CCCBDB List of Species with completed calculations

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List of which calculations are completed at TPSSh /6-31G

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	NaH	sodium hydride	¹Σ	C_∞v
15	KH	Potassium hydride	¹Σ	C_∞v
16	BeH	beryllium monohydride	²Σ	C_∞v
17	MgH	magnesium monohydride	²Σ	C_∞v
18	CaH	Calcium monohydride	²Σ	C_∞v
19	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
20	TiH	Titanium monohydride	⁴Φ	C_∞v
21	ZnH⁺	Zinc, protonated
22	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	Al	Aluminum atom	²P	K_h
26	Al^-	Aluminum atom anion	³P	K_h
27	Al⁺	Aluminum atom cation	¹S	K_h
28	Sc	Scandium atom	²D	K_h
29	Sc⁺	Scandium cation	³D	K_h
30	Ga	Gallium atom	²P
31	Ga^-	Gallium atom anion	³P	O_h
32	Ga⁺	Gallium atom cation	¹S
33	BH	Boron monohydride	¹Σ	C_∞v
34	BH	Boron monohydride	³Π	C_∞v
35	ScH	Scandium monohydride	¹Σ	C_∞v
36	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
37	GaH	Gallium monohydride	¹Σ	C_∞v
38	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
39	BH₂^-	boron dihydride anion	¹A₁	C_2v
40	BH₃	boron trihydride	¹A₁^'	D_3h
41	BH₃⁺	boron trihydride cation	²B₂	C_2v
42	BH₃⁺	boron trihydride cation		C_2v
43	AlH₃	aluminum trihydride	¹A₁^'	D_3h
44	AlH₃^-	aluminum trihydride anion		C_3v
45	ScH₃	Scandium trihydride	¹A₁^'	D_3h
46	ScH₃	Scandium trihydride	¹A₁	C_3v
47	GaH₃	Gallium trihydride	¹A₁^'	D_3h
48	BH₄	borohydride	²B₂	C_2v
49	BH₄^-	borohydride anion	¹A₁	T_d
50	C	Carbon atom	³P₀	K_h
51	C^-	Carbon atom anion	²D	K_h
52	Si^-	Silicon atom anion	⁴S	K_h
53	Ge	Germanium atom	³P	K_h
54	Ge^-	Germanium anion	⁴S	K_h
55	Ge⁺	Germanium cation	²P	K_h
56	CH	Methylidyne	²Π_1/2	C_∞v
57	SiH	Silylidyne	²Π	C_∞v
58	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
59	GeH	germylidene	²Π	C_∞v
60	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	SiH₂	silicon dihydride	¹A₁	C_2v
68	SiH₂	silicon dihydride	³B₁	C_2v
69	GeH₂	germylene	¹A₁	C_2v
70	CH₃	Methyl radical	²A₁	D_3h
71	CH₃^-	methyl anion	¹A₁	C_3v
72	CH₃⁺	methyl cation	¹A₁^'	D_3h
73	SiH₃	Silyl radical	²A₁	C_3v
74	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
75	GeH₃	Germyl radical	²A₁	C_3v
76	GeH₃⁺	germyl cation	¹A₁^'	D_3h
77	CH₄	Methane	¹A₁	T_d
78	CH₄^-	Methane anion	²A₁	T_d
79	SiH₂D₂	silane-d2
80	SiH₄	Silane	¹A₁	T_d
81	GeH₄	Germane	¹A₁	T_d
82	SiH₅⁺	Silane, protonated
83	N	Nitrogen atom	⁴S	K_h
84	P	Phosphorus atom	⁴S	K_h
85	V	Vanadium atom	⁴F	K_h
86	V⁺	Vanadium atom cation	⁵D	K_h
87	As	Arsenic atomic	⁴S	K_h
88	As^-	Arsenic anion	³P	K_h
89	As⁺	Arsenic cation	³P	K_h
90	PH	phosphorus monohydride	³Σ^-	C_∞v
91	AsH	Arsenic monohydride	³Σ	C_∞v
92	NH₂	Amino radical	²B₁	C_2v
93	NH₂⁺	Amino cation	³B₁	C_2v
94	NH₂⁺	Amino cation	¹A₁	C_2v
95	NH₃	Ammonia	¹A₁	C_3v
96	NH₃^-	Ammonia anion	²A₁	C_3v
97	NH₃⁺	ammonia cation	²A₂^"	D_3h
98	PH₃	Phosphine	¹A₁	C_3v
99	PH₃⁺	Phosphine cation	²A₁	C_3v
100	AsH₃	Arsine	¹A₁	C_3v
101	AsH₃⁺	Arsine cation	²A₁	C_3v
102	AsH₄⁺	Arsonium
103	NH₄	Ammonium radical
104	NH₄⁺	ammonium cation	¹A₁	T_d
105	PH₄	Phosphoranyl radical
106	PH₄⁺	phosphonium cation
107	O	Oxygen atom	³S	K_h
108	S	Sulfur atom	³P	K_h
109	S	Sulfur atom
110	S^-	Sulfur atom anion	²P	K_h
111	S⁺	Sulfur atom cation	⁴S	K_h
112	Se	Selenium atom	³P	K_h
113	Se^-	Selenium atom anion	²P	K_h
114	Se⁺	Selenium atom cation	⁴S	K_h
115	OH	Hydroxyl radical	²Π	C_∞v
116	OH^-	hydroxide anion	¹Σ	C_∞v
117	OH⁺	hydoxyl cation	³Σ	C_∞v
118	HS	Mercapto radical	²Π	C_∞v
119	HS^-	mercapto anion	¹Σ	C_∞v
120	HS⁺	sulfur monohydride cation	³Σ	C_∞v
121	CrH	Chromium hydride	⁶Σ	C_∞v
122	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
123	HSe	Selenium monohydride	²Π	C_∞v
124	HSe^-	selenium monohydride anion	¹Σ	C_∞v
125	HSe⁺	selenium monohydride cation	³Σ	C_∞v
126	H₂O	Water	¹A₁	C_2v
127	H₂O^-	water anion	²A₁	C_2v
128	H₂O^-	water anion	²A^'	C_s
129	H₂O⁺	water cation	²B₁	C_2v
130	HDO	Water-d1	¹A₁	C_2v
131	H₂S	Hydrogen sulfide	¹A₁	C_2v
132	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
133	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
134	H₂Se	Hydrogen selenide	¹A₁	C_2v
135	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
136	H₃O⁺	hydronium cation	¹A₁	C_3v
137	H₃S⁺	Sulfonium cation	¹A₁	C_3v
138	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
139	F	Fluorine atom	²P	K_h
140	F^-	Fluorine atom anion	¹S	K_h
141	F⁺	Fluorine atom cation	³S	K_h
142	F⁺	Fluorine atom cation	¹D	K_h
143	Cl	Chlorine atom	²P	K_h
144	Cl^-	Chlorine atom anion	¹S	K_h
145	Cl⁺	Chlorine atom cation	³P	K_h
146	Cl⁺	Chlorine atom cation	¹D	K_h
147	Br	Bromine atom	²P	K_h
148	Br^-	Bromine atom anion	¹S	K_h
149	Br⁺	Bromine atom cation	³P	K_h
150	HF	Hydrogen fluoride	¹Σ	C_∞v
151	HF^-	hydrogen fluoride anion	²Σ	C_∞v
152	HF⁺	hydrogen fluoride cation	²Π	C_∞v
153	HCl	Hydrogen chloride	¹Σ	C_∞v
154	HCl^-	hydrogen chloride anion	²Σ	C_∞v
155	HCl⁺	hydrogen chloride cation	²Π	C_∞v
156	HBr	hydrogen bromide	¹Σ	C_∞v
157	HBr^-	hydrogen bromide anion	²Σ	C_∞v
158	HBr⁺	hydrogen bromide cation	²Π	C_∞v
159	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
160	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
161	Ne	Neon atom	¹S	K_h
162	Ne	Neon atom
163	Kr	Krypton atom	¹S	K_h
164	Kr⁺	Krypton cation	²P	K_h
165	HeLi⁺	Helium Lithium cation
166	NeH	neon hydrogen	²Σ	C_∞v
167	ArH⁺	Argon hydride cation	¹Σ	C_∞v
168	KrH⁺	Protonated Krypton	¹Σ	C_∞v
169	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
170	NaLi	lithium sodium	¹Σ	C_∞v
171	Na₂	Sodium diatomic	¹Σ_g	D_∞h
172	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
173	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
174	NaK⁺	Sodium Potassium diatomic cation		1
175	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
176	Be₂	Beryllium diatomic	³Π_g	D_∞h
177	BeMg	Beryllium Magnesium	¹Σ	C_∞v
178	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
179	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
180	LiB	Lithium boride	³Π	C_∞v
181	LiAl	Lithium Aluminum
182	NaAl	Sodium aluminum	¹Σ	C_∞v
183	BeB	Beryllium monoboride	²Π	C_∞v
184	B₂	Boron diatomic	³Σ_g	D_∞h
185	B₂	Boron diatomic	¹Σ_g	D_∞h
186	B₂	Boron diatomic	⁵Σ_u	D_∞h
187	B₂⁺	Boron diatomic cation	²Π	D_∞h
188	BAl	Boron Aluminum	³Σ	C_∞v
189	BGa	Boron Gallium	³Σ	C_∞v
190	AlGa	Aluminum Gallium	³Σ	C_∞v
191	AlGa	Aluminum Gallium	¹Σ	C_∞v
192	Ga₂	Gallium diatomic	³P_iu
193	HBBH	Diborane(2)	³Σ_G	D_∞h
194	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
195	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
196	B₂H₆	Diborane	¹A_g	D_2h
197	B₂H₆⁺	Diborane cation
198	Ga₂H₆	digallane	¹A_G	D_2h
199	BeC	Beryllium Carbide	³Σ^-	C_∞v
200	BeC	Beryllium Carbide
201	CaC	Calcium monocarbide
202	AlC	Aluminum carbide	⁴Σ	C_∞v
203	BSi	Boron silicide	⁴Σ	C_∞v
204	BSi	Boron silicide	²Σ	C_∞v
205	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
206	C₂	Carbon diatomic	³Σ_g^-
207	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
208	SiC	silicon monocarbide	³Σ	C_∞v
209	SiC	silicon monocarbide	¹Σ	C_∞v
210	GeC	Germanium monocarbide	¹Σ	C_∞v
211	SiGe	Silicon Germanium
212	C₂H	Ethynyl radical	²Σ	C_∞v
213	C₂H^-	Ethynyl anion	¹Σ	C_∞v
214	C₂H₂	Acetylene	¹Σ_g	D_∞h
215	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
216	C₂H₂⁺	acetylene cation
217	H₂CC^-	vinylidene anion
218	HCCH^-	acetylene anion
219	HCCH^-	acetylene anion
220	Si₂H₂	disilyne
221	Si₂H₂	disilyne
222	Si₂H₂	disilyne
223	Si₂H₂	disilyne
224	CH₃Li	methyl lithium	¹A₁	C_3v
225	CH₂BH	methyleneborane	¹A₁	C_2v
226	C₂H₃	vinyl	²A^'	C_s
227	C₂H₃^-	vinyl anion	¹A^'	C_s
228	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
229	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
230	C₂H₄	Ethylene	¹A_g	D_2h
231	C₂H₄^-	Ethylene anion	²A_g	C_2h
232	C₂H₄⁺	Ethylene cation	²B₃	D₂
233	Si₂H₄	Disilene
234	Si₂H₄	Disilene
235	Si₂H₄	Disilene
236	CH₃BH₂	methylborane	¹A^'	C_s
237	C₂H₅	Ethyl radical	²A^'	C_s
238	C₂H₆	Ethane	¹A_1g	D_3d
239	Si₂H₆	disilane	¹E_u	D_3d
240	LiN	Lithium Nitride	³Σ	C_∞v
241	LiP	Lithium monophosphide
242	LiP	Lithium monophosphide
243	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
244	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
245	MgN	Magnesium Nitride
246	MgN	Magnesium Nitride
247	BP	Boron monophosphide	³Π	C_∞v
248	BP	Boron monophosphide	¹Σ	C_∞v
249	AlP	Aluminum monophosphide	³Σ	C_∞v
250	AlP	Aluminum monophosphide	³Π	C_∞v
251	AlP	Aluminum monophosphide	¹Σ	C_∞v
252	GaP	Gallium monophosphide	³Σ	C_∞v
253	GaP	Gallium monophosphide	¹Σ	C_∞v
254	GaAs	Gallium arsenide	³Π
255	GaAs	Gallium arsenide	¹Σ
256	BN	boron nitride	³Π	C_∞v
257	BN	boron nitride	¹Σ	C_∞v
258	CN	Cyano radical	²Σ	C_∞v
259	CN^-	cyanide anion	¹Σ	C_∞v
260	SiP	Silicon monophosphide	²Π	C_∞v
261	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
262	N₂	Nitrogen diatomic
263	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
264	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
265	PN	Phosphorus mononitride	¹Σ	C_∞v
266	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
267	HCN	Hydrogen cyanide	¹Σ	C_∞v
268	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
269	HNC⁺	hydrogen isocyanide cation
270	HCP⁺	Phosphaethyne cation
271	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
272	LiNH₂	lithium amide
273	HBNH	Boranimine	¹Σ	C_∞v
274	CNH₂	Aminomethylidyne radical	²B₂	C_2v
275	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
276	H₂NN	Isodiazene
277	N₂H₂	(E)-diazene	¹A_g	C_2h
278	N₂H₂	(Z)-Diazene	¹A₁	C_2v
279	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
280	CH₂NH	Methanimine	¹A^'	C_s
281	CH₂NH⁺	Methanimine cation
282	CHNH₂	aminomethylene
283	CHNH₂⁺	Aminocarbene cation
284	BH₂NH₂	Boranamine
285	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
286	N₂H₄	Hydrazine	¹A	C₂
287	N₂H₄⁺	hydrazine cation	²A_G	C_2h
288	CH₃NH₂	methyl amine	¹A^'	C_s
289	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
290	SiH₃NH₂	Silane, amino
291	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
292	BH₃PH₃	borane phosphine
293	BH₃NH₃	borane ammonia	¹A₁	C_3v
294	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
295	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
296	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
297	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
298	N₂H₇⁺	ammonia ammonium dimer
299	LiO	lithium oxide	²Σ	C_∞v
300	LiS	Lithium monosulfide	²Π	C_∞v
301	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
302	NaO	sodium monoxide	²Σ	C_∞v
303	KO	Potassium monoxide	²Σ	C_∞v
304	KO⁺	Potassium monoxide cation	³Σ	C_∞v
305	NaS	Sodium sulfide	²Π	C_∞v
306	LiSe	Lithium monoselenide
307	BeO	beryllium oxide	¹Σ	C_∞v
308	CaO	Calcium monoxide	¹Σ	C_∞v
309	CaS	Calcium sulfide	¹Σ	C_∞v
310	BO	boron monoxide	²Σ	C_∞v
311	ScO	Scandium monoxide	²Σ	C_∞v
312	GaO	Gallium monoxide	²Σ	C_∞v
313	GaS	Gallium monosulfide
314	CO	Carbon monoxide	¹Σ	C_∞v
315	CO^-	carbon monoxide anion	²Π	C_∞v
316	CO⁺	carbon monoxide cation	²Σ	C_∞v
317	SiO	Silicon monoxide	¹Σ	C_∞v
318	SiS	silicon monosulfide	¹Σ	C_∞v
319	TiO	Titanium monoxide	³Δ	C_∞v
320	CSe	Carbon monoselenide	¹Σ	C_∞v
321	GeO	Germanium monoxide	¹Σ	C_∞v
322	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
323	GeS	Germanium monosulfide	¹Σ	C_∞v
324	SiSe	Silicon Monoselenide
325	SiSe⁺	Silicon Monoselenide cation
326	GeSe	Germanium monoselenide
327	NO	Nitric oxide	²Π	C_∞v
328	NO^-	nitric oxide anion	³Σ	C_∞v
329	NO⁺	nitric oxide cation	¹Σ	C_∞v
330	NS	Mononitrogen monosulfide	²Π	C_∞v
331	PO	Phosphorus monoxide	²Π	C_∞v
332	PS	phosphorus sulfide	²Σ	C_∞v
333	VO	Vanadium monoxide	⁴Σ^-
334	NSe	Nitrogen monoselenide	²Π	C_∞v
335	AsS	Arsenic monosulfide	²Π	C_∞v
336	PSe	Phosphorus monoselenide	²Π	C_∞v
337	AsSe	Arsenic monoselenide	²Π	C_∞v
338	O₂	Oxygen diatomic	³Σ_g	D_∞h
339	O₂^-	oxygen diatomic anion	²Π	D_∞h
340	O₂^--	dioxygen dianion
341	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
342	SO	Sulfur monoxide	³Σ	C_∞v
343	SO	Sulfur monoxide	¹Σ	C_∞v
344	SO⁺	sulfur monoxide cation	²Π	C_∞v
345	S₂	Sulfur diatomic	³Σ_g	D_∞h
346	SeO	Selenium monoxide	³Σ	C_∞v
347	Se₂	Selenium diatomic	³Σ_g	D_∞h
348	LiOH	lithium hydroxide	¹Σ	C_∞v
349	KOH	Potassium hydroxide	¹Σ	C_∞v
350	BeOH	beryllium monohydroxide	²A^'	C_s
351	BeOH	beryllium monohydroxide	²Σ	C_∞v
352	HBO	Boron hydride oxide	¹Σ	C_∞v
353	HBS	hydrogen boron sulfide	¹Σ	C_∞v
354	COH	Hydroxymethylidyne
355	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
356	HCO	Formyl radical	²A^'	C_s
357	HCO^-	formyl anion	¹A^'	C_s
358	HCO⁺	Formyl cation	¹Σ	C_∞v
359	HNO	Nitrosyl hydride	¹A^'	C_s
360	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
361	NOH	Hydroxyimidogen	³A^"	C_s
362	NOH⁺	O-protonated nitric oxide	²A^'	C_s
363	HO₂	Hydroperoxy radical	²A^"	C_s
364	HO₂⁺	Hydroperoxy cation	³A^"	C_s
365	HSO⁺	Sulfur Monoxide, S-protonated
366	SOH	Sulfur Hydroxide
367	SOH⁺	Sulfur Monoxide, protonated
368	H₂CO	Formaldehyde	¹A₁	C_2v
369	H₂CO^-	formaldehyde anion	²A^'	C_s
370	H₂CO^-	formaldehyde anion
371	H₂CO⁺	formaldehyde cation	²B₂	C_2v
372	H₂CS	Thioformaldehyde	¹A₁	C_2v
373	H₂CS^-	thioformaldehyde anion
374	H₂CS^-	thioformaldehyde anion
375	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
376	H₂CSe	Selenoformaldehyde
377	H₂NO	nitroxide	²B₁	C_2v
378	H₂NO	nitroxide	²A^'	C_s
379	H₂O₂	Hydrogen peroxide	¹A	C₂
380	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
381	H₂OO	water oxide
382	HOSH	hydrogen thioperoxide
383	H₂S₂	Disulfane	¹A	C₂
384	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
385	H₂Se₂	hydrogen diselenide
386	CH₂OH	Hydroxymethyl radical	²A	C₁
387	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
388	CH₃O^-	methoxy anion	¹A₁	C_3v
389	CH₃O⁺	Methoxy cation	³A₁	C_3v
390	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
391	NH₂OH	hydroxylamine	¹A^'	C_s
392	NH₂OH⁺	Hydroxylamine cation
393	H₂POH	Phosphinous acid	¹A₁^'	CS trans
394	H₂POH	Phosphinous acid	¹A₁^'	CS cis
395	H₃PO	Phosphine oxide	¹A₁	C_3v
396	NH₂SH	Thiohydroxylamine
397	NH₂SH	Thiohydroxylamine
398	NH₃S	sulfidoazane
399	CH₃OH	Methyl alcohol	¹A^'	C_s
400	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
401	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
402	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
403	CH₃SH	Methanethiol	¹A^'	C_s
404	CH₃SH⁺	Methanethiol cation	²A^"	C_s
405	SiH₃OH	silanol
406	NH₂OH₂⁺	protonated hydroxylamine
407	NH₃OH⁺	N-protonated hydroxylamine
408	H₂OH₂O	water dimer	¹A^'	C_s
409	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
410	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
411	LiF	lithium fluoride	¹Σ	C_∞v
412	LiCl	lithium chloride	¹Σ	C_∞v
413	NaF	sodium fluoride	¹Σ	C_∞v
414	NaF⁺	sodium fluoride cation	²Σ	C_∞v
415	NaCl	Sodium Chloride	¹Σ	C_∞v
416	LiBr	Lithium Bromide	¹Σ	C_∞v
417	LiF⁺	lithium fluoride cation	²Π	C_∞v
418	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
419	TiCl	Titanium Monochloride	⁴Σ	C_∞v
420	ZnF	Zinc monofluoride	²Σ	C_∞v
421	CaBr	Calcium monobromide
422	BF	Boron monofluoride	¹Σ	C_∞v
423	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
424	AlCl	Aluminum monochloride	¹Σ	C_∞v
425	ScF	Scandium monofluoride	¹Σ	C_∞v
426	GaF	Gallium monofluoride	¹Σ	C_∞v
427	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
428	AlBr	Aluminum monobromide
429	GaCl	Gallium monochloride	¹Σ_G	C_∞v
430	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
431	GaBr	Gallium monobromide
432	CF	Fluoromethylidyne	²Π	C_∞v
433	SiF	silicon monofluoride	²Π	C_∞v
434	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
435	SiCl	Clorosilylidyne	²Π	C_∞v
436	CBr	Carbon monobromide	²Π	C_∞v
437	GeF	Germanium monofluoride	²Π	C_∞v
438	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
439	GeCl	Germanium monochloride	²Π	C_∞v
440	GeCl⁺	Germanium monochloride cation
441	SiBr	Silicon monobromide	²Π	C_∞v
442	SiBr⁺	Silicon monobromide cation
443	NCl	nitrogen monochloride	³Σ	C_∞v
444	AsF	Arsenic monofluoride	³Σ	C_∞v
445	AsCl	Arsenic monochloride	³Σ	C_∞v
446	PBr	Phosphorus monobromide
447	FO	Oxygen monofluoride	²Π	C_∞v
448	ClO	Monochlorine monoxide	²Π	C_∞v
449	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
450	SF	Monosulfur monofluoride	²Π	C_∞v
451	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
452	SCl	sulfur monochloride	²Π	C_∞v
453	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
454	BrO	Bromine monoxide	²Π	C_∞v
455	BrO⁺	Bromine monoxide cation
456	SeF	Selenium monofluoride	²Π	C_∞v
457	SBr	Sulfur monobromide radical
458	SBr⁺	Sulfur monobromide cation
459	SeCl	Selenium monochloride	²Π	C_∞v
460	SeBr	Selenium monobromide
461	BrCl	Bromine monochloride	¹Σ	C_∞v
462	F₂	Fluorine diatomic	¹Σ_g	D_∞h
463	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
464	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
465	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
466	ClF⁺	clorine monofluoride cation	²Π	C_∞v
467	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
468	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
469	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
470	BrF	Bromine monofluoride	¹Σ	C_∞v
471	Br₂	Bromine diatomic	¹Σ_g	D_∞h
472	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
473	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
474	HCF	Fluoromethylene	¹A^'	C_s
475	HCF	Fluoromethylene	³A^"	C_s
476	HSiF	fluorosilylene
477	HSiCl	Chlorosilylene
478	HSiBr	monobromosilylene
479	HOF	Hypofluorous acid	¹A^'	C_s
480	HOCl	hypochlorous acid	¹A^'	C_s
481	HOCl⁺	hypochlorous acid cation
482	HOBr	Hypobromous acid	¹A^'	C_s
483	F₂H⁺	Fluorine, protonated	¹A^'	C_s
484	ClFH⁺	Chlorine fluoride, F-protonated
485	FClH⁺	Chlorine fluoride, Cl-protonated
486	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
487	CH₂Br	bromomethyl radical
488	CH₂F	fluoromethyl radical	²A	C_s
489	CH₂F⁺	fluoromethyl cation
490	CH₂Cl⁺	chloromethyl cation
491	CH₂Cl	chloromethyl radical	²A^'	C_s
492	CH₂Cl	chloromethyl radical	²B₁	C_2v
493	NH₂Cl	chloramine	¹A^'	C_s
494	CH₃F⁺	methyl fluoride cation
495	CH₃F	Methyl fluoride	¹A₁	C_3v
496	CH₃Cl	Methyl chloride	¹A₁	C_3v
497	CH₃Cl⁺	Methyl chloride cation
498	SiH₃F	monofluorosilane	¹A₁	C_3v
499	SiH₃Cl	chlorosilane	¹A₁	C₁
500	CH₃Br	methyl bromide	¹A₁	C_3v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

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

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

100

AsH₃

Arsine

¹A₁

C_3v

101

AsH₃⁺

Arsine cation

²A₁

C_3v

102

AsH₄⁺

Arsonium

103

NH₄

Ammonium radical

104

NH₄⁺

ammonium cation

¹A₁

T_d

105

PH₄

Phosphoranyl radical

106

PH₄⁺

phosphonium cation

107

Oxygen atom

³S

K_h

108

Sulfur atom

³P

K_h

109

Sulfur atom

110

S^-

Sulfur atom anion

²P

K_h

111

S⁺

Sulfur atom cation

⁴S

K_h

112

Selenium atom

³P

K_h

113

Se^-

Selenium atom anion

²P

K_h

114

Se⁺

Selenium atom cation

⁴S

K_h

115

Hydroxyl radical

²Π

C_∞v

116

OH^-

hydroxide anion

¹Σ

C_∞v

117

OH⁺

hydoxyl cation

³Σ

C_∞v

118

Mercapto radical

²Π

C_∞v

119

HS^-

mercapto anion

¹Σ

C_∞v

120

HS⁺

sulfur monohydride cation

³Σ

C_∞v

121

CrH

Chromium hydride

⁶Σ

C_∞v

122

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

123

HSe

Selenium monohydride

²Π

C_∞v

124

HSe^-

selenium monohydride anion

¹Σ

C_∞v

125

HSe⁺

selenium monohydride cation

³Σ

C_∞v

126

H₂O

Water

¹A₁

C_2v

127

H₂O^-

water anion

²A₁

C_2v

128

H₂O^-

water anion

²A^'

C_s

129

H₂O⁺

water cation

²B₁

C_2v

130

HDO

Water-d1

¹A₁

C_2v

131

H₂S

Hydrogen sulfide

¹A₁

C_2v

132

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

133

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

134

H₂Se

Hydrogen selenide

¹A₁

C_2v

135

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

136

H₃O⁺

hydronium cation

¹A₁

C_3v

137

H₃S⁺

Sulfonium cation

¹A₁

C_3v

138

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

139

Fluorine atom

²P

K_h

140

F^-

Fluorine atom anion

¹S

K_h

141

F⁺

Fluorine atom cation

³S

K_h

142

F⁺

Fluorine atom cation

¹D

K_h

143

Chlorine atom

²P

K_h

144

Cl^-

Chlorine atom anion

¹S

K_h

145

Cl⁺

Chlorine atom cation

³P

K_h

146

Cl⁺

Chlorine atom cation

¹D

K_h

147

Bromine atom

²P

K_h

148

Br^-

Bromine atom anion

¹S

K_h

149

Br⁺

Bromine atom cation

³P

K_h

150

Hydrogen fluoride

¹Σ

C_∞v

151

HF^-

hydrogen fluoride anion

²Σ

C_∞v

152

HF⁺

hydrogen fluoride cation

²Π

C_∞v

153

HCl

Hydrogen chloride

¹Σ

C_∞v

154

HCl^-

hydrogen chloride anion

²Σ

C_∞v

155

HCl⁺

hydrogen chloride cation

²Π

C_∞v

156

HBr

hydrogen bromide

¹Σ

C_∞v

157

HBr^-

hydrogen bromide anion

²Σ

C_∞v

158

HBr⁺

hydrogen bromide cation

²Π

C_∞v

159

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

160

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

161

Neon atom

¹S

K_h

162

Neon atom

163

Krypton atom

¹S

K_h

164

Kr⁺

Krypton cation

²P

K_h

165

HeLi⁺

Helium Lithium cation

166

NeH

neon hydrogen

²Σ

C_∞v

167

ArH⁺

Argon hydride cation

¹Σ

C_∞v

168

KrH⁺

Protonated Krypton

¹Σ

C_∞v

169

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

170

NaLi

lithium sodium

¹Σ

C_∞v

171

Na₂

Sodium diatomic

¹Σ_g

D_∞h

172

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

173

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

174

NaK⁺

Sodium Potassium diatomic cation

175

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

176

Be₂

Beryllium diatomic

³Π_g

D_∞h

177

BeMg

Beryllium Magnesium

¹Σ

C_∞v

178

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

179

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

180

LiB

Lithium boride

³Π

C_∞v

181

LiAl

Lithium Aluminum

182

NaAl

Sodium aluminum

¹Σ

C_∞v

183

BeB

Beryllium monoboride

²Π

C_∞v

184

B₂

Boron diatomic

³Σ_g

D_∞h

185

B₂

Boron diatomic

¹Σ_g

D_∞h

186

B₂

Boron diatomic

⁵Σ_u

D_∞h

187

B₂⁺

Boron diatomic cation

²Π

D_∞h

188

BAl

Boron Aluminum

³Σ

C_∞v

189

BGa

Boron Gallium

³Σ

C_∞v

190

AlGa

Aluminum Gallium

³Σ

C_∞v

191

AlGa

Aluminum Gallium

¹Σ

C_∞v

192

Ga₂

Gallium diatomic

³P_iu

193

HBBH

Diborane(2)

³Σ_G

D_∞h

194

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

195

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

196

B₂H₆

Diborane

¹A_g

D_2h

197

B₂H₆⁺

Diborane cation

198

Ga₂H₆

digallane

¹A_G

D_2h

199

BeC

Beryllium Carbide

³Σ^-

C_∞v

200

BeC

Beryllium Carbide

201

CaC

Calcium monocarbide

202

AlC

Aluminum carbide

⁴Σ

C_∞v

203

BSi

Boron silicide

⁴Σ

C_∞v

204

BSi

Boron silicide

²Σ

C_∞v

205

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

206

C₂

Carbon diatomic

³Σ_g^-

207

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

208

SiC

silicon monocarbide

³Σ

C_∞v

209

SiC

silicon monocarbide

¹Σ

C_∞v

210

GeC

Germanium monocarbide

¹Σ

C_∞v

211

SiGe

Silicon Germanium

212

C₂H

Ethynyl radical

²Σ

C_∞v

213

C₂H^-

Ethynyl anion

¹Σ

C_∞v

214

C₂H₂

Acetylene

¹Σ_g

D_∞h

215

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

216

C₂H₂⁺

acetylene cation

217

H₂CC^-

vinylidene anion

218

HCCH^-

acetylene anion

219

HCCH^-

acetylene anion

220

Si₂H₂

disilyne

221

Si₂H₂

disilyne

222

Si₂H₂

disilyne

223

Si₂H₂

disilyne

224

CH₃Li

methyl lithium

¹A₁

C_3v

225

CH₂BH

methyleneborane

¹A₁

C_2v

226

C₂H₃

vinyl

²A^'

C_s

227

C₂H₃^-

vinyl anion

¹A^'

C_s

228

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

229

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

230

C₂H₄

Ethylene

¹A_g

D_2h

231

C₂H₄^-

Ethylene anion

²A_g

C_2h

232

C₂H₄⁺

Ethylene cation

²B₃

D₂

233

Si₂H₄

Disilene

234

Si₂H₄

Disilene

235

Si₂H₄

Disilene

236

CH₃BH₂

methylborane

¹A^'

C_s

237

C₂H₅

Ethyl radical

²A^'

C_s

238

C₂H₆

Ethane

¹A_1g

D_3d

239

Si₂H₆

disilane

¹E_u

D_3d

240

LiN

Lithium Nitride

³Σ

C_∞v

241

LiP

Lithium monophosphide

242

LiP

Lithium monophosphide

243

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

244

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

245

MgN

Magnesium Nitride

246

MgN

Magnesium Nitride

247

Boron monophosphide

³Π

C_∞v

248

Boron monophosphide

¹Σ

C_∞v

249

AlP

Aluminum monophosphide

³Σ

C_∞v

250

AlP

Aluminum monophosphide

³Π

C_∞v

251

AlP

Aluminum monophosphide

¹Σ

C_∞v

252

GaP

Gallium monophosphide

³Σ

C_∞v

253

GaP

Gallium monophosphide

¹Σ

C_∞v

254

GaAs

Gallium arsenide

³Π

255

GaAs

Gallium arsenide

¹Σ

256

boron nitride

³Π

C_∞v

257

boron nitride

¹Σ

C_∞v

258

Cyano radical

²Σ

C_∞v

259

CN^-

cyanide anion

¹Σ

C_∞v

260

SiP

Silicon monophosphide

²Π

C_∞v

261

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

262

N₂

Nitrogen diatomic

263

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

264

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

265

Phosphorus mononitride

¹Σ

C_∞v

266

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

267

HCN

Hydrogen cyanide

¹Σ

C_∞v

268

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

269

HNC⁺

hydrogen isocyanide cation

270

HCP⁺

Phosphaethyne cation

271

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

272

LiNH₂

lithium amide

273

HBNH

Boranimine

¹Σ

C_∞v

274

CNH₂

Aminomethylidyne radical

²B₂

C_2v

275

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

276

H₂NN

Isodiazene

277

N₂H₂

(E)-diazene

¹A_g

C_2h

278

N₂H₂

(Z)-Diazene

¹A₁

C_2v

279

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

280

CH₂NH

Methanimine

¹A^'

C_s

281

CH₂NH⁺

Methanimine cation

282

CHNH₂

aminomethylene

283

CHNH₂⁺

Aminocarbene cation

284

BH₂NH₂

Boranamine

285

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

286

N₂H₄

Hydrazine

¹A

C₂

287

N₂H₄⁺

hydrazine cation

²A_G

C_2h

288

CH₃NH₂

methyl amine

¹A^'

C_s

289

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

290

SiH₃NH₂

Silane, amino

291

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

292

BH₃PH₃

borane phosphine

293

BH₃NH₃

borane ammonia

¹A₁

C_3v

294

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

295

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

296

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

297

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

298

N₂H₇⁺

ammonia ammonium dimer

299

LiO

lithium oxide

²Σ

C_∞v

300

LiS

Lithium monosulfide

²Π

C_∞v

301

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

302

NaO

sodium monoxide

²Σ

C_∞v

303

Potassium monoxide

²Σ

C_∞v

304

KO⁺

Potassium monoxide cation

³Σ

C_∞v

305

NaS

Sodium sulfide

²Π

C_∞v

306

LiSe

Lithium monoselenide

307

BeO

beryllium oxide

¹Σ

C_∞v

308

CaO

Calcium monoxide

¹Σ

C_∞v

309

CaS

Calcium sulfide

¹Σ

C_∞v

310

boron monoxide

²Σ

C_∞v

311

ScO

Scandium monoxide

²Σ

C_∞v

312

GaO

Gallium monoxide

²Σ

C_∞v

313

GaS

Gallium monosulfide

314

Carbon monoxide

¹Σ

C_∞v

315

CO^-

carbon monoxide anion

²Π

C_∞v

316

CO⁺

carbon monoxide cation

²Σ

C_∞v

317

SiO

Silicon monoxide

¹Σ

C_∞v

318

SiS

silicon monosulfide

¹Σ

C_∞v

319

TiO

Titanium monoxide

³Δ

C_∞v

320

CSe

Carbon monoselenide

¹Σ

C_∞v

321

GeO

Germanium monoxide

¹Σ

C_∞v

322

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

323

GeS

Germanium monosulfide

¹Σ

C_∞v

324

SiSe

Silicon Monoselenide

325

SiSe⁺

Silicon Monoselenide cation

326

GeSe

Germanium monoselenide

327

Nitric oxide

²Π

C_∞v

328

NO^-

nitric oxide anion

³Σ

C_∞v

329

NO⁺

nitric oxide cation

¹Σ

C_∞v

330

Mononitrogen monosulfide

²Π

C_∞v

331

Phosphorus monoxide

²Π

C_∞v

332

phosphorus sulfide

²Σ

C_∞v

333

Vanadium monoxide

⁴Σ^-

334

NSe

Nitrogen monoselenide

²Π

C_∞v

335

AsS

Arsenic monosulfide

²Π

C_∞v

336

PSe

Phosphorus monoselenide

²Π

C_∞v

337

AsSe

Arsenic monoselenide

²Π

C_∞v

338

O₂

Oxygen diatomic

³Σ_g

D_∞h

339

O₂^-

oxygen diatomic anion

²Π

D_∞h

340

O₂^--

dioxygen dianion

341

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

342

Sulfur monoxide

³Σ

C_∞v

343

Sulfur monoxide

¹Σ

C_∞v

344

SO⁺

sulfur monoxide cation

²Π

C_∞v

345

S₂

Sulfur diatomic

³Σ_g

D_∞h

346

SeO

Selenium monoxide

³Σ

C_∞v

347

Se₂

Selenium diatomic

³Σ_g

D_∞h

348

LiOH

lithium hydroxide

¹Σ

C_∞v

349

KOH

Potassium hydroxide

¹Σ

C_∞v

350

BeOH

beryllium monohydroxide

²A^'

C_s

351

BeOH

beryllium monohydroxide

²Σ

C_∞v

352

HBO

Boron hydride oxide

¹Σ

C_∞v

353

HBS

hydrogen boron sulfide

¹Σ

C_∞v

354

COH

Hydroxymethylidyne

355

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

356

HCO

Formyl radical

²A^'

C_s

357

HCO^-

formyl anion

¹A^'

C_s

358

HCO⁺

Formyl cation

¹Σ

C_∞v

359

HNO

Nitrosyl hydride

¹A^'

C_s

360

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

361

NOH

Hydroxyimidogen

³A^"

C_s

362

NOH⁺

O-protonated nitric oxide

²A^'

C_s

363

HO₂

Hydroperoxy radical

²A^"

C_s

364

HO₂⁺

Hydroperoxy cation

³A^"

C_s

365

HSO⁺

Sulfur Monoxide, S-protonated

366

SOH

Sulfur Hydroxide

367

SOH⁺

Sulfur Monoxide, protonated

368

H₂CO

Formaldehyde

¹A₁

C_2v

369

H₂CO^-

formaldehyde anion

²A^'

C_s

370

H₂CO^-

formaldehyde anion

371

H₂CO⁺

formaldehyde cation

²B₂

C_2v

372

H₂CS

Thioformaldehyde

¹A₁

C_2v

373

H₂CS^-

thioformaldehyde anion

374

H₂CS^-

thioformaldehyde anion

375

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

376

H₂CSe

Selenoformaldehyde

377

H₂NO

nitroxide

²B₁

C_2v

378

H₂NO

nitroxide

²A^'

C_s

379

H₂O₂

Hydrogen peroxide

¹A

C₂

380

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

381

H₂OO

water oxide

382

HOSH

hydrogen thioperoxide

383

H₂S₂

Disulfane

¹A

C₂

384

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

385

H₂Se₂

hydrogen diselenide

386

CH₂OH

Hydroxymethyl radical

²A

C₁

387

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

388

CH₃O^-

methoxy anion

¹A₁

C_3v

389

CH₃O⁺

Methoxy cation

³A₁

C_3v

390

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

391

NH₂OH

hydroxylamine

¹A^'

C_s

392

NH₂OH⁺

Hydroxylamine cation

393

H₂POH

Phosphinous acid

¹A₁^'

CS trans

394

H₂POH

Phosphinous acid

¹A₁^'

CS cis

395

H₃PO

Phosphine oxide

¹A₁

C_3v

396

NH₂SH

Thiohydroxylamine

397

NH₂SH

Thiohydroxylamine

398

NH₃S

sulfidoazane

399

CH₃OH

Methyl alcohol

¹A^'

C_s

400

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

401

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

402

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

403

CH₃SH

Methanethiol

¹A^'

C_s

404

CH₃SH⁺

Methanethiol cation

²A^"

C_s

405

SiH₃OH

silanol

406

NH₂OH₂⁺

protonated hydroxylamine

407

NH₃OH⁺

N-protonated hydroxylamine

408

H₂OH₂O

water dimer

¹A^'

C_s

409

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

410

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

411

LiF

lithium fluoride

¹Σ

C_∞v

412

LiCl

lithium chloride

¹Σ

C_∞v

413

NaF

sodium fluoride

¹Σ

C_∞v

414

NaF⁺

sodium fluoride cation

²Σ

C_∞v

415

NaCl

Sodium Chloride

¹Σ

C_∞v

416

LiBr

Lithium Bromide

¹Σ

C_∞v

417

LiF⁺

lithium fluoride cation

²Π

C_∞v

418

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

419

TiCl

Titanium Monochloride

⁴Σ

C_∞v

420

ZnF

Zinc monofluoride

²Σ

C_∞v

421

CaBr

Calcium monobromide

422

Boron monofluoride

¹Σ

C_∞v

423

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

424

AlCl

Aluminum monochloride

¹Σ

C_∞v

425

ScF

Scandium monofluoride

¹Σ

C_∞v

426

GaF

Gallium monofluoride

¹Σ

C_∞v

427

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

428

AlBr

Aluminum monobromide

429

GaCl

Gallium monochloride

¹Σ_G

C_∞v

430

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

431

GaBr

Gallium monobromide

432

Fluoromethylidyne

²Π

C_∞v

433

SiF

silicon monofluoride

²Π

C_∞v

434

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

435

SiCl

Clorosilylidyne

²Π

C_∞v

436

CBr

Carbon monobromide

²Π

C_∞v

437

GeF

Germanium monofluoride

²Π

C_∞v

438

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

439

GeCl

Germanium monochloride

²Π

C_∞v

440

GeCl⁺

Germanium monochloride cation

441

SiBr

Silicon monobromide

²Π

C_∞v

442

SiBr⁺

Silicon monobromide cation

443

NCl

nitrogen monochloride

³Σ

C_∞v

444

AsF

Arsenic monofluoride

³Σ

C_∞v

445

AsCl

Arsenic monochloride

³Σ

C_∞v

446

PBr

Phosphorus monobromide

447

Oxygen monofluoride

²Π

C_∞v

448

ClO

Monochlorine monoxide

²Π

C_∞v

449

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

450

Monosulfur monofluoride

²Π

C_∞v

451

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

452

SCl

sulfur monochloride

²Π

C_∞v

453

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

454

BrO

Bromine monoxide

²Π

C_∞v

455

BrO⁺

Bromine monoxide cation

456

SeF

Selenium monofluoride

²Π

C_∞v

457

SBr

Sulfur monobromide radical

458

SBr⁺

Sulfur monobromide cation

459

SeCl

Selenium monochloride

²Π

C_∞v

460

SeBr

Selenium monobromide

461

BrCl

Bromine monochloride

¹Σ

C_∞v

462

F₂

Fluorine diatomic

¹Σ_g

D_∞h

463

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

464

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

465

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

466

ClF⁺

clorine monofluoride cation

²Π

C_∞v

467

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

468

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

469

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

470

BrF

Bromine monofluoride

¹Σ

C_∞v

471

Br₂

Bromine diatomic

¹Σ_g

D_∞h

472

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

473

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

474

HCF

Fluoromethylene

¹A^'

C_s

475

HCF

Fluoromethylene

³A^"

C_s

476

HSiF

fluorosilylene

477

HSiCl

Chlorosilylene

478

HSiBr

monobromosilylene

479

HOF

Hypofluorous acid

¹A^'

C_s

480

HOCl

hypochlorous acid

¹A^'

C_s

481

HOCl⁺

hypochlorous acid cation

482

HOBr

Hypobromous acid

¹A^'

C_s

483

F₂H⁺

Fluorine, protonated

¹A^'

C_s

484

ClFH⁺

Chlorine fluoride, F-protonated

485

FClH⁺

Chlorine fluoride, Cl-protonated

486

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

487

CH₂Br

bromomethyl radical

488

CH₂F

fluoromethyl radical

²A

C_s

489

CH₂F⁺

fluoromethyl cation

490

CH₂Cl⁺

chloromethyl cation

491

CH₂Cl

chloromethyl radical

²A^'

C_s

492

CH₂Cl

chloromethyl radical

²B₁

C_2v

493

NH₂Cl

chloramine

¹A^'

C_s

494

CH₃F⁺

methyl fluoride cation

495

CH₃F

Methyl fluoride

¹A₁

C_3v

496

CH₃Cl

Methyl chloride

¹A₁

C_3v

497

CH₃Cl⁺

Methyl chloride cation

498

SiH₃F

monofluorosilane

¹A₁

C_3v

499

SiH₃Cl

chlorosilane

¹A₁

C₁

500

CH₃Br

methyl bromide

¹A₁

C_3v

501

GeH₃F

monofluorogermane

502

GeH₃Cl

monochlorogermane

503

SiH₃Br

bromosilane

¹A₁

C_3v

504

NH₃Cl⁺

protonated monochloroammonia

505

CH₃ClH⁺

methyl chloride, protonated

506

NH₄Cl

Ammonium chloride

507

LiNe⁺

Lithium Neon cation

508

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

509

Ar₂

Argon diatomic

¹S_g

D_∞h

510

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

511

Li₃

Lithium trimer

²B₂

C_2v

512

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

513

C₃

carbon trimer

¹Σ_g

D_∞h

514

C₃

carbon trimer

¹A₁

C_2v

515

SiC₂

Silicon dicarbide

516

C₃H₃

cyclopropenyl radical

²A^'

C_s

517

C₃H₄

cyclopropene

¹A₁

C_2v

518

CH₂CCH₂

allene

¹A₁

D_2d

519

CH₃CCH

propyne

¹A^'

C_3v

520

C₃H₅

Allyl radical

²A^"

C_s

521

C₃H₆

Cyclopropane

¹A₁^'

D_3h

522

CH₂CHCH₃

Propene

¹A^'

C_s

523

C₃H₇

n-Propyl radical

²A^"

C₁

524

C₃H₇⁺

cyclopropane, protonated

525

CH₃CHCH₃

Isopropyl radical

²A

C₂

526

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

527

C₃H₈

Propane

¹A₁

C_2v

528

Si₃H₈

trisilane

529

LiCN

lithium cyanide

¹Σ

C*V LiCN

530

LiCN

lithium cyanide

¹A^'

C_s

531

LiCN

lithium cyanide

¹Σ

C*V LiNC

532

NaCN

Sodium Cyanide

¹Σ

C_∞v

533

NaCN

Sodium Cyanide

¹A

C_s

534

NaCN

Sodium Cyanide

¹Σ

C_∞v

535

KCN

Potassium cyanide

¹Σ

C_∞v

536

KCN

Potassium cyanide

¹Σ

C_∞v

537

KCN

Potassium cyanide

¹A^'

C_s

538

ZnCN

Zinc monocyanide

²Σ

C_∞v

539

ZnNC

Zinc isocyanide

²Σ

C_∞v

540

AlCN

Aluminum monocyanide

541

AlNC

Aluminum isocyanide

542

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

543

CNN

Diazocarbene

544

NCN

Cyanoimidogen

³Σ_g

D_∞h

545

NCN

Cyanoimidogen

¹Σ_g

D_∞h

546

N₃

azide radical

²Π_g

D_∞h

547

N₃⁺

azide cation

³Σ_g

D_∞h

548

N₃⁺

azide cation

³Σ

C_∞v

549

HCCN

cyanomethylene

³A^"

C_s

550

HCCN

cyanomethylene

³Σ

C_∞v

551

HCCN

cyanomethylene

552

HN₃

hydrogen azide

¹A^'

C_s

553

HN₃⁺

Hydrazoic acid cation

554

HNCNH

diiminomethane

¹A

C₂

555

NH₂CN

cyanamide

¹A₁

C_2v

556

HNNNH⁺

1,2-Triazadienium

557

NH₂NN⁺

hydrazoic acid, protonated

558

CH₃CN

Acetonitrile

¹A₁

C_3v

559

CH₃CN^-

acetonitrile anion

²E

C_3v

560

CH₃CN^-

acetonitrile anion

²A^'

C_s

561

CHNCH₂

2H-Azirine

562

CHNHCH

1H-Azirine

563

H₂CCNH

Ethenimine

564

H₂CNCH

methyleneaminomethylene

565

HCCNH₂

Ethynamine

566

HCNCH₂⁺

2H-Azirine cation

567

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

568

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

569

NH₂CNH⁺

cyanamide, cn protonated

570

NH₃CN⁺

cyanamide, amine protonated

571

CH₂CHNH

vinylazine

²A^"

CS cis

572

CH₂CHNH

vinylazine

²A^"

CS trans

573

CH₃CHNH

ethanimine

¹A^'

CS NH down

574

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

575

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

576

CH₃CH₂NH₂

Ethylamine

577

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

578

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

579

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

580

Li₂O

dilithium oxide

¹Σ_g

D_∞h

581

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

582

Li₂S

dilithium sulfide

¹A₁

C_2v

583

Na₂O

disodium monoxide

¹Σ_g

Linear

584

Na₂O

disodium monoxide

¹A₁

C_2v

585

Na₂S

Sodium sulfide

586

Na₂S

Sodium sulfide

587

LiO₂

Lithium dioxide

588

NaO₂

Sodium superoxide

589

CCO

Dicarbon monoxide

³Σ

C_∞v

590

CCO

Dicarbon monoxide

¹Π

C_∞v

591

NCO

isocyanato radical

²Π

C_∞v

592

N₂O

Nitrous oxide

¹Σ

C_∞v

593

N₂O^-

Nitrous oxide anion

²A^'

C_s

594

CO₂

Carbon dioxide

¹Σ_g

D_∞h

595

OCS

Carbonyl sulfide

¹Σ

C_∞v

596

CS₂

Carbon disulfide

¹Σ_g

D_∞h

597

TiO₂

Titanium dioxide

¹A₁

C_2v

598

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

599

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

600

OCSe

Carbonyl selenide

¹Σ

C_∞v

601

SCSe

Carbon sulfide selenide

602

CSe₂

Carbon diselenide

¹A₁

D_∞h

603

NO₂

Nitrogen dioxide

²A₁

C_2v

604

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

605

NSO

sulfinyl amidogen

606

SNO

Nitrogen oxide sulfide

607

O₃

Ozone

¹A₁

C_s

608

SO₂

Sulfur dioxide

¹A₁

C_2v

609

SSO

Disulfur monoxide

¹A^'

C_s

610

S₃

Sulfur trimer

¹A₁

C_2v

611

S₃

Sulfur trimer

612

S₃⁺

Sulfur trimer cation

²B₂

C_2v

613

SeO₂

Selenium dioxide

¹A₁

C_2v

614

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

615

HCCO

ketenyl radical

²Π

C_∞v

616

HCCO

ketenyl radical

²A^"

C_s

617

HCNO

fulminic acid

¹Σ

C_∞v

618

HCNO

fulminic acid

¹A^'

C_s

619

HNCS

Isothiocyanic acid

620

HNCS

Isothiocyanic acid

621

HSCN

thiocyanic acid

¹A^'

C_s

622

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

623

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

624

HOCO

Hydrocarboxyl radical

¹A^'

cis

625

HOCO

Hydrocarboxyl radical

¹A^'

trans

626

O₃H⁺

protonated ozone

¹A^'

C_s

627

O₃H⁺

protonated ozone

628

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

629

C₂H₂O

Oxirene

¹A₁

C_2v

630

CH₂CO

Ketene

¹A₁

C_2v

631

CH₂CS

Thioketene

632

Be(OH)₂

Beryllium hydroxide

633

Be(OH)₂

Beryllium hydroxide

634

Be(OH)₂

Beryllium hydroxide

635

NH₂NO

Nitrosamide

¹A

C₁

636

H₂COO

Dioxymethyl radical

²A^'

C_s

637

H₂COO⁺

dioxymethyl cation

²A^'

C_s

638

HCOOH

Formic acid

¹A^'

C_s

639

HCOOH

Formic acid

640

HSSSH

trisulfane

¹A^'

C_s

641

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

642

BH₃CO

Borane carbonyl

¹A₁

C_3v

643

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

644

CH₂COH⁺

ketene, protonated

645

CH₂NOH

formaldoxime

¹A^'

C_s

646

CH₃NO

nitrosomethane

¹A^'

C_s

647

CNOH₃

1,2-oxaziridine

¹A

C₁

648

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

649

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

650

CHSNH₂

thioformamide

651

NHCHSH

Methanimidothioic acid

652

C₂H₄O

Ethylene oxide

¹A₁

C_2v

653

C₂H₄O⁺

ethylene oxide cation

654

CH₃CHO

Acetaldehyde

¹A^'

C_s

655

CH₃CHO⁺

acetaldehyde cation

656

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

657

C₂H₄S

Thiirane

¹A₁

C_2v

658

CH₂CHSH

Ethenethiol

659

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

660

NH₂CHOH⁺

Formamide, O-protonated

661

CH₃SSH

Hydrogen methyl disulfide

662

HSCH₂SH

Methanedithiol

663

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

664

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

665

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

666

NH₂CH₂OH

aminomethanol

667

CH₃CH₂OH

Ethanol

¹A^'

C_s

668

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

669

CH₃CH₂SH

ethanethiol

¹A^'

C_s

670

CH₃CH₂SH

ethanethiol

¹A

C₁

671

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

672

CH₃SCH₃⁺

dimethyl sulfide cation

673

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

674

CuF₂

Copper difluoride

²Π_g

D_∞h

675

CNF

iso cyanogen fluoride

¹Σ

C_∞v

676

BrCN

Cyanogen bromide

¹Σ

C_∞v

677

FBO

Boron monofluoride monoxide

678

BeBr₂

Beryllium bromide

679

CaBr₂

Calcium dibromide

680

FCO

Carbonyl fluoride

²A^'

C_s

681

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

682

ClCO

carbonyl monochloride

²A^'

C_s

683

BF₂

Boron difluoride radical

²A₁

C_2v

684

FNO

Nitrosyl fluoride

¹A^'

C_s

685

ClNO

Nitrosyl chloride

¹A^'

C_s

686

FNS

Thionitrosyl fluoride

¹A^'

C_s

687

FSN

Thiazyl fluoride

¹A^'

C_s

688

OPCl

Phosphorus oxychloride

689

CF₂

Difluoromethylene

¹A₁

D_∞h

690

CFCl

chlorofluoromethylene

¹A^'

C_s

691

SiF₂

Silicon difluoride

¹A₁

C_2v

692

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

693

GeCl₂

Germanium dichloride

¹A₁

C_2v

694

CBr₂

dibromomethylene

¹A₁

C_2v

695

CBr₂

dibromomethylene

³B₁

C_2v

696

FOO⁺

Fluorine dioxide cation

697

OClO

Chlorine dioxide

²B₁

D_∞h

698

OClO^-

Chlorine dioxide anion

¹A^'

C_s

699

ClSO

Sulfur chloride oxide

²A^"

C_s

700

BrOO

Bromine dioxide

701

OBrO

Bromine dioxide radical

²B₁

C_2v

702

PF₂

Phosphorus difluoride

703

PF₂⁺

Phosphorus difluoride cation

704

FClO

chlorosyl fluoride

¹A^'

C_s

705

ClOF

Chlorine hypofluorite

¹A^'

C_s

706

SF₂

sulfur difluoride

¹A₁

C_2v

707

SCl₂

Sulfur dichloride

¹A₁

C_2v

708

SeF₂

Selenium difluoride

709

SeCl₂

Selenium Dichloride

710

SBr₂

Sulfur dibromide

711

SeBr₂

Selenium dibromide

712

Br₃^-

tribromide anion

713

SFCl

Sulfur chloride fluoride

714

HCCF

Fluoroacetylene

¹Σ

C_∞v

715

HCCCl

Chloroacetylene

¹Σ

C_∞v

716

HCCBr

bromoacetylene

¹Σ

C_∞v

717

HFCO⁺

formyl fluoride cation

²A^'

C_s

718

CHCl₂

dichloromethyl radical

²B₁

C_2v

719

CHCl₂

dichloromethyl radical

²A^'

C_s

720

CHF₂

difluoromethyl radical

²A

C_s

721

CHF₂⁺

difluoromethyl cation

722

CHFCl

Chlorofluoromethyl radical

723

CHFCl⁺

Chlorofluoromethyl cation

724

CHCl₂⁺

dichloromethyl cation

725

CHBr₂

dibromomethyl radical

726

NHF₂

difluoramine

727

NHCl₂

dichloroamine

728

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

729

SiH₂F₂

difluorosilane

730

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

731

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

732

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

733

CH₂Br₂

dibromomethane

¹A₁

C_2v

734

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

735

CH₃MgBr

Methyl Magnesium Bromide

736

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

737

CH₂FOH

fluoromethanol

738

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

739

CHClCH₃

1-chloroethyl radical

²A

C₁

740

C₂H₅Br

Ethyl bromide

¹A^'

C_s

741

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

742

C₄

Carbon tetramer

³Σ_g

D_∞h

743

C₄

Carbon tetramer

744

C₄H₂

Diacetylene

¹Σ_g

D_∞h

745

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

746

C₄H₄

Tetrahedrane

747

C₄H₆

1-Methylcyclopropene

¹A

C₁

748

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

749

C₄H₈

methylcyclopropane

¹A^'

C_s

750

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

751

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

752

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

753

Li₃N

trilithium nitride

¹A^'

D_3h

754

Li₃N

trilithium nitride

¹A₁

C_3v

755

C₂N₂

Cyanogen

¹Σ_g

D_∞h

756

As₄

Arsenic tetramer

¹A₁

T_d

757

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

758

H₂CNCN

cyanamide, methylene

759

HNCCNH

Ethenediimine

760

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

761

CH₃N₃

methyl azide

¹A^'

C_s

762

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

763

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

764

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

765

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

766

C₂H₅CN

ethyl cyanide

¹A^'

C_s

767

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

768

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

769

H₂NCHCHNH₂

diaminoethylene

770

CH₇N₃

triaminomethane

771

C₄H₈

cyclobutane

¹A₁

D_2d

772

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

773

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

774

N(SiH₃)₃

trisilylamine

775

(CH₃)₃NH⁺

protonated trimethyl amine

776

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

777

K₂O₂

dipotassium dioxide

778

C₃O

Tricarbon monoxide

¹Σ

C_∞v

779

ONNO

NO dimer

¹A_g

trans C2H

780

ONNO

NO dimer

¹A₁

cis C2V

781

S₂N₂

Disulfur dinitride

¹A_G

D_2h

782

CO₃

Carbon trioxide

¹A₁

C_2v

783

CS₃^--

Carbonotrithioate

784

NO₃^-

nitrate anion

¹A₁^'

D_3h

785

SO₃

Sulfur trioxide

¹A₁^'

D_3h

786

SO₃^--

Sulfate dianion

787

S₄

Sulfur tetramer

788

S₄

Sulfur tetramer

789

S₄

Sulfur tetramer

790

HNO₃

Nitric acid

¹A^'

C_s

791

NH₂NO₂

nitramide

¹A^'

C_s

792

C₃H₂O

Propadienal

793

C₃H₂O

Propadienal

794

C₂H₂O₂

Ethanedial

¹A_g

C_2h

795

H₂SO₃

Sulfurous acid

¹A^'

C_s

796

C₂H₃NO

Nitrosoethylene

797

CH₃NCO

methylisocyante

798

HOCH₂CN

cyanomethanol

799

CH₃NO₂

Methane, nitro-

¹A^'

C_s

800

NH₂COOH

Carbamic acid

¹A^'

C_s

801

NH₂COOH

Carbamic acid

¹A

C₁

802

H₃AlO₃

Aluminum hydroxide

803

CH₂CHCHO

Acrolein

¹A^'

C_s

804

CH₂CHCHO

Acrolein

805

NH₂CONH₂

Urea

¹A

C₂

806

NH₂CONH₂

Urea

¹A^'

C_s

807

NH₂CONH₂

Urea

¹A₁

C_2v

808

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

809

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

810

CH₃COCH₂

Acetonyl radical

²A^"

C_s

811

CH₂C(OH)NH₂

1-amino vinyl alchohol

812

CH₃C(OH)=NH

Ethaninidic acid

813

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

814

HCONHCH₃

N-methylformamide

¹A^'

CS cis

815

HCONHCH₃

N-methylformamide

¹A^'

CS trans

816

CH₃CSNH₂

Ethanethioamide

817

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

818

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

819

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

820

C₃H₅OH

Cyclopropanol

¹A

C₁

821

C₃H₆O

2-Propen-1-ol

¹A

C₁

822

C₃H₆O

Acetone enol

¹A^'

C_s

823

C₃H₆O

Oxetane

¹A₁

C_2v

824

C₃H₆O

Oxetane

¹A^'

C_s

825

CH₃CH₂CHO

Propanal

¹A^'

C_s

826

CH₃COCH₃

Acetone

¹A₁

C_2v

827

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

828

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

829

C₃H₇OH

1-Propanol

830

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

831

Li₂F₂

Lithium fluoride dimer

832

FNO₂

Nitryl fluoride

¹A₁

C_2v

833

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

834

ClONO

chlorine nitrite

¹A^'

CS cis

835

CF₂O

Carbonic difluoride

¹A₁

C_2v

836

CF₂O⁺

Carbonic difluoride cation

837

BF₃⁺

boron trifluoride cation

²B₂

C_2v

838

BF₃⁺

boron trifluoride cation

839

BClF₂

Chlorodifluoroborane

840

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

841

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

842

BCl₃⁺

Boron Trichloride cation

843

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

844

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

845

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

846

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

847

CF₂Cl

difluorochloromethyl radical

848

SiF₃

Silicon trifluoride radical

²A₁

C_3v

849

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

850

CFCl₂

dichlorofluoromethyl radical

851

CBr₃

tribromomethyl radical

852

ClO₂F

Chloryl fluoride

¹A^'

C_s

853

ClOOCl

Dichlorine dioxide

¹A

C₂

854

SSCl₂

Thiothionyl chloride

855

NF₃

Nitrogen trifluoride

¹A₁

C_3v

856

NCl₃

nitrogen trichloride

¹A₁

C_3v

857

AsCl₃

Arsenous trichloride

¹A₁

C_3v

858

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

859

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

860

ClF₃

Chlorine trifluoride

¹A₁

C_2v

861

HClO₃

Chloric Acid

¹A^'

C_s

862

HClO₃

Chloric Acid

¹A

C₁

863

CHF₃

Methane, trifluoro-

¹A₁

C_3v

864

SiHF₃

trifluorosilane

865

CHCl₃

Chloroform

¹A₁

C_3v

866

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

867

CHFClBr

fluorochlorobromomethane

¹A

C₁

868

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

869

CHBr₂F

dibromofluoromethane

870

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

871

AsF₃H⁺

Arsenic trifluoride, protonated

872

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

873

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

874

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

875

CHBrCHBr

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

876

CHBrCHBr

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

877

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

878

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

879

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

880

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

881

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

882

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

883

CH₂BrCH₂Cl

1-bromo-2-chloroethane

884

CH₂BrCH₂Cl

1-bromo-2-chloroethane

885

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

886

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

887

CH₂CHCH₂F

Allyl Fluoride

888

CH₂CHCH₂F

Allyl Fluoride

889

CH₃CHCHF

trans-1-Fluoro-1-propene

890

CH₂FCH₂OH

2-fluoroethanol

891

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

892

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

893

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

894

CH₂FCH₂CH₃

1-Fluoropropane

895

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

896

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

897

B₅H₉

pentaborane9

898

C₅H₄

pentatetraene

899

C₅H₆

Propellane

¹A₁

D_3h

900

C₅H₈

Bicyclo[1.1.1]pentane

901

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

902

CH₂N₄

1H-Tetrazole

¹A^'

C_s

903

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

904

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

905

C₄H₄N

pyrrolide radical

²A₂

C_2v

906

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

907

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

908

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

909

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

910

C₄H₅N

Pyrrole

¹A₁

C_2v

911

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

912

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

913

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

914

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

915

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

916

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

917

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

918

B₂O₃

diboron trioxide

919

B₂O₃

diboron trioxide

920

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

921

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

922

ONONO

Nitrosyl nitrite

¹A₁

C_2v

923

CHOOCHO

diformyl ether

924

C₃H₃NO

Isoxazole

¹A^'

C_s

925

C₃H₃NO

Oxazole

¹A^'

C_s

926

C₃H₃NS

Thiazole

927

C₄H₄O

Furan

¹A₁

C₂

928

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

929

C₄H₄Se

selenophene

930

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

931

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

932

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

933

CH₂CHSCHCH₂

Divinyl sulfide

934

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

935

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

936

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

937

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

938

C₄H₁₀O

Methyl propyl ether

¹A

C₁

939

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

940

C₄H₉SH

1-Butanethiol

941

BrONO₂

Bromine nitrate

¹A^'

C_s

942

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

943

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

944

TiF₄

Titanium tetrafluoride

¹A₁

T_d

945

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

946

GeF₄

Germanium tetrafluoride

¹A₁

T_d

947

CCl₄

Carbon tetrachloride

¹A₁

T_d

948

CBrCl₂F

bromodichlorofluoromethane

949

CBr₂ClF

dibromochlorofluoromethane

950

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

951

CFBr₃

fluorotribromomethane

¹A₁

C_3v

952

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

953

CBr₄

Carbon tetrabromide

¹A₁

T_d

954

SiBr₄

Silicon tetrabromide

¹A₁

T_d

955

GeBr₄

Germanium tetrabromide

956

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

957

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

958

SeF₄

Selenium tetrafluoride

959

SCl₄

Sulfur tetrachloride

960

CH₂ClCCCl

1,3-dichloropropyne

961

CHCl₂CCH

3,3-dichloropropyne

962

CHCl₂CHO

dichloroacetaldehyde

963

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

964

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

965

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

966

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

967

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

968

CH₂FCH₂CH₂F

1,3-difluoropropane

969

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

970

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

971

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

972

C₂H₂N₂O

Furazan

973

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

974

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

975

C₆H₂

hexatriyne

¹Σ_g

D_∞h

976

C₆H₆

Prismane

977

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

978

C₆H₆

Benzene

¹A_1g

D_6h

979

C₆H₆

Benzvalene

¹A₁

C_2v

980

C₆H₆

Dewar Benzene

981

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

982

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

983

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

984

C₆H₈

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

¹A^'

C_2h

985

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

986

C₆H₁₀

3-Hexyne

¹A₁

C_2v

987

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

988

C₆H₁₂

hex-1-ene

¹A^'

C_s

989

N₃P₃

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

990

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

991

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

992

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

993

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

994

C₃H₂O₃

vinylene carbonate

995

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

996

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

997

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

998

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

999

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1000

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1001

C₅H₆O

2H-Pyran

1002

C₅H₆O

Pentadienal

1003

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1004

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1005

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1006

C₅H₈O

Cyclopentanone

¹A

C₂

1007

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1008

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1009

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1010

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1011

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1012

C₄F₂

difluorobutadiyne

1013

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1014

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1015

C₂ClF₃

Ethene, chlorotrifluoro-

1016

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1017

CFClCClF

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

¹A_G

C_2h

1018

CFClCFCl

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

¹A₁

C_2v

1019

C₂Br₄

tetrabromoethene

1020

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1021

SiF₅^-

silicon pentafluoride anion

1022

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1023

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1024

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1025

CHFClCHClF

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

¹A_G

C_i

1026

CHFClCHFCl

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

¹A

C₂

1027

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1028

CHCl₂CHCl₂

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

1029

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1030

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1031

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1032

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1033

C₄H₈O₂

Butanoic acid

¹A

C₁

1034

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1035

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1036

CH(CN)₃

tricyanomethane

1037

HN=C=C(CN)₂

Dicyanoketenimine

1038

C₅H₄O₂

furfural

¹A^'

OCCO cis

1039

C₅H₄O₂

furfural

¹A^'

OCCO trans

1040

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1041

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1042

C₅H₈O₂

Acetylacetone

¹A

C₂

1043

C₇H₁₀

Norbornene

1044

C₆H₁₂O

Oxepane

1045

F₂CCCF₂

tetrafluoroallene

1046

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1047

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1048

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1049

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1050

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1051

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1052

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1053

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1054

C₈H₈

cubane

¹A_1G

O_h

1055

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1056

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1057

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1058

S₄N₄

Tetrasulfur tetranitride

1059

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1060

C₅H₉NO₂

Proline

¹A

C₁

1061

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1062

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1063

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1064

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1065

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1066

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1067

C₆H₄Cl₂

1,4-dichlorobenzene

1068

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1069

C₉H₂₀

Nonane

¹A₁

C_2v

1070

C(CN)₄

tetracyanomethane

¹A₁

T_d

1071

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1072

C₃F₆

hexafluoropropene

1073

C₈H₁₈O

1-Octanol

1074

C₁₀H₈

Azulene

¹A₁

C_2v

1075

C₁₀H₈

naphthalene

¹A_g

D_2h

1076

C₁₀H₁₀

bullvalene

1077

C₁₀H₂₂

Decane

¹A_G

C_2h

1078

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1079

C₁₂H₈

biphenylene

¹A_g

D_2h

1080

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1081

S₂F₁₀

disulphur decafluoride

1082

C₁₃H₁₀

Fluorene

1083

C₁₄H₁₄

Bibenzyl

¹A

C₂

1084

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1085

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1086

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1087

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH	Lithium Hydride	lih
21	LiH^-	lithium hydride anion	lih-
22	NaH^-	sodium hydride anion	nah-
23	NaH⁺	sodium hydride cation	nah+
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH^-	berylium monohydride anion	beh-
39	BeH⁺	beryllium monohydride cation	beh+
40	MgH^-	magnesium monohydride anion	mgh-
41	MgH⁺	magnesium monohydride cation	mgh+
42	ZnH	Zinc monohydride	znh
43	CaH₂	Calcium Hydride	cah2
44	ZnH₂	Zinc hydride	znh2
45	B	Boron atom	b
46	B^-	Boron atom anion	b-
47	B⁺	Boron atom cation	b+
48	BH^-	boron monohydride anion	bh-
49	BH⁺	boron monohydride cation	bh+
50	AlH	aluminum monohydride	alh
51	AlH^-	aluminum monohydride anion	alh-
52	AlH⁺	aluminum monohydride cation	alh+
53	BH₂	boron dihydride	bh2
54	BH₂^-	boron dihydride anion	bh2-
55	BH₂⁺	Boron dihydride cation	bh2+
56	AlH₂	aluminum dihydride	alh2
57	AlH₂^-	aluminum dihydride anion	alh2-
58	AlH₂⁺	aluminum dihydride cation	alh2+
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃⁺	aluminum trihydride cation	alh3+
61	AlH₄^-	Aluminum tetrahydride anion	alh4-
62	C^-	Carbon atom anion	c-
63	C⁺	Carbon atom cation	c+
64	Si	Silicon atom	si
65	Si⁺	Silicon atom cation	si+
66	Ti	Titanium atom	ti
67	Ti^-	Titanium atom anion	ti-
68	Ti⁺	Titanium atom cation	ti+
69	Sn	Tin atom	sn
70	Sn⁺	Tin cation	sn+
71	CH^-	methylidyne anion	ch-
72	CH⁺	Methylidyne cation	ch+
73	SiH^-	silicon monohydride anion	sih-
74	SiH₂^-	silicon dihydride anion	sih2-
75	SiH₂⁺	silicon dihydride cation	sih2+
76	GeH₂^-	germylene anion	geh2-
77	SiH₃^-	Silyl anion	sih3-
78	CD₄	methane-d4	cd4
79	CH₂D₂	methane-d2	ch2d2
80	CH₃D	methane-d	ch3d
81	CH₄⁺	Methane cation	ch4+
82	CHD₃	methane-d3	chd3
83	SiH₄⁺	Silane cation	sih4+
84	SnH₄	Stannane	snh4
85	N^-	Nitrogen atom anion	n-
86	N⁺	Nitrogen atom cation	n+
87	P^-	Phosphorus atom anion	p-
88	P⁺	Phosphorus atom cation	p+
89	Sb	Antimony atom	sb
90	NH	Imidogen	nh
91	NH^-	Imidogen anion	nh-
92	NH⁺	imidogen cation	nh+
93	PH^-	phosphorus monohydride anion	ph-
94	PH⁺	phosphorus monohydride cation	ph+
95	AsH⁺	Arsenic monohydride cation	ash+
96	SbH	Antimony monohydride	sbh
97	ND₂	Amidogen-d2	nd2
98	NH₂^-	amino anion	nh2-
99	PH₂	Phosphino radical	ph2
100	PH₂^-	Phosphino anion	ph2-
101	PH₂⁺	Phosphino cation	ph2+
102	AsH₂	Arsenic dihydride	ash2
103	AsH₂⁺	Arsenic dihydride cation	ash2+
104	ND₃	Ammonia-d3	nd3
105	SbH₃	Stibine	sbh3
106	O^-	Oxygen atom anion	o-
107	O⁺	Oxygen atom cation	o+
108	Cr	Chromium atom	cr
109	Te	Tellurium atom	te
110	Te⁺	Tellurium atom cation	te+
111	DO	Hydroxyl-d	od
112	DS	Mercapto-d	ds
113	TeH	Telluryl radical	teh
114	D₂O	Deuterium oxide	d2o
115	D₂S	Hydrogen sulfide-d2	d2s
116	H₂Te	Hydrogen Telluride	h2te
117	Mn	Manganese atom	mn
118	I	Iodine atom	iodine
119	I^-	Iodine atom anion	iodine-
120	I⁺	Iodine atom cation	iodine+
121	DF	Hydrofluoric acid-d	df
122	DCl	Hydrochloric acid-d	dcl
123	HI	Hydrogen iodide	hi
124	HI⁺	Hydrogen iodide cation	hi+
125	H₂F⁺	dihydrogen fluoride cation	h2f+
126	H₂I⁺	Iodonium	h2i+
127	Ne^-	Neon atom anion	ne-
128	Ne⁺	Neon atom cation	ne+
129	Ar	Argon atom	ar
130	Ar^-	Argon atom anion	ar-
131	Ar⁺	Argon atom cation	ar+
132	Fe	Iron atom	fe
133	Xe	Xenon atom	xe
134	NeH⁺	neon hydrogen cation	neh+
135	XeH⁺	Xenon, protonated	xeh+
136	Co	Cobalt atom	cobalt
137	Ni	Nickel atom	ni
138	Li₂	Lithium diatomic	li2
139	Li₂^-	lithium diatomic anion	li2-
140	NaLi^-	lithium sodium anion	lina-
141	NaLi⁺	lithium sodium cation	lina+
142	LiK	Lithium Potassium	lik
143	NaK	Sodium Potassium	nak
144	K₂	Potassium diatomic	k2
145	Cu₂	Copper diatomic	cu2
146	LiBe	Lithium Beryllium	libe
147	LiMg	Lithium magnesium	limg
148	NaBe	Sodium Beryllium	nabe
149	NaMg	Sodium Magnesium	namg
150	Be₂^-	Beryllium diatomic anion	be2-
151	Be₂⁺	Beryllium diatomic cation	be2+
152	Mg₂^-	magnesium diatomic anion	mg2-
153	Mg₂⁺	magnesium diatomic cation	mg2+
154	B₂^-	Boron diatomic anion	b2-
155	Al₂	Aluminum diatomic	al2
156	Al₂^-	aluminum diatomic anion	al2-
157	Al₂⁺	aluminum diatomic cation	al2+
158	LiBH₄	Lithium borohydride	libh4
159	Al₂H₆	dialane	al2h6
160	LiC	Lithium Carbide	lic
161	BC	boron monocarbide	bc
162	BC^-	boron monocarbide anion	bc-
163	BC⁺	boron monocarbide cation	bc+
164	C₂^-	carbon diatomic anion	c2-
165	SiC^-	silicon monocarbide anion	sic-
166	SiC⁺	silicon monocarbide cation	sic+
167	Si₂	Silicon diatomic	si2
168	Si₂^-	silcon diatomic anion	si2-
169	Si₂⁺	silcon diatomic cation	si2+
170	Ge₂	Germanium diatomic	ge2
171	C₂H⁺	Ethynyl cation	c2h+
172	ZnCH₂	Zinc methylene	znch2
173	CCH₂	vinylidene	vinylidene
174	CuCH₃	monomethyl copper	cuch3
175	ZnCH₃	Zinc monomethyl	znch3
176	CH₃CH	methylmethylene	ch3ch
177	CH₂SiH₂	silaethylene	ch2sih2
178	C₂H₅^-	Ethyl anion	c2h5-
179	C₂H₅⁺	Ethyl cation	c2h5+
180	C₂H₆⁺	ethane cation	c2h6+
181	CH₃SiH₃	methyl silane	ch3sih3
182	GeH₃CH₃	methyl germane	geh3ch3
183	C₂H₇⁺	Ethane, protonated	c2h7+
184	LiN⁺	Lithium Nitride cation	lin+
185	BeN	Beryllium mononitride	ben
186	BeN^-	Beryllium mononitride anion	ben-
187	BN^-	boron nitride anion	bn-
188	AlN^-	aluminum mononitride anion	aln-
189	AlN⁺	aluminum mononitride cation	aln+
190	GaN	Gallium mononitride	gan
191	BN⁺	boron nitride cation	bn+
192	AlN	Aluminum nitride	aln
193	CN⁺	Cyano cation	cn+
194	CP	Carbon monophosphide	cp
195	CP^-	carbon monophosphide anion	cp-
196	CP⁺	carbon monophosphide cation	cp+
197	SiN	Silicon nitride	sin
198	SiN^-	silicon mononitride anion	sin-
199	SiN⁺	silicon mononitride cation	sin+
200	SiP^-	Silicon monophosphide anion	sip-
201	SiP⁺	Silicon monophosphide cation	sip+
202	TiN	Titanium mononitride	tin
203	PN^-	phosphorus nitride anion	pn-
204	PN⁺	phosphorus nitride cation	pn+
205	P₂^-	phosphorus diatomic anion	p2-
206	P₂⁺	phosphorus diatomic cation	p2+
207	AsN	Arsenic mononitride	asn
208	AsP	Arsenic monophosphide	asp
209	SbN	Antimony nitride	sbn
210	As₂	Arsenic diatomic	as2
211	HNB	hydrogen nitrogen boron	hnb
212	HNC	hydrogen isocyanide	hnc
213	HCN^-	Hydrogen cyanide anion	hcn-
214	HCP	Phosphaethyne	hcp
215	NNH	Dinitrogen monohydride	nnh
216	HPO	Hydrogen phosphorus oxide	hpo
217	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
218	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
219	H₂CN⁺	hydrocyanonium cation	h2cn+
220	HCNH	methyleneazane	hcnh
221	HCNH⁺	N-protonated HCN	hcnh+
222	CH₂PH	Phosphaethene	ch3p
223	P₂H₄	Diphosphine	p2h4
224	CH₃PH₂	Methyl phosphine	ch3ph2
225	CH₃NH₃⁺	protonated methylamine	ch3nh3+
226	LiO^-	lithium oxide anion	lio-
227	LiO⁺	lithium oxide cation	lio+
228	NaO^-	sodium oxide anion	nao-
229	NaO⁺	sodium oxide cation	nao+
230	CuO	Copper Monoxide	cuo
231	BeO^-	Beryllium monoxide anion	beo-
232	BeO⁺	Beryllium monoxide cation	beo+
233	BeS	beryllium sulfide	bes
234	MgO	magnesium oxide	mgo
235	MgO^-	magnesium oxide anion	mgo-
236	MgO⁺	magnesium oxide cation	mgo+
237	MgS	magnesium sulfide	mgs
238	MgS^-	magnesium sulfide anion	mgs-
239	MgS⁺	magnesium sulfide cation	mgs+
240	ZnO	zinc monoxide	zno
241	ZnS	Zinc sulfide	zns
242	BeS^-	Beryllium monosulfide anion	bes-
243	BeS⁺	Beryllium monosulfide cation	bes+
244	BO^-	boron monoxide anion	bo-
245	AlO	Aluminum monoxide	alo
246	AlO^-	Aluminum monoxide anion	alo-
247	AlO⁺	aluminum monoxide cation	alo+
248	BS	boron sulfide	bs
249	BS^-	boron monosulfide anion	bs-
250	BS⁺	boron monosulfide cation	bs+
251	AlS	Aluminum sulfide	als
252	AlS^-	aluminum monosulfide anion	als-
253	AlS⁺	aluminum monosulfide cation	als+
254	BO⁺	boron monoxide cation	bo+
255	CS	carbon monosulfide	cs
256	CS^-	carbon monosulfide anion	cs-
257	CS⁺	carbon monosulfide cation	cs+
258	SiO^-	silicon monoxide anion	sio-
259	SiO⁺	silicon monoxide cation	sio+
260	SiS^-	silicon monosulfide anion	sis-
261	SiS⁺	silicon monosulfide cation	sis+
262	CSe^-	Carbon monoselenide anion	cse-
263	CSe⁺	Carbon monoselenide cation	cse+
264	NS^-	nitrogen sulfide anion	ns-
265	NS⁺	nitrogen sulfide cation	ns+
266	PO^-	phosphorus monoxide anion	po-
267	PO⁺	phosphorus monoxide cation	po+
268	PS^-	phosphorus monosulfide anion	ps-
269	PS⁺	phosphorus monosulfide cation	ps+
270	AsO	Arsenic monoxide	aso
271	SO^-	sulfur monoxide anion	so-
272	S₂^-	sulfur diatomic anion	s2-
273	S₂⁺	sulfur diatomic cation	s2+
274	SeO^-	selenium monoxide anion	seo-
275	SeO⁺	selenium monoxide cation	seo+
276	SeS	Selenium monosulfide	ses
277	SeS^-	selenium monosulfide anion	ses-
278	SeS⁺	selenium monosulfide cation	ses+
279	TeO	Tellurium monoxide	teo
280	Se₂^-	selenium diatomic anion	se2-
281	Se₂⁺	selenium diatomic cation	se2+
282	Te₂	Tellurium diatomic	te2
283	NaOH	sodium hydroxide	naoh
284	MgOH	magnesium hydroxide	mgoh
285	CaOH	Calcium monohydroxide	caoh
286	HCS	Thioformyl radical	hcs
287	HCS^-	Thioformyl anion	hcs-
288	HCS⁺	Thioformyl cation	hcs+
289	HNO^-	Nitrosyl hydride anion	hno-
290	HNS	Sulfur imide	hns
291	HNS^-	Sulfur imide anion	hns-
292	HO₂^-	Hydroperoxy anion	ho2-
293	HS₂	Thiosulfeno radical	hs2
294	HOCH	hydroxycarbene	hoch
295	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
296	CH₃O	Methoxy radical	ch3o
297	CH₃S	thiomethoxy	ch3s
298	NH₃O	Ammonia Oxide	nh3o
299	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
300	CH₃SeH	Methane selenol	ch3seh
301	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
302	H₂ONH₃	Water Ammonia Dimer	h2onh3
303	LiCl^-	lithium chloride anion	licl-
304	LiCl⁺	lithium chloride cation	licl+
305	NaF^-	sodium fluoride anion	naf-
306	KF	Potassium Fluoride	kf
307	NaCl^-	sodium chloride anion	nacl-
308	NaCl⁺	sodium chloride cation	nacl+
309	KCl	Potassium Chloride	kcl
310	CuF	Copper monofluoride	cuf
311	LiBr^-	lithium bromide anion	libr-
312	LiBr⁺	lithium bromide cation	libr+
313	CuCl	Copper monochloride	cucl
314	NaBr	Sodium Bromide	nabr
315	NaBr^-	sodium bromide anion	nabr-
316	NaBr⁺	sodium bromide cation	nabr+
317	KBr	Potassium Bromide	kbr
318	LiI	Lithium Iodide	lii
319	NaI	Sodium Iodide	nai
320	KI	Potassium Iodide	ki
321	LiF^-	lithium fluoride anion	lif-
322	BeF	Beryllium monofluoride	bef
323	BeF^-	Beryllium monofluoride anion	bef-
324	BeF⁺	Beryllium monofluoride cation	bef+
325	BeCl	beryllium monochloride	becl
326	MgF	Magnesium monofluoride	mgf
327	MgF^-	magnesium fluoride anion	mgf-
328	CaF	Calcium monofluoride	caf
329	MgCl	magnesium monochloride	mgcl
330	MgCl^-	magnesium monochloride anion	mgcl-
331	MgCl⁺	magnesium monochloride cation	mgcl+
332	CaCl	calcium monochloride	cacl
333	ZnF^-	Zinc monofluoride anion	znf-
334	ZnF⁺	Zinc monofluoride cation	znf+
335	ZnCl	Zinc monochloride	zncl
336	BeCl^-	beryllium monochloride anion	becl-
337	BeCl⁺	beryllium monochloride cation	becl+
338	BF^-	Boron monofluoride anion	bf-
339	BF⁺	Boron monofluoride cation	bf+
340	AlF^-	Aluminum monofluoride anion	alf-
341	AlF⁺	Aluminum monofluoride cation	alf+
342	BCl	boron monochloride	bcl
343	BCl^-	boron monochloride anion	bcl-
344	BCl⁺	boron monochloride cation	bcl+
345	AlCl^-	aluminum monochloride anion	alcl-
346	AlCl⁺	aluminum monochloride cation	alcl+
347	BBr	Boron monobromide	bbr
348	AlI	Aluminum monoiodide	ali
349	CF^-	carbon monofluoride anion	cf-
350	CF⁺	carbon monofluoride cation	cf+
351	CCl	carbon monochloride	ccl
352	CCl^-	carbon monochloride anion	ccl-
353	CCl⁺	carbon monochloride cation	ccl+
354	SiF^-	silicon monofluoride anion	sif-
355	SiCl^-	silicon monochloride anion	sicl-
356	SiCl⁺	silicon monochloride cation	sicl+
357	NF	nitrogen fluoride	nf
358	NF^-	nitrogen monofluorine anion	nf-
359	NF⁺	nitrogen monofluoirde cation	nf+
360	NCl^-	nitrogen monochloride anion	ncl-
361	NCl⁺	nitrogen monochloride cation	ncl+
362	PF	phosphorus monofluoride	pf
363	PF^-	phosphorus monofluoride anion	pf-
364	PF⁺	phosphorus monofluoride cation	pf+
365	PCl	phosphorus chloride	pcl
366	PCl^-	phosphorus monochloride anion	pcl-
367	PCl⁺	phosphorus monochloride cation	pcl+
368	NBr	nitrogen monobromide	nbr
369	SbF	Antimony monofluoride	sbf
370	SbCl	Antimony monochloride	sbcl
371	FO^-	flourine oxide anion	fo-
372	FO⁺	fluorine monoxide cation	fo+
373	ClO^-	chlorine monoxide anion	clo-
374	SF^-	sulfur monofluoride anion	sf-
375	SCl^-	sulfur monochloride anion	scl-
376	BrO^-	Bromine monoxide anion	bro-
377	IO	Iodine monoxide	io
378	ClF^-	clorine monofluoride anion	clf-
379	BrF^-	bromine fluoride anion	brf-
380	BrF⁺	bromine fluoride cation	brf+
381	BrCl^-	bromine chloride anion	brcl-
382	BrCl⁺	bromine chloride cation	brcl+
383	IF	Iodine monofluoride	if
384	ICl	Iodine monochloride	icl
385	IBr	Iodine monobromide	ibr
386	I₂	Iodine diatomic	i2
387	I₂⁺	Iodine diatomic cation	i2+
388	HCCl	Chloromethylene	hccl
389	CHBr	bromomethylene	chbr
390	DOCl	Hypochlorous acid-d	docl
391	HOBr⁺	Hypobromous acid cation	hobr+
392	HOI	Hypoiodous acid	hoi
393	FHF	Hydrogen difluoride	fhf
394	FHF^-	Hydrogen difluoride anion	fhf-
395	NH₂F	monofluoroamine	nh2f
396	H₂F₂	Hydrogen fluoride dimer	h2f2
397	CD₃F	methylfluoride-d3	cd3f
398	CD₃Cl	methyl chloride d3	cd3cl
399	CH₃I	methyl iodide	ch3i
400	SiH₃I	Silyl Iodide	sih3i
401	Ne₂	Neon diatomic	ne2
402	C₃⁺	carbon trimer cation	c3+
403	C₃H₃	Propargyl radical	propargyl
404	C₃H₃^-	Propargyl anion	c3h3-
405	C₃H₃⁺	cyclopropenyl cation	cpr+
406	C₃H₃⁺	Propargyl cation	c3h3+
407	C₃H₅⁺	Allyl cation	allyl+
408	CH₃CHCH	1-propenyl radical	ch3chch
409	Zn(CH₃)₂	dimethyl zinc	dmz
410	SiH₂(CH₃)₂	dimethylsilane	dms
411	CuCN	Copper cyanide	cucn
412	N₃^-	azide anion	n3-
413	HCNN	diazomethyl radical	hcnn
414	CH₂N₂	diazirine	ch2n2
415	CH₂NN	diazomethane	ch2nn
416	CH₃CN⁺	Acetonitrile cation	ch3cn+
417	CH₃NC	methyl isocyanide	ch3nc
418	CH₃CHN	methylmethaniminyl radical	ch3chn
419	NHCHNH₂	aminomethanimine	cn2h4
420	C₂H₅N	Aziridine	c2h5n
421	CH₂CHNH₂	aminoethene	aminoethene
422	CH₂NCH₃	N-methylmethanimine	nmm
423	NH₂BHNH₂	diaminoborane	nh2bhnh2
424	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
425	CH₃NHCH₃	Dimethylamine	ch3nhch3
426	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
427	Li₂O⁺	dilithium oxide cation	li2o+
428	CNO^-	fulminate	cno-
429	NCO^-	cyanate	nco-
430	SCN	thiocyanato radical	scn
431	SCN^-	thiocyanide anion	scn-
432	BO₂	Boron dioxide	bo2
433	BO₂^-	Boron dioxide anion	bo2-
434	BO₂⁺	Boron dioxide cation	bo2+
435	N₂O⁺	Nitrous oxide cation	n2o+
436	NNS	Nitrogen sulfide	nns
437	PPO	Phosphorus oxide phosphide	ppo
438	CO₂^-	Carbon dioxide anion	co2-
439	CO₂⁺	Carbon dioxide cation	co2+
440	OCS⁺	Carbonyl sulfide cation	cos+
441	SiO₂	silicon dioxide	sio2
442	CS₂^-	Carbon disulfide anion	cs2-
443	CS₂⁺	Carbon disulfide cation	cs2+
444	GeS₂	Germanium disulfide	ges2
445	SCTe	Carbon sulfide Telluride	scte
446	NO₂^-	Nitrogen dioxide anion	no2-
447	PO₂	Phosphorus dioxide	po2
448	PO₂^-	Phosphorus dioxide anion	po2-
449	PO₂⁺	Phosphorus dioxide cation	po2+
450	AsO₂	Aresenic dioxide	aso2
451	O₃^-	Ozone anion	o3-
452	O₃⁺	Ozone cation	o3+
453	SO₂^-	Sulfur dioxide anion	so2-
454	SO₂⁺	Sulfur dioxide cation	so2+
455	S₃^-	Sulfur trimer anion	s3-
456	TeO₂	Tellurium Dioxide	teo2
457	CS₂H⁺	Carbon disulfide, protonated	cs2h+
458	HNCO	Isocyanic acid	hnco
459	HOCN	cyanic acid	hocn
460	HCO₂^-	formate anion	hco2-
461	HNNO	nitrosoazane	hnno
462	HCOO	formate neutral radical	hcoo
463	HOCO⁺	Hydrocarboxyl cation	hoco+
464	HNO₂	Nitrous acid	hno2
465	HNO₂⁺	nitrous acid cation	hno2+
466	CH₂CO⁺	Ketene cation	ch2co+
467	HCCOH	ethynol	hccoh
468	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
469	CH₂O₂	Dioxirane	diox
470	H₂O₃	Hydrogen trioxide	h2o3
471	NaOCH₃	Sodium methoxide	naoch3
472	CH₂CHO	Vinyloxy radical	ch2cho
473	CH₃CO	Acetyl radical	ch3co
474	CH₃CO^-	Acetyl anion	ch3co-
475	CH₃CO⁺	acetyl cation	ch3co+
476	CHONH₂	formamide	formamide
477	CH₂OOH	CH2OOH radical	ch2ooh
478	CH₃OO	methylperoxy radical	ch3oo
479	CH₃OO^-	methylperoxy anion	ch3oo-
480	CH₃OO⁺	methylperoxy cation	ch3oo+
481	CH₂CHOH	ethenol	ch2choh
482	H₂CONH₂⁺	protonated formamide	h2conh2+
483	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
484	CH₂(OH)₂	methanediol	ch2o2h2
485	CH₃OOH	Methyl peroxide	ch3ooh
486	H₂OH₂CO	water formaldehyde dimer	h2oh2co
487	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
488	CH₃CH₂O	Ethoxy radical	ethoxy
489	CH₃OCH₂	methoxymethyl radical	ch3och2
490	CH₃OHH₂O	methanol water dimer	ch3ohh2o
491	H₂OCH₃OH	water methanol dimer	h2och3oh
492	ZnF₂	Zinc difluoride	znf2
493	FCN	Cyanogen fluoride	fcn
494	ClCN	chlorocyanogen	clcn
495	ICN	Cyanogen iodide	icn
496	BeF₂	Beryllium fluoride	bef2
497	MgF₂	Magnesium fluoride	mgf2
498	BeCl₂	Beryllium chloride	becl2
499	MgCl₂	Magnesium dichloride	mgcl2
500	CaCl₂	Calcium Chloride	cacl2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

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

N⁺

Nitrogen atom cation

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

100

PH₂^-

Phosphino anion

ph2-

101

PH₂⁺

Phosphino cation

ph2+

102

AsH₂

Arsenic dihydride

ash2

103

AsH₂⁺

Arsenic dihydride cation

ash2+

104

ND₃

Ammonia-d3

nd3

105

SbH₃

Stibine

sbh3

106

O^-

Oxygen atom anion

107

O⁺

Oxygen atom cation

108

Chromium atom

109

Tellurium atom

110

Te⁺

Tellurium atom cation

te+

111

Hydroxyl-d

112

Mercapto-d

113

TeH

Telluryl radical

teh

114

D₂O

Deuterium oxide

d2o

115

D₂S

Hydrogen sulfide-d2

d2s

116

H₂Te

Hydrogen Telluride

h2te

117

Manganese atom

118

Iodine atom

iodine

119

I^-

Iodine atom anion

iodine-

120

I⁺

Iodine atom cation

iodine+

121

Hydrofluoric acid-d

122

DCl

Hydrochloric acid-d

dcl

123

Hydrogen iodide

124

HI⁺

Hydrogen iodide cation

hi+

125

H₂F⁺

dihydrogen fluoride cation

h2f+

126

H₂I⁺

Iodonium

h2i+

127

Ne^-

Neon atom anion

ne-

128

Ne⁺

Neon atom cation

ne+

129

Argon atom

130

Ar^-

Argon atom anion

ar-

131

Ar⁺

Argon atom cation

ar+

132

Iron atom

133

Xenon atom

134

NeH⁺

neon hydrogen cation

neh+

135

XeH⁺

Xenon, protonated

xeh+

136

Cobalt atom

cobalt

137

Nickel atom

138

Li₂

Lithium diatomic

li2

139

Li₂^-

lithium diatomic anion

li2-

140

NaLi^-

lithium sodium anion

lina-

141

NaLi⁺

lithium sodium cation

lina+

142

LiK

Lithium Potassium

lik

143

NaK

Sodium Potassium

nak

144

K₂

Potassium diatomic

145

Cu₂

Copper diatomic

cu2

146

LiBe

Lithium Beryllium

libe

147

LiMg

Lithium magnesium

limg

148

NaBe

Sodium Beryllium

nabe

149

NaMg

Sodium Magnesium

namg

150

Be₂^-

Beryllium diatomic anion

be2-

151

Be₂⁺

Beryllium diatomic cation

be2+

152

Mg₂^-

magnesium diatomic anion

mg2-

153

Mg₂⁺

magnesium diatomic cation

mg2+

154

B₂^-

Boron diatomic anion

b2-

155

Al₂

Aluminum diatomic

al2

156

Al₂^-

aluminum diatomic anion

al2-

157

Al₂⁺

aluminum diatomic cation

al2+

158

LiBH₄

Lithium borohydride

libh4

159

Al₂H₆

dialane

al2h6

160

LiC

Lithium Carbide

lic

161

boron monocarbide

162

BC^-

boron monocarbide anion

bc-

163

BC⁺

boron monocarbide cation

bc+

164

C₂^-

carbon diatomic anion

c2-

165

SiC^-

silicon monocarbide anion

sic-

166

SiC⁺

silicon monocarbide cation

sic+

167

Si₂

Silicon diatomic

si2

168

Si₂^-

silcon diatomic anion

si2-

169

Si₂⁺

silcon diatomic cation

si2+

170

Ge₂

Germanium diatomic

ge2

171

C₂H⁺

Ethynyl cation

c2h+

172

ZnCH₂

Zinc methylene

znch2

173

CCH₂

vinylidene

174

CuCH₃

monomethyl copper

cuch3

175

ZnCH₃

Zinc monomethyl

znch3

176

CH₃CH

methylmethylene

ch3ch

177

CH₂SiH₂

silaethylene

ch2sih2

178

C₂H₅^-

Ethyl anion

c2h5-

179

C₂H₅⁺

Ethyl cation

c2h5+

180

C₂H₆⁺

ethane cation

c2h6+

181

CH₃SiH₃

methyl silane

ch3sih3

182

GeH₃CH₃

methyl germane

geh3ch3

183

C₂H₇⁺

Ethane, protonated

c2h7+

184

LiN⁺

Lithium Nitride cation

lin+

185

BeN

Beryllium mononitride

ben

186

BeN^-

Beryllium mononitride anion

ben-

187

BN^-

boron nitride anion

bn-

188

AlN^-

aluminum mononitride anion

aln-

189

AlN⁺

aluminum mononitride cation

aln+

190

GaN

Gallium mononitride

gan

191

BN⁺

boron nitride cation

bn+

192

AlN

Aluminum nitride

aln

193

CN⁺

Cyano cation

cn+

194

Carbon monophosphide

195

CP^-

carbon monophosphide anion

cp-

196

CP⁺

carbon monophosphide cation

cp+

197

SiN

Silicon nitride

sin

198

SiN^-

silicon mononitride anion

sin-

199

SiN⁺

silicon mononitride cation

sin+

200

SiP^-

Silicon monophosphide anion

sip-

201

SiP⁺

Silicon monophosphide cation

sip+

202

TiN

Titanium mononitride

tin

203

PN^-

phosphorus nitride anion

pn-

204

PN⁺

phosphorus nitride cation

pn+

205

P₂^-

phosphorus diatomic anion

p2-

206

P₂⁺

phosphorus diatomic cation

p2+

207

AsN

Arsenic mononitride

asn

208

AsP

Arsenic monophosphide

asp

209

SbN

Antimony nitride

sbn

210

As₂

Arsenic diatomic

as2

211

HNB

hydrogen nitrogen boron

hnb

212

HNC

hydrogen isocyanide

hnc

213

HCN^-

Hydrogen cyanide anion

hcn-

214

HCP

Phosphaethyne

hcp

215

NNH

Dinitrogen monohydride

nnh

216

HPO

Hydrogen phosphorus oxide

hpo

217

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

218

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

219

H₂CN⁺

hydrocyanonium cation

h2cn+

220

HCNH

methyleneazane

hcnh

221

HCNH⁺

N-protonated HCN

hcnh+

222

CH₂PH

Phosphaethene

ch3p

223

P₂H₄

Diphosphine

p2h4

224

CH₃PH₂

Methyl phosphine

ch3ph2

225

CH₃NH₃⁺

protonated methylamine

ch3nh3+

226

LiO^-

lithium oxide anion

lio-

227

LiO⁺

lithium oxide cation

lio+

228

NaO^-

sodium oxide anion

nao-

229

NaO⁺

sodium oxide cation

nao+

230

CuO

Copper Monoxide

cuo

231

BeO^-

Beryllium monoxide anion

beo-

232

BeO⁺

Beryllium monoxide cation

beo+

233

BeS

beryllium sulfide

bes

234

MgO

magnesium oxide

mgo

235

MgO^-

magnesium oxide anion

mgo-

236

MgO⁺

magnesium oxide cation

mgo+

237

MgS

magnesium sulfide

mgs

238

MgS^-

magnesium sulfide anion

mgs-

239

MgS⁺

magnesium sulfide cation

mgs+

240

ZnO

zinc monoxide

zno

241

ZnS

Zinc sulfide

zns

242

BeS^-

Beryllium monosulfide anion

bes-

243

BeS⁺

Beryllium monosulfide cation

bes+

244

BO^-

boron monoxide anion

bo-

245

AlO

Aluminum monoxide

alo

246

AlO^-

Aluminum monoxide anion

alo-

247

AlO⁺

aluminum monoxide cation

alo+

248

boron sulfide

249

BS^-

boron monosulfide anion

bs-

250

BS⁺

boron monosulfide cation

bs+

251

AlS

Aluminum sulfide

als

252

AlS^-

aluminum monosulfide anion

als-

253

AlS⁺

aluminum monosulfide cation

als+

254

BO⁺

boron monoxide cation

bo+

255

carbon monosulfide

256

CS^-

carbon monosulfide anion

cs-

257

CS⁺

carbon monosulfide cation

cs+

258

SiO^-

silicon monoxide anion

sio-

259

SiO⁺

silicon monoxide cation

sio+

260

SiS^-

silicon monosulfide anion

sis-

261

SiS⁺

silicon monosulfide cation

sis+

262

CSe^-

Carbon monoselenide anion

cse-

263

CSe⁺

Carbon monoselenide cation

cse+

264

NS^-

nitrogen sulfide anion

ns-

265

NS⁺

nitrogen sulfide cation

ns+

266

PO^-

phosphorus monoxide anion

po-

267

PO⁺

phosphorus monoxide cation

po+

268

PS^-

phosphorus monosulfide anion

ps-

269

PS⁺

phosphorus monosulfide cation

ps+

270

AsO

Arsenic monoxide

aso

271

SO^-

sulfur monoxide anion

so-

272

S₂^-

sulfur diatomic anion

s2-

273

S₂⁺

sulfur diatomic cation

s2+

274

SeO^-

selenium monoxide anion

seo-

275

SeO⁺

selenium monoxide cation

seo+

276

SeS

Selenium monosulfide

ses

277

SeS^-

selenium monosulfide anion

ses-

278

SeS⁺

selenium monosulfide cation

ses+

279

TeO

Tellurium monoxide

teo

280

Se₂^-

selenium diatomic anion

se2-

281

Se₂⁺

selenium diatomic cation

se2+

282

Te₂

Tellurium diatomic

te2

283

NaOH

sodium hydroxide

naoh

284

MgOH

magnesium hydroxide

mgoh

285

CaOH

Calcium monohydroxide

caoh

286

HCS

Thioformyl radical

hcs

287

HCS^-

Thioformyl anion

hcs-

288

HCS⁺

Thioformyl cation

hcs+

289

HNO^-

Nitrosyl hydride anion

hno-

290

HNS

Sulfur imide

hns

291

HNS^-

Sulfur imide anion

hns-

292

HO₂^-

Hydroperoxy anion

ho2-

293

HS₂

Thiosulfeno radical

hs2

294

HOCH

hydroxycarbene

hoch

295

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

296

CH₃O

Methoxy radical

ch3o

297

CH₃S

thiomethoxy

ch3s

298

NH₃O

Ammonia Oxide

nh3o

299

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

300

CH₃SeH

Methane selenol

ch3seh

301

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

302

H₂ONH₃

Water Ammonia Dimer

h2onh3

303

LiCl^-

lithium chloride anion

licl-

304

LiCl⁺

lithium chloride cation

licl+

305

NaF^-

sodium fluoride anion

naf-

306

Potassium Fluoride

307

NaCl^-

sodium chloride anion

nacl-

308

NaCl⁺

sodium chloride cation

nacl+

309

KCl

Potassium Chloride

kcl

310

CuF

Copper monofluoride

cuf

311

LiBr^-

lithium bromide anion

libr-

312

LiBr⁺

lithium bromide cation

libr+

313

CuCl

Copper monochloride

cucl

314

NaBr

Sodium Bromide

nabr

315

NaBr^-

sodium bromide anion

nabr-

316

NaBr⁺

sodium bromide cation

nabr+

317

KBr

Potassium Bromide

kbr

318

LiI

Lithium Iodide

lii

319

NaI

Sodium Iodide

nai

320

Potassium Iodide

321

LiF^-

lithium fluoride anion

lif-

322

BeF

Beryllium monofluoride

bef

323

BeF^-

Beryllium monofluoride anion

bef-

324

BeF⁺

Beryllium monofluoride cation

bef+

325

BeCl

beryllium monochloride

becl

326

MgF

Magnesium monofluoride

mgf

327

MgF^-

magnesium fluoride anion

mgf-

328

CaF

Calcium monofluoride

caf

329

MgCl

magnesium monochloride

mgcl

330

MgCl^-

magnesium monochloride anion

mgcl-

331

MgCl⁺

magnesium monochloride cation

mgcl+

332

CaCl

calcium monochloride

cacl

333

ZnF^-

Zinc monofluoride anion

znf-

334

ZnF⁺

Zinc monofluoride cation

znf+

335

ZnCl

Zinc monochloride

zncl

336

BeCl^-

beryllium monochloride anion

becl-

337

BeCl⁺

beryllium monochloride cation

becl+

338

BF^-

Boron monofluoride anion

bf-

339

BF⁺

Boron monofluoride cation

bf+

340

AlF^-

Aluminum monofluoride anion

alf-

341

AlF⁺

Aluminum monofluoride cation

alf+

342

BCl

boron monochloride

bcl

343

BCl^-

boron monochloride anion

bcl-

344

BCl⁺

boron monochloride cation

bcl+

345

AlCl^-

aluminum monochloride anion

alcl-

346

AlCl⁺

aluminum monochloride cation

alcl+

347

BBr

Boron monobromide

bbr

348

AlI

Aluminum monoiodide

ali

349

CF^-

carbon monofluoride anion

cf-

350

CF⁺

carbon monofluoride cation

cf+

351

CCl

carbon monochloride

ccl

352

CCl^-

carbon monochloride anion

ccl-

353

CCl⁺

carbon monochloride cation

ccl+

354

SiF^-

silicon monofluoride anion

sif-

355

SiCl^-

silicon monochloride anion

sicl-

356

SiCl⁺

silicon monochloride cation

sicl+

357

nitrogen fluoride

358

NF^-

nitrogen monofluorine anion

nf-

359

NF⁺

nitrogen monofluoirde cation

nf+

360

NCl^-

nitrogen monochloride anion

ncl-

361

NCl⁺

nitrogen monochloride cation

ncl+

362

phosphorus monofluoride

363

PF^-

phosphorus monofluoride anion

pf-

364

PF⁺

phosphorus monofluoride cation

pf+

365

PCl

phosphorus chloride

pcl

366

PCl^-

phosphorus monochloride anion

pcl-

367

PCl⁺

phosphorus monochloride cation

pcl+

368

NBr

nitrogen monobromide

nbr

369

SbF

Antimony monofluoride

sbf

370

SbCl

Antimony monochloride

sbcl

371

FO^-

flourine oxide anion

fo-

372

FO⁺

fluorine monoxide cation

fo+

373

ClO^-

chlorine monoxide anion

clo-

374

SF^-

sulfur monofluoride anion

sf-

375

SCl^-

sulfur monochloride anion

scl-

376

BrO^-

Bromine monoxide anion

bro-

377

Iodine monoxide

378

ClF^-

clorine monofluoride anion

clf-

379

BrF^-

bromine fluoride anion

brf-

380

BrF⁺

bromine fluoride cation

brf+

381

BrCl^-

bromine chloride anion

brcl-

382

BrCl⁺

bromine chloride cation

brcl+

383

Iodine monofluoride

384

ICl

Iodine monochloride

icl

385

IBr

Iodine monobromide

ibr

386

I₂

Iodine diatomic

387

I₂⁺

Iodine diatomic cation

i2+

388

HCCl

Chloromethylene

hccl

389

CHBr

bromomethylene

chbr

390

DOCl

Hypochlorous acid-d

docl

391

HOBr⁺

Hypobromous acid cation

hobr+

392

HOI

Hypoiodous acid

hoi

393

FHF

Hydrogen difluoride

fhf

394

FHF^-

Hydrogen difluoride anion

fhf-

395

NH₂F

monofluoroamine

nh2f

396

H₂F₂

Hydrogen fluoride dimer

h2f2

397

CD₃F

methylfluoride-d3

cd3f

398

CD₃Cl

methyl chloride d3

cd3cl

399

CH₃I

methyl iodide

ch3i

400

SiH₃I

Silyl Iodide

sih3i

401

Ne₂

Neon diatomic

ne2

402

C₃⁺

carbon trimer cation

c3+

403

C₃H₃

Propargyl radical

propargyl

404

C₃H₃^-

Propargyl anion

c3h3-

405

C₃H₃⁺

cyclopropenyl cation

cpr+

406

C₃H₃⁺

Propargyl cation

c3h3+

407

C₃H₅⁺

Allyl cation

allyl+

408

CH₃CHCH

1-propenyl radical

ch3chch

409

Zn(CH₃)₂

dimethyl zinc

dmz

410

SiH₂(CH₃)₂

dimethylsilane

dms

411

CuCN

Copper cyanide

cucn

412

N₃^-

azide anion

n3-

413

HCNN

diazomethyl radical

hcnn

414

CH₂N₂

diazirine

ch2n2

415

CH₂NN

diazomethane

ch2nn

416

CH₃CN⁺

Acetonitrile cation

ch3cn+

417

CH₃NC

methyl isocyanide

ch3nc

418

CH₃CHN

methylmethaniminyl radical

ch3chn

419

NHCHNH₂

aminomethanimine

cn2h4

420

C₂H₅N

Aziridine

c2h5n

421

CH₂CHNH₂

aminoethene

422

CH₂NCH₃

N-methylmethanimine

nmm

423

NH₂BHNH₂

diaminoborane

nh2bhnh2

424

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

425

CH₃NHCH₃

Dimethylamine

ch3nhch3

426

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

427

Li₂O⁺

dilithium oxide cation

li2o+

428

CNO^-

fulminate

cno-

429

NCO^-

cyanate

nco-

430

SCN

thiocyanato radical

scn

431

SCN^-

thiocyanide anion

scn-

432

BO₂

Boron dioxide

bo2

433

BO₂^-

Boron dioxide anion

bo2-

434

BO₂⁺

Boron dioxide cation

bo2+

435

N₂O⁺

Nitrous oxide cation

n2o+

436

NNS

Nitrogen sulfide

nns

437

PPO

Phosphorus oxide phosphide

ppo

438

CO₂^-

Carbon dioxide anion

co2-

439

CO₂⁺

Carbon dioxide cation

co2+

440

OCS⁺

Carbonyl sulfide cation

cos+

441

SiO₂

silicon dioxide

sio2

442

CS₂^-

Carbon disulfide anion

cs2-

443

CS₂⁺

Carbon disulfide cation

cs2+

444

GeS₂

Germanium disulfide

ges2

445

SCTe

Carbon sulfide Telluride

scte

446

NO₂^-

Nitrogen dioxide anion

no2-

447

PO₂

Phosphorus dioxide

po2

448

PO₂^-

Phosphorus dioxide anion

po2-

449

PO₂⁺

Phosphorus dioxide cation

po2+

450

AsO₂

Aresenic dioxide

aso2

451

O₃^-

Ozone anion

o3-

452

O₃⁺

Ozone cation

o3+

453

SO₂^-

Sulfur dioxide anion

so2-

454

SO₂⁺

Sulfur dioxide cation

so2+

455

S₃^-

Sulfur trimer anion

s3-

456

TeO₂

Tellurium Dioxide

teo2

457

CS₂H⁺

Carbon disulfide, protonated

cs2h+

458

HNCO

Isocyanic acid

hnco

459

HOCN

cyanic acid

hocn

460

HCO₂^-

formate anion

hco2-

461

HNNO

nitrosoazane

hnno

462

HCOO

formate neutral radical

hcoo

463

HOCO⁺

Hydrocarboxyl cation

hoco+

464

HNO₂

Nitrous acid

hno2

465

HNO₂⁺

nitrous acid cation

hno2+

466

CH₂CO⁺

Ketene cation

ch2co+

467

HCCOH

ethynol

hccoh

468

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

469

CH₂O₂

Dioxirane

diox

470

H₂O₃

Hydrogen trioxide

h2o3

471

NaOCH₃

Sodium methoxide

naoch3

472

CH₂CHO

Vinyloxy radical

ch2cho

473

CH₃CO

Acetyl radical

ch3co

474

CH₃CO^-

Acetyl anion

ch3co-

475

CH₃CO⁺

acetyl cation

ch3co+

476

CHONH₂

formamide

477

CH₂OOH

CH2OOH radical

ch2ooh

478

CH₃OO

methylperoxy radical

ch3oo

479

CH₃OO^-

methylperoxy anion

ch3oo-

480

CH₃OO⁺

methylperoxy cation

ch3oo+

481

CH₂CHOH

ethenol

ch2choh

482

H₂CONH₂⁺

protonated formamide

h2conh2+

483

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

484

CH₂(OH)₂

methanediol

ch2o2h2

485

CH₃OOH

Methyl peroxide

ch3ooh

486

H₂OH₂CO

water formaldehyde dimer

h2oh2co

487

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

488

CH₃CH₂O

Ethoxy radical

ethoxy

489

CH₃OCH₂

methoxymethyl radical

ch3och2

490

CH₃OHH₂O

methanol water dimer

ch3ohh2o

491

H₂OCH₃OH

water methanol dimer

h2och3oh

492

ZnF₂

Zinc difluoride

znf2

493

FCN

Cyanogen fluoride

fcn

494

ClCN

chlorocyanogen

clcn

495

ICN

Cyanogen iodide

icn

496

BeF₂

Beryllium fluoride

bef2

497

MgF₂

Magnesium fluoride

mgf2

498

BeCl₂

Beryllium chloride

becl2

499

MgCl₂

Magnesium dichloride

mgcl2

500

CaCl₂

Calcium Chloride

cacl2

501

ZnCl₂

Zinc dichloride

zncl2

502

CaF₂

Calcium difluoride

caf2

503

BrNO

Nitrosyl bromide

brno

504

INO

Nitrosyl iodide

ino

505

CF₂^-

Difluoromethylene anion

cf2-

506

CF₂⁺

Difluoromethylene cation

cf2+

507

CCl₂

dichloromethylene

ccl2

508

CCl₂^-

dichloromethylene anion

ccl2-

509

CCl₂⁺

dichloromethylene cation

ccl2+

510

SiCl₂

Dichlorosilylene

sicl2

511

GeF₂

Germanium difluoride

gef2

512

FOO

Dioxygen monofluoride radical

foo

513

ClOO

chloroperoxy radical

cloo

514

ClOO⁺

chloroperoxy cation

cloo+

515

OClO⁺

Chlorine dioxide cation

oclo+

516

ClS₂

Sulfur chloride

cls2

517

NF₂

Difluoroamino radical

nf2

518

NF₂⁺

Difluoroamino cation

nf2+

519

F₂O

Difluorine monoxide

f2o

520

SF₂^-

sulfur difluoride anion

sf2-

521

SF₂⁺

sulfur difluoride cation

sf2+

522

Cl₂O

Dichlorine monoxide

cl2o

523

BrOCl

Bromine hypochlorite

brocl

524

BrOBr

Bromine oxide

brobr

525

F₃^-

trifluoride anion

f3-

526

Cl₃^-

trichloride anion

cl3-

527

I₃^-

triiodide

i3-

528

HCCF⁺

fluoroacetylene cation

hccf+

529

HFCO

formyl fluoride

hfco

530

COHCl

Formyl chloride

cohcl

531

COHBr

Formyl bromide

cohbr

532

BHF₂

Difluoroborane

bhf2

533

BHCl₂

Borane, dichloro-

bhcl2

534

HOClO

Chlorous acid

hoclo

535

CH₂FCl

fluorochloromethane

ch2fcl

536

CH₂FI

fluoroiodomethane

ch2fi

537

CH₂ClI

chloroiodomethane

ch2cli

538

CH₂BrI

bromoiodomethane

ch2bri

539

CH₂I₂

Diiodomethane

ch2i2

540

CH₂CHF⁺

fluoroethene cation

ch2chf+

541

C₂H₃Cl

Ethene, chloro-

ch2chcl

542

C₂H₃Br

vinyl bromide

c2h3br

543

C₂H₃I

Vinyl iodide

c2h3i

544

CH₃OCl

methyl hypochlorite

ch3ocl

545

C₂H₅F

fluoroethane

c2h5f

546

CH₃CH₂Cl

Ethyl chloride

c2h5cl

547

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

548

C₂H₅I

Ethyl iodide

c2h5i

549

KrF₂

Krypton difluoride

krf2

550

XeF₂

Xenon difluoride

xef2

551

C₄⁺

Carbon tetramer cation

c4+

552

C₂H₃CCH

1-Buten-3-yne

c2h3cch

553

C₄H₄

cyclobutadiene

cbd

554

H₂CCCCH₂

Butatriene

h2cccch2

555

C₄H₆

Cyclobutene

c822355

556

C₄H₆

Methylenecyclopropane

c6142730

557

CH₂CCHCH₃

1,2-Butadiene

butad12

558

CH₂CHCHCH₂

1,3-Butadiene

c106990

559

CH₃CCCH₃

2-Butyne

c503173

560

CH₃CHCHCH₂

methylallyl radical

c4h7

561

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

562

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

563

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

564

B(CH₃)₃

trimethylborane

bme3

565

Al(CH₃)₃

trimethyl aluminum

tma

566

C(CH₃)₃

Tert-butyl radical

tbutyl

567

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

568

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

569

CH₃CH(CH₃)CH₃

Isobutane

isobutane

570

SiH(CH₃)₃

trimethylsilane

trimsi

571

C₂N₂⁺

Cyanogen cation

c2n2+

572

P₄

Phosphorus tetramer

573

HCCCN

Cyanoacetylene

hcccn

574

C₃H₃N

acrylonitrile

ch2chcn

575

CH₅N₃

Guanidine

guanidine

576

CH₆N₃⁺

guanidinium

ch6n3+

577

C₃H₇N

Cyclopropylamine

cpram

578

C₃H₇N

Azetidine

azet

579

C₂H₈N₂

Ethylenediamine

ethdiam

580

CH₃NHNHCH₃

dimethyl hydrazine

dmh

581

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

582

N(CH₃)₃

Trimethylamine

trimeam

583

As(CH₃)₃

trimethyl arsine

tmas

584

Li₂O₂

dilithium dioxide

li2o2

585

B₂O₂

Diboron dioxide

b2o2

586

CO₃^--

carbonate

co3--

587

NO₃

Nitrogen trioxide

no3

588

NO₃⁺

nitrogen trioxide cation

no3+

589

SO₃^-

Sulfur trioxide anion

so3-

590

SO₃⁺

Sulfur trioxide cation

so3+

591

SeO₃

selenium trioxide

seo3

592

TeO₃

Tellurium trioxide

teo3

593

HCO₃^-

bicarbonate anion

hco3-

594

HSO₃

Hydroxysulfonyl radical

hso3

595

C₂H₂CO

cyclopropenone

c2h2co

596

HCCCHO

2-propynal

hcccho

597

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

598

H₂CO₃

Carbonic acid

h2co3

599

H₂CS₃

thiocarbonic acid

h2cs3

600

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

601

CH₃COO^-

acetate anion

ch3coo-

602

CH₃ONO

Methyl nitrite

ch3ono

603

H₃BO₃

Boric acid

h3bo3

604

H₃CO₃⁺

carbonic acid, protonated

h3co3+

605

C₃H₄O

2-Propyn-1-ol

c107197

606

C₃H₄O

allenol

c9000071

607

C₃H₄O

Cyclopropanone

cpone

608

C₃H₄O

Methylketene

c6004440

609

NH₂CONH₂⁺

Urea cation

urea+

610

NH₂CSNH₂

Thiourea

thiourea

611

C₂H₄O₂

1,3-dioxetane

c2h4o2

612

CH₃COOH

Acetic acid

ch3cooh

613

CH₃OCHO

methyl formate

ch3ocho

614

CHOCH₂OH

hydroxy acetaldehyde

haa

615

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

616

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

617

HCOOHH₂O

Formic acid water dimer

hcoohh2o

618

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

619

CH₃CONH₂

Acetamide

acetamide

620

C₂H₅OO

ethylperoxy radical

c2h5oo

621

C₃H₆O

Propylene oxide

prox

622

CH₃COCH₃^-

acetone anion

ch3coch3-

623

C₃H₆S

Thietane

thietane

624

C₃H₆S

Thiirane, methyl-

methiirane

625

CH₃CSCH₃

Thioacetone

ch3csch3

626

C₂H₆O₂

1,2-Ethanediol

ethdiol

627

CH₃OOCH₃

dimethylperoxide

dmp

628

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

629

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

630

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

631

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

632

C₃H₇SH

1-Propanethiol

prsh

633

CH₃CHSHCH₃

2-Propanethiol

isoprsh

634

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

635

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

636

Na₂F₂

Sodium Fluoride Dimer

na2f2

637

Na₂Cl₂

Disodium dichloride

na2cl2

638

C₂F₂

difluoroacetylene

c2f2

639

C₂Cl₂

dichloroacetylene

c2cl2

640

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

641

ClNO₂

Nitryl chloride

clno2

642

BrONO

Bromine nitrite

brono

643

N₂F₂

(Z)-Difluorodiazene

n2f2_z

644

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

645

COFCl

Carbonic chloride fluoride

cofcl

646

CCl₂O

Phosgene

cl2co

647

Cl₂CS

Thiophosgene

cl2cs

648

COBr₂

Carbonic dibromide

cobr2

649

BF₃

Borane, trifluoro-

bf3

650

BF₃^-

Borane, trifluoro- anion

bf3-

651

AlF₃

Aluminum trifluoride

alf3

652

AlF₂Cl

Aluminum chloride difluoride

alclf2

653

AlFCl₂

Aluminum dichloride fluoride

alcl2f

654

AlCl₃

Aluminum trichloride

alcl3

655

BBr₃

Boron tribromide

bbr3

656

AlBr₃

Aluminum Bromide

albr3

657

ClO₃

Chlorine trioxide

clo3

658

ClO₃^-

chlorate anion

clo3-

659

BrO₃^-

Bromate anion

bro3-

660

CF₃

Trifluoromethyl radical

cf3

661

CCl₃

Trichloromethyl radical

ccl3

662

CCl₃^-

Trichloromethyl anion

ccl3-

663

CCl₃⁺

Trichloromethyl cation

ccl3+

664

SiCl₃

trichlorosilyl radical

sicl3

665

SiCl₃⁺

trichlorosilyl cation

sicl3+

666

FOOF

Perfluoroperoxide

foof

667

F₂SO

Thionyl Fluoride

f2so

668

FSSF

Difluorodisulfane

fssf

669

S₂F₂

Thio-thionyl fluoride

s2f2

670

SOCl₂

thionyl chloride

socl2

671

SeOCl₂

selenium oxychloride

seocl2

672

NF₃^-

Nitrogen trifluoride anion

nf3-

673

NF₃⁺

Nitrogen trifluoride cation

nf3+

674

PF₃

Phosphorus trifluoride

pf3

675

AsF₃

Arsenic trifluoride

asf3

676

PCl₃

Phosphorus trichloride

pcl3

677

SbF₃

Antimony Trifluoride

sbf3

678

SbCl₃

Antimony Trichloride

sbcl3

679

PBr₃

Phosphorus tribromide

pbr3

680

AsBr₃

Arsenic tribromide

asbr3

681

NI₃

Nitrogen triiodide

ni3

682

PI₃

Phosphorus triiodide

pi3

683

ClSSCl

Disulfur dichloride

s2cl2

684

SF₃

Sulfur trifluoride

sf3

685

BrF₃

Bromine trifluoride

brf3

686

IF₃

iodone trifluoride

if3

687

CHF₂Cl

difluorochloromethane

chf2cl

688

CHFCl₂

fluorodichloromethane

chfcl2

689

CDCl₃

trichloromethane-d

cdcl3

690

SiHCl₃

Trichlorosilane

sihcl3

691

CHF₂I

difluoroiodomethane

chf2i

692

CHFClI

fluorochloroiodomethane

chfcli

693

CHCl₂I

dichloroiodomethane

chcl2i

694

CHClBr₂

Methane, dibromochloro-

chclbr2

695

CHBr₃

bromoform

chbr3

696

CHI₃

Iodoform

chi3

697

C₂H₂F₂

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

c2h2f2e

698

C₂H₂F₂

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

c2h2f2z

699

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

700

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

701

CHClCHCl

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

chclchcle

702

CHClCHCl

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

chclchclz

703

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

704

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

705

CH₃COF

Acetyl fluoride

ch3cof

706

CH₂ClCHO

chloroacetaldehyde

ch2clcho

707

CH₃COCl

Acetyl Chloride

ch3cocl

708

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

709

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

710

CH₂CFCH₃

2-fluoropropene

2fpro

711

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

712

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

713

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

714

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

715

CH₃CH₂CH₂Br

n-propyl bromide

prbr

716

CH₃CHBrCH₃

i-propyl bromide

iprbr

717

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

718

C₅H₅

cyclopentadienyl radical

c5h5

719

C₅H₅^-

cylopentadienyl anion

c5h5-

720

C₅H₆

1,3-Cyclopentadiene

c542927

721

C₅H₆

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

c78808

722

C₅H₆

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

c2004695

723

C₅H₆

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

c1574409

724

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

725

C₅H₆

Cyclopropylacetylene

c6746947

726

C₅H₇

1,3-pentadienyl radical

pdyl

727

C₅H₇

cyclopentenyl radical

cpyl

728

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

729

C₅H₈

1,2-Pentadiene

c591957

730

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

731

C₅H₈

1,3-Pentadiene, (E)-

c2004708

732

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

733

C₅H₈

1,4-Pentadiene

c591935

734

C₅H₈

1-pentyne

a1pentyne

735

C₅H₈

2,3-Pentadiene

c591968

736

C₅H₈

Cyclobutane, methylene-

c1120565

737

C₅H₈

Cyclopentene

c142290

738

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

739

C₅H₁₀

1-Butene, 2-methyl-

c563462

740

C₅H₁₀

2-Butene, 2-methyl-

c513359

741

C₅H₁₀

2-Pentene, (E)-

c646048

742

C₅H₁₀

2-Pentene, (Z)-

c627203

743

C₅H₁₀

Cyclopentane

c287923

744

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

745

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

746

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

747

C₅H₁₂

Butane, 2-methyl-

buta2

748

C₅H₁₂

Pentane

pentane

749

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

750

Si(CH₃)₄

tetramethylsilane

tms

751

N₂O₃

Dinitrogen trioxide

n2o3

752

C₃H₂N₂

Malononitrile

c3h2n2

753

C₂H₃N₃

1H-1,2,4-Triazole

c288880

754

C₃H₄N₂

1H-Pyrazole

1hpyraz

755

C₄H₅N

(E)-2-Butenenitrile

c627269

756

C₄H₅N

(Z)-2-Butenenitrile

c1190767

757

C₄H₅N

2H-pyrrole

pyrrole2

758

C₄H₅N

3H-pyrrole

pyrrole3

759

C₄H₅N

Cyclopropanecarbonitrile

c5500210

760

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

761

C₃H₆N₂

3-Aminopropionitrile

c151188

762

C₅H₈

Bicyclo[2.1.0]pentane

c185944

763

C₅H₈

Spiropentane

c157404

764

C₄H₉N

Cyclobutylamine

cbam

765

C₄H₉N

Pyrrolidine

pyrrolidine

766

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

767

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

768

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

769

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

770

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

771

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

772

C₃O₂⁺

Carbon suboxide cation

c3o2+

773

CaCO₃

Calcium Carbonate

caco3

774

PO₄^---

phosphate

po4---

775

SO₄^--

sulfate

so4--

776

HOONO₂

peroxy nitric acid

hoono2

777

HSO₄^-

bisulfate anion

hso4-

778

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

779

C₃H₂O₂

Propiolic acid

c3h2o2

780

CHOCOOH

oxo acetic acid

oaa

781

H₂SO₄

Sulfuric acid

h2so4

782

H₂SeO₄

Selenic acid

h2seo4

783

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

784

CH₃NO₃

Methyl nitrate

ch3no3

785

H₃PO₄

Phosphoric Acid

h3po4

786

C₄H₄O⁺

Furan cation

furan+

787

C₄H₄S

Thiophene

furans

788

C₃H₄O₂

β–Propiolactone

beta

789

C₃H₄O₂

2-Propenoic acid

propenoic2

790

C₃H₄O₂

Methyl glyoxal

megly

791

C₃H₄O₂

propanedial

792

C₃H₄O₂

propenalol

793

HOCHCCHOH

allenediol

aldiol

794

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

795

C₂H₄O₃

trioxolane124

triox

796

HOCH₂COOH

Hydroxyacetic acid

hac

797

CH₂CHCONH₂

Acrylamide

c79061

798

CH₅N₃S

Hydrazinecarbothioamide

c79196

799

H₂NCH₂COOH

Glycine

glycine

800

C₄H₆O

cis-2-butenal

butenal2c

801

C₄H₆O

Cyclobutanone

cbutone

802

C₄H₆O

Furan, 2,3-dihydro-

furan23h

803

C₄H₆O

Furan, 2,5-dihydro-

furan25h

804

CH₂CHOCHCH₂

Vinyl ether

vinylether

805

CHOCHCHCH₃

2-Butenal

butenal2

806

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

807

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

808

C₂H₆N₂O

Urea, methyl-

c598505

809

C₃H₆O₂

1,3-Dioxolane

dioxolane

810

CH₃CH₂COOH

Propanoic Acid

propanoic

811

CH₃COOCH₃

methyl acetate

aame

812

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

813

C₃H₇NO

dimethylformamide

dmf

814

C₃H₇NO

Propanamide

propanam

815

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

816

C₄H₈O

Cyclobutanol

c2919235

817

C₄H₈O

Furan, tetrahydro-

thf

818

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

819

CH₃COCH₂CH₃

2-Butanone

buta2one

820

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

821

CHOCH₂CH₂CH₃

Butanal

butanal

822

C₃H₈O₂

1,3-Propanediol

c504632

823

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

824

C₃H₈O₂

Methane, dimethoxy-

c109875

825

C₃H₈O₂

Propylene glycol

c57556

826

C₃H₈S₂

1,3-Propanedithiol

c109808

827

C₄H₁₀O

1-Butanol

butanol1

828

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

829

C₄H₁₀O

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

butanol2

830

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

831

C₄H₁₀O

Propane, 2-methoxy-

c598538

832

C₄H₁₀O⁺

1-Butanol cation

butanol1+

833

C₂H₅SC₂H₅

Diethyl sulfide

etset

834

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

835

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

836

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

837

FNO₃

Fluorine nitrate

fno3

838

ClONO₂

Chlorine nitrate

clono2

839

TiCl₄

Titanium tetrachloride

ticl4

840

ClO₄^-

perchlorate anion

clo4-

841

BF₄^-

tetrafluoroboron anion

bf4-

842

ClFO₃

Perchloryl fluoride

clfo3

843

SO₂F₂

Sulfuryl fluoride

so2f2

844

SO₂Cl₂

Sulfuryl chloride

so2cl2

845

F₃NO

Nitrogen trifluoride oxide

f3no

846

F₃PO

Phosphoryl fluoride

pf3o

847

Cl₃PO

Phosphoryl chloride

pcl3o

848

CF₄

Carbon tetrafluoride

cf4

849

SiF₄

Silicon tetrafluoride

sif4

850

CFCl₃

Trichloromonofluoromethane

cfcl3

851

CCl₄⁺

Carbon tetrachloride cation

ccl4+

852

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

853

SiCl₄

Silane, tetrachloro-

sicl4

854

CF₃I

trifluoroiodomethane

cf3i

855

CBrCl₃

Methane, bromotrichloro-

cbrcl3

856

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

857

GeCl₄

Germanium Tetrachloride

gecl4

858

CCl₃I

trichloroiodomethane

ccl3i

859

CFClBrI

fluorochlorobromoiodomethane

cfclbri

860

CF₂I₂

difluorodiiodomethane

cf2i2

861

CCl₂I₂

dichlorodiiodomethane

ccl2i2

862

CBr₃I

tribromoiododmethane

cbr3i

863

CI₄

tetraiodomethane

ci4

864

SiI₄

silicon tetraiodide

sii4

865

C₂HF₃

Trifluoroethylene

c2hf3

866

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

867

CHClCCl₂

Trichloroethylene

chclccl2

868

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

869

HClO₄

perchloric acid

hclo4

870

HSO₃F

Fluorosulfonic acid

hso3f

871

CF₃OH

trifluoromethanol

cf3oh

872

CHClCCHCl

1,3-dichloroallene

chclcchcl

873

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

874

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

875

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

876

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

877

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

878

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

879

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

880

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

881

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

882

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

883

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

884

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

885

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

886

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

887

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

888

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

889

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

890

CH₃CClCHCH₃

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

bute2cl2e

891

CH₃CClCHCH₃

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

bute2cl2z

892

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

893

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

894

C₄H₉F

1-fluorobutane

butaf1

895

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

896

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

897

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

898

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

899

XeF₄

Xenon tetrafluoride

xef4

900

C₆H₄

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

c6h4e

901

C₆H₄

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

c6h4z

902

C₆H₄

Benzyne

benzyne

903

C₆H₅

phenyl

904

C₆H₅^-

phenyl anion

phenyl-

905

C₆H₆

2,4-Hexadiyne

hexadiyne

906

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

907

C₆H₆⁺

Benzene cation

c6h6+

908

C₆H₈

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

c821078

909

C₆H₈

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

hexatri135

910

C₆H₈

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

hetr234c

911

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

912

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

913

C₆H₈

3-Methylenecyclopentene

c930267

914

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

915

C₆H₈

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

c30830207

916

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

917

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

918

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

919

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

920

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

921

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

922

C₆H₁₀

1-Hexyne

hexyne1

923

C₆H₁₀

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

hexdi24ee

924

C₆H₁₀

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

hexdi24ez

925

C₆H₁₀

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

hexdi24zz

926

C₆H₁₀

2-Hexyne

c764352

927

C₆H₁₀

cyclohexene

928

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

929

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

930

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

931

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

932

C₆H₁₂

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

dmcb12t

933

C₆H₁₂

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

dmcb13t

934

C₆H₁₂

(E)-2-Hexene

e2hexene

935

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

936

C₆H₁₂

(E)-hex-3-ene

e3hexene

937

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

938

C₆H₁₂

(Z)-hex-2-ene

z2hexene

939

C₆H₁₂

(Z)-hex-3-ene

z3hexene

940

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

941

C₆H₁₂

3-methylenepentane

c760214

942

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

943

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

944

C₆H₁₂

Cyclohexane

cyclohexane

945

C₆H₁₂

Cyclopentane, methyl-

c96377

946

C₆H₁₂

Ethylcyclobutane

c4806615

947

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

948

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

949

C₆H₁₄

Hexane

hexane

950

C₆H₁₄

Pentane, 2-methyl-

penta2

951

C₆H₁₄

Pentane, 3-methyl-

penta3

952

C₄N₂

2-Butynedinitrile

c4n2

953

C₂H₂N₄

sym-tetrazine

ttz

954

C₃H₃N₃

1,3,5-Triazine

triazine135

955

CH₃N₅

5-Aminotetrazole

c4418615

956

C₄H₄N₂

1,3-Diazine

diazine13

957

C₄H₄N₂

Pyrazine

pyrazine

958

C₄H₄N₂

Pyridazine

pyridazine

959

C₄H₄N₂

Succinonitrile

c110612

960

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

961

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

962

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

963

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

964

C₅H₅N

E-2,4-pentadienenitrile

bdcn

965

C₅H₅N

Pyridine

pyridine

966

B₃N₃H₆

borazine

967

C₆H₆

Fulvene

fulvene

968

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

969

C₅H₇N

(E)-2-Pentenenitrile

c26294984

970

C₅H₇N

(E)-3-Pentenenitrile

c16529661

971

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

972

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

973

C₅H₇N

Cyclobutanecarbonitrile

c4426113

974

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

975

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

976

C₅H₉N

Pentanenitrile

c110598

977

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

978

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

979

C₅H₁₁N

Cyclopentanamine

cypentam

980

C₅H₁₁N

Piperidine

piper

981

C₄H₁₂N₂

1,2-Butanediamine

c4426486

982

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

983

Li₂CO₃

Lithium Carbonate

li2co3

984

Na₂CO₃

Sodium Carbonate

na2co3

985

C₂O₄^--

oxalate anion

c2o4

986

C₂H₃NO₃

Oxamic acid

oxamic

987

C₄H₄O₂

2(5H)-Furanone

furanone

988

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

989

C₂H₄N₂O₂

Oxalamide

oxalamide

990

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

991

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

992

C₄H₅NO

3-Methylisoxazole

isox3m

993

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

994

C₄H₅NS

4-Methylthiazole

c693958

995

C₅H₆O

2-methylfuran

furan2m

996

C₅H₆O

3-Methylfuran

furan3m

997

C₅H₆S

Thiophene, 2-methyl-

c554143

998

C₅H₆S

Thiophene, 3-methyl-

c616444

999

C₄H₆O₂

2,3-Butanedione

c431038

1000

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1001

C₄H₆O₂

Crotonic Acid

crot

1002

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1003

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1004

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1005

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1006

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1007

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1008

C₄H₆OS

Vinyl sulfoxide

c1115157

1009

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1010

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1011

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1012

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1013

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1014

C₄H₇NO

2-Pyrrolidinone

c616455

1015

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1016

C₄H₇NO

Methacrylamide

c79390

1017

C₄H₇NO

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

c1120645

1018

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1019

C₃H₇ONO

Propyl nitrite

prono

1020

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1021

CH₃CH(NH₂)COOH

Alanine

alanine

1022

CH₃NHCH₂COOH

Sarcosine

sarcosine

1023

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1024

NH₂COOC₂H₅

Urethane

urethane

1025

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1026

C₅H₈O

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

c1487156

1027

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1028

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1029

C₄H₈O₂

1,3-Dioxane

dioxan13

1030

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1031

C₄H₈O₂

1,4-Dioxane

dioxan14

1032

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1033

C₄H₈OS

s-Ethyl thioacetate

c625605

1034

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1035

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1036

C₄H₉NO

Butanamide

c541355

1037

C₄H₉NO

Propanamide, 2-methyl-

c563837

1038

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1039

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1040

C₅H₁₀O

2-Pentanone

mpk

1041

C₅H₁₀O

Cyclopentanol

c96413

1042

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1043

C₅H₁₀O

Pentanal

pal

1044

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1045

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1046

C₅H₁₀S

Cyclopentanethiol

c1679078

1047

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1048

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1049

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1050

C₄H₁₀O₂

1,3-Butanediol

budiol13

1051

C₄H₁₀O₂

1,4-Butanediol

budiol14

1052

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1053

C₄H₁₀OS

Diethyl sulfoxide

c70291

1054

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1055

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1056

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1057

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1058

C₅H₁₂O

1-Pentanol

pentanol1

1059

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1060

C₅H₁₂O

2-Pentanol

peol2

1061

C₅H₁₂O

3-Pentanol

pentan3ol

1062

C₅H₁₂O

Butane, 1-methoxy-

meobu

1063

C₅H₁₂O

Propane, 1-ethoxy-

proet

1064

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1065

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1066

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1067

C₅H₁₂S

1-Pentanethiol

c110667

1068

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1069

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1070

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1071

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1072

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1073

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1074

C₅H₁₂S

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

c6163640

1075

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1076

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1077

B₂F₄

Diboron tetrafluoride

b2f4

1078

C₂F₄

Tetrafluoroethylene

c2f4

1079

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1080

C₂FCl₃

fluorotrichloroethene

c2fcl3

1081

C₂Cl₄

Tetrachloroethylene

c2cl4

1082

AsF₅

Arsenic pentafluoride

asf5

1083

PCl₅

Phosphorus pentachloride

pcl5

1084

SF₅

Sulfur pentafluoride

sf5

1085

SbCl₅

Antimony pentachloride

sbcl5

1086

BrF₅

bromine pentafluoride

brf5

1087

ClF₅

chlorinepentafluoride

clf5

1088

IF₅

pentafluoroiodine

if5

1089

CF₃CHO

trifluoroacetaldehyde

cf3cho

1090

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1091

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1092

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1093

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1094

CF₃COOH

trifluoroacetic acid

cf3cooh

1095

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1096

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1097

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1098

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1099

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1100

C₄H₈Cl₂

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

c2211678

1101

C₄H₈Cl₂

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

c4028562

1102

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1103

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1104

C₆H₅CH₂

benzyl radical

benzyl

1105

C₆H₅CH₃

toluene

1106

C₇H₈

cycloheptatriene

cht

1107

C₇H₈

Norbornadiene

norbor

1108

C₇H₈

Quadricyclane

qucy

1109

C₇H₁₂

Norbornane

nor

1110

C₇H₁₄

cycloheptane

c7h14

1111

C₇H₁₆

2-methylhexane

2mhex

1112

C₇H₁₆

3-methylhexane

hex3m

1113

C₇H₁₆

heptane

1114

C₆H₇N

2-Methylpyridine

1115

C₆H₅NH₂

aniline

1116

C₆H₁₃N

2-Methylpiperidine

pip2m

1117

C₆H₁₃N

cyclohexanamine

cham

1118

C₆H₁₅N

triethylamine

tea

1119

N₂O₅

Dinitrogen pentoxide

n2o5

1120

C₄H₂O₃

Maleic Anhydride

malan

1121

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1122

C₆H₅O

phenoxy radical

phenoxy

1123

C₅H₅NO

2(1H)-Pyridinone

c72762006

1124

C₅H₅NO

2(3H)-Pyridinone

c9000048

1125

C₅H₅NO

2(5H)-Pyridinone

c9000037

1126

C₅H₅NO

2-Pyridinol

c109104

1127

C₅H₅NO

3(2H)-Pyridinone

c9000004

1128

C₅H₅NO

3(4H)-Pyridinone

c9000026

1129

C₅H₅NO

3(6H)-Pyridinone

c9000015

1130

C₅H₅NO

3-Pyridinol

c109002

1131

C₅H₅NO

4(1H)-Pryidinone

c9000060

1132

C₅H₅NO

4(3H)-Pryidinone

c9000059

1133

C₅H₅NO

4-Pyridinol

c626642

1134

C₆H₅OH

phenol

1135

C₆H₆O

2,4-Cyclohexadienone

c24599573

1136

C₆H₅SH

Benzenethiol

phsh

1137

C₄H₈O₂S

Sulfolane

sulfolane

1138

CH(C₂H₃)₃

trivinyl methane

tvm

1139

C₆H₁₀O

cyclohexanone

chexo

1140

C₆H₁₂O

hexanal

c6h12o

1141

C₃H₇OC₃H₇

di-n-propyl ether

propr

1142

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1143

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1144

CF₃CHCl₂

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

cf3chcl2

1145

CHCl₂CClF₂

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

chcl2cclf2

1146

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1147

C₆H₅F

Fluorobenzene

bzf

1148

C₆H₅Cl

chlorobenzene

bzcl

1149

C₆H₅Br

bromobenzene

bzbr

1150

C₈H₆

Calicene

calicene

1151

C₆H₅CCH

phenylacetylene

phac

1152

C₈H₆

benzocyclobutadiene

bcbd

1153

C₈H₆

Pentalene

pentalene

1154

C₆H₅CHCH₂

Styrene

styrene

1155

C₈H₈

cyclooctatetraene

cot

1156

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1157

CH₃C₆H₄CH₃

meta-xylene

mxylene

1158

CH₃C₆H₄CH₃

paraxylene

pxylene

1159

C₈H₁₆

cyclooctane

cyclooct

1160

C₈H₁₈

Octane

c8h18

1161

C₆H₅CN

phenyl cyanide

phcn

1162

C₄O₄^--

squarate dianion

c4o4--

1163

S₈

Octasulfur

1164

C₆H₄O₂

parabenzoquinone

pbq

1165

C₄H₄N₂O₂

Uracil

uracil

1166

C₆H₅OCH₃

Anisole

anisole

1167

C₆H₁₂O₂

Methyl pivalate

c598981

1168

C₆H₁₂O₂

Hexanoic acid

hexa

1169

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1170

CF₂ClCF₂Cl

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

cf2clcf2cl

1171

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1172

CF₂ClCFCl₂

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

cf2clcfcl2

1173

CF₃CCl₃

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

cf3ccl3

1174

C₂F₆

hexafluoroethane

c2f6

1175

IF₇

Iodine heptafluoride

if7

1176

C₆H₄F₂

metadifluorobenzene

mdfb

1177

C₆H₄F₂

orthodifluorobenzene

odfb

1178

C₉H₈

Indene

indene

1179

C₉H₈

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

snt

1180

C₉H₁₂

n-propyl benzene

prbz

1181

C₅H₄N₄

purine

1182

C₈H₇N

Indole

indole

1183

C₆H₅NO₂

Nitrobenzene

c6h5no2

1184

C₆H₅COOH

benzoic acid

benzo

1185

CH₃COC₆H₅

acetophenone

acph

1186

C₃Cl₃N₃

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

c3cl3n3

1187

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1188

C₁₀H₁₆

adamantane

1189

C₆N₄

Tetracyanoethylene

tcne

1190

C₆N₄^-

tetracyanoethylene anion

tcne-

1191

C₄F₆

perfluorobutadiene

c4f6

1192

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1193

C₃F₈

perfluoropropane

c3f8

1194

Fe(CO)₅

Iron pentacarbonyl

ipc

1195

Fe(C₅H₅)₂

ferrocene

fecp2

1196

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1197

C₁₂H₈

Acenaphthylene

acenaph

1198

C₁₂H₁₀

biphenyl

1199

C₁₂H₁₀

Heptalene

heptalene

1200

C₆F₆

hexafluorobenzene

c6f6

1201

C₁₄H₁₀

Anthracene

anth

1202

C₁₄H₁₀

Phenanthrene

phenanthrene

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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