutadiene

c4f6

1191

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1192

C₃F₈

perfluoropropane

c3f8

1193

Fe(CO)₅

Iron pentacarbonyl

ipc

1194

Fe(C₅H₅)₂

ferrocene

fecp2

1195

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1196

C₁₂H₈

Acenaphthylene

acenaph

1197

C₁₂H₁₀

biphenyl

1198

C₁₂H₁₀

Heptalene

heptalene

1199

C₆F₆

hexafluorobenzene

c6f6

1200

C₁₄H₁₀

Anthracene

anth

1201

C₁₄H₁₀

Phenanthrene

phenanthrene

1202

C₁₂H₁₀N₂

azobenzene

1203

C₁₆H₁₀

Pyrene

pyrene

1204

C₁₈H₁₂

Tetracene

tetracene

1205

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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