CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYPultrafine /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	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	K	Potassium atom	²S	K_h
18	Cu	Copper atom	²S	K_h
19	LiH	Lithium Hydride	¹Σ	C_∞v
20	LiH⁺	lithium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be⁺	Beryllium atom cation	²S	K_h
24	Mg	Magnesium atom	¹S	K_h
25	Mg⁺	Magnesium atom cation	²S	K_h
26	Ca	Calcium atom	¹S	K_h
27	Zn	Zinc atom	¹S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	MgH	magnesium monohydride	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂⁺	Beryllium dihydride cation
33	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Sc	Scandium atom	²D	K_h
41	Sc⁺	Scandium cation	³D	K_h
42	Ga	Gallium atom	²P
43	Ga^-	Gallium atom anion	³P	O_h
44	Ga⁺	Gallium atom cation	¹S
45	BH	Boron monohydride	¹Σ	C_∞v
46	BH	Boron monohydride	³Π	C_∞v
47	ScH	Scandium monohydride	¹Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH	Gallium monohydride	¹Σ	C_∞v
50	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
51	BH₃⁺	boron trihydride cation	²B₂	C_2v
52	BH₃⁺	boron trihydride cation		C_2v
53	AlH₃	aluminum trihydride	¹A₁^'	D_3h
54	AlH₃^-	aluminum trihydride anion		C_3v
55	ScH₃	Scandium trihydride	¹A₁^'	D_3h
56	ScH₃	Scandium trihydride	¹A₁	C_3v
57	BH₄	borohydride	²B₂	C_2v
58	BH₄^-	borohydride anion	¹A₁	T_d
59	C	Carbon atom	³P₀	K_h
60	C	Carbon atom	³P₁	K_h
61	C^-	Carbon atom anion	²D	K_h
62	C⁺	Carbon atom cation	²P	K_h
63	Si	Silicon atom	³P	K_h
64	Si	Silicon atom	¹S	K_h
65	Si^-	Silicon atom anion	⁴S	K_h
66	Si⁺	Silicon atom cation	²P	K_h
67	Ti	Titanium atom	³F	K_h
68	Ge	Germanium atom	³P	K_h
69	Ge^-	Germanium anion	⁴S	K_h
70	Ge⁺	Germanium cation	²P	K_h
71	CH	Methylidyne	²Π_1/2	C_∞v
72	SiH	Silylidyne	²Π	C_∞v
73	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
74	GeH	germylidene	²Π	C_∞v
75	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
76	CH₂	Methylene	³B₁	C_2v
77	CH₂	Methylene	³Σ_G	D_∞h
78	CH₂	Methylene	¹A₁	C_2v
79	CH₂^-	methylene anion	²B₁	C_2v
80	CH₂⁺	methylene cation	²A₁	C_2v
81	CH₂⁺	methylene cation	²Π	D_∞h
82	GeH₂	germylene	¹A₁	C_2v
83	CH₃	Methyl radical	²A₁	D_3h
84	CH₃^-	methyl anion	¹A₁	C_3v
85	CH₃⁺	methyl cation	¹A₁^'	D_3h
86	SiH₃	Silyl radical	²A₁	C_3v
87	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
88	GeH₃	Germyl radical	²A₁	C_3v
89	GeH₃⁺	germyl cation	¹A₁^'	D_3h
90	CH₄	Methane	¹A₁	T_d
91	CH₄^-	Methane anion	²A₁	T_d
92	SiH₂D₂	silane-d2
93	SiH₄	Silane	¹A₁	T_d
94	GeH₄	Germane	¹A₁	T_d
95	SiH₅⁺	Silane, protonated
96	N	Nitrogen atom	⁴S	K_h
97	N⁺	Nitrogen atom cation	³P	K_h
98	P	Phosphorus atom	⁴S	K_h
99	V	Vanadium atom	⁴F	K_h
100	V⁺	Vanadium atom cation	⁵D	K_h
101	As	Arsenic atomic	⁴S	K_h
102	As^-	Arsenic anion	³P	K_h
103	As⁺	Arsenic cation	³P	K_h
104	PH	phosphorus monohydride	³Σ^-	C_∞v
105	AsH	Arsenic monohydride	³Σ	C_∞v
106	NH₂	Amino radical	²B₁	C_2v
107	NH₂⁺	Amino cation	³B₁	C_2v
108	NH₂⁺	Amino cation	¹A₁	C_2v
109	NH₃	Ammonia	¹A₁	C_3v
110	NH₃^-	Ammonia anion	²A₁	C_3v
111	NH₃⁺	ammonia cation	²A₂^"	D_3h
112	PH₃	Phosphine	¹A₁	C_3v
113	PH₃⁺	Phosphine cation	²A₁	C_3v
114	AsH₃	Arsine	¹A₁	C_3v
115	AsH₃⁺	Arsine cation	²A₁	C_3v
116	AsH₄⁺	Arsonium
117	NH₄	Ammonium radical
118	NH₄⁺	ammonium cation	¹A₁	T_d
119	PH₄	Phosphoranyl radical
120	PH₄⁺	phosphonium cation
121	O	Oxygen atom	³S	K_h
122	O⁺	Oxygen atom cation	⁴S	K_h
123	S	Sulfur atom	³P	K_h
124	S	Sulfur atom
125	S^-	Sulfur atom anion	²P	K_h
126	S⁺	Sulfur atom cation	⁴S	K_h
127	Se	Selenium atom	³P	K_h
128	Se^-	Selenium atom anion	²P	K_h
129	Se⁺	Selenium atom cation	⁴S	K_h
130	OH	Hydroxyl radical	²Π	C_∞v
131	OH^-	hydroxide anion	¹Σ	C_∞v
132	OH⁺	hydoxyl cation	³Σ	C_∞v
133	HS	Mercapto radical	²Π	C_∞v
134	HS^-	mercapto anion	¹Σ	C_∞v
135	HS⁺	sulfur monohydride cation	³Σ	C_∞v
136	CrH	Chromium hydride	⁶Σ	C_∞v
137	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
138	HSe	Selenium monohydride	²Π	C_∞v
139	HSe^-	selenium monohydride anion	¹Σ	C_∞v
140	HSe⁺	selenium monohydride cation	³Σ	C_∞v
141	H₂O	Water	¹A₁	C_2v
142	H₂O^-	water anion	²A₁	C_2v
143	H₂O^-	water anion	²A^'	C_s
144	H₂O⁺	water cation	²B₁	C_2v
145	HDO	Water-d1	¹A₁	C_2v
146	H₂S	Hydrogen sulfide	¹A₁	C_2v
147	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
148	H₂Se	Hydrogen selenide	¹A₁	C_2v
149	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
150	H₃O⁺	hydronium cation	¹A₁	C_3v
151	H₃S⁺	Sulfonium cation	¹A₁	C_3v
152	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
153	F	Fluorine atom	²P	K_h
154	F^-	Fluorine atom anion	¹S	K_h
155	F⁺	Fluorine atom cation	³S	K_h
156	F⁺	Fluorine atom cation	¹D	K_h
157	Cl	Chlorine atom	²P	K_h
158	Cl^-	Chlorine atom anion	¹S	K_h
159	Cl⁺	Chlorine atom cation	³P	K_h
160	Cl⁺	Chlorine atom cation	¹D	K_h
161	Br	Bromine atom	²P	K_h
162	Br^-	Bromine atom anion	¹S	K_h
163	Br⁺	Bromine atom cation	³P	K_h
164	HF	Hydrogen fluoride	¹Σ	C_∞v
165	HF^-	hydrogen fluoride anion	²Σ	C_∞v
166	HF⁺	hydrogen fluoride cation	²Π	C_∞v
167	HCl	Hydrogen chloride	¹Σ	C_∞v
168	HCl^-	hydrogen chloride anion	²Σ	C_∞v
169	HCl⁺	hydrogen chloride cation	²Π	C_∞v
170	HBr	hydrogen bromide	¹Σ	C_∞v
171	HBr^-	hydrogen bromide anion	²Σ	C_∞v
172	HBr⁺	hydrogen bromide cation	²Π	C_∞v
173	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
174	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
175	Ne	Neon atom	¹S	K_h
176	Ne	Neon atom
177	Ne⁺	Neon atom cation	²P	K_h
178	Ar	Argon atom	¹S	K_h
179	Kr	Krypton atom	¹S	K_h
180	Kr⁺	Krypton cation	²P	K_h
181	HeLi⁺	Helium Lithium cation
182	NeH	neon hydrogen	²Σ	C_∞v
183	ArH⁺	Argon hydride cation	¹Σ	C_∞v
184	KrH⁺	Protonated Krypton	¹Σ	C_∞v
185	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
186	NaLi	lithium sodium	¹Σ	C_∞v
187	Na₂	Sodium diatomic	¹Σ_g	D_∞h
188	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
189	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
190	NaK⁺	Sodium Potassium diatomic cation		1
191	BeMg	Beryllium Magnesium	¹Σ	C_∞v
192	LiB	Lithium boride	³Π	C_∞v
193	LiAl	Lithium Aluminum
194	NaAl	Sodium aluminum	¹Σ	C_∞v
195	BeB	Beryllium monoboride	²Π	C_∞v
196	B₂	Boron diatomic	³Σ_g	D_∞h
197	B₂	Boron diatomic	¹Σ_g	D_∞h
198	B₂	Boron diatomic	⁵Σ_u	D_∞h
199	B₂⁺	Boron diatomic cation	²Π	D_∞h
200	BAl	Boron Aluminum	³Σ	C_∞v
201	BGa	Boron Gallium	³Σ	C_∞v
202	AlGa	Aluminum Gallium	³Σ	C_∞v
203	AlGa	Aluminum Gallium	¹Σ	C_∞v
204	Ga₂	Gallium diatomic	³P_iu
205	HBBH	Diborane(2)	³Σ_G	D_∞h
206	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
207	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
208	B₂H₆	Diborane	¹A_g	D_2h
209	B₂H₆⁺	Diborane cation
210	Ga₂H₆	digallane	¹A_G	D_2h
211	BeC	Beryllium Carbide	³Σ^-	C_∞v
212	BeC	Beryllium Carbide
213	CaC	Calcium monocarbide
214	AlC	Aluminum carbide	⁴Σ	C_∞v
215	BSi	Boron silicide	⁴Σ	C_∞v
216	BSi	Boron silicide	²Σ	C_∞v
217	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
218	C₂	Carbon diatomic	³Σ_g^-
219	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
220	GeC	Germanium monocarbide	¹Σ	C_∞v
221	SiGe	Silicon Germanium
222	C₂H	Ethynyl radical	²Σ	C_∞v
223	C₂H	Ethynyl radical
224	C₂H^-	Ethynyl anion	¹Σ	C_∞v
225	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
226	C₂H₂	Acetylene	¹Σ_g	D_∞h
227	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
228	C₂H₂⁺	acetylene cation
229	H₂CC^-	vinylidene anion
230	HCCH^-	acetylene anion
231	HCCH^-	acetylene anion
232	Si₂H₂	disilyne
233	Si₂H₂	disilyne
234	Si₂H₂	disilyne
235	Si₂H₂	disilyne
236	CH₃Li	methyl lithium	¹A₁	C_3v
237	CH₂BH	methyleneborane	¹A₁	C_2v
238	C₂H₃	vinyl	²A^'	C_s
239	C₂H₃^-	vinyl anion	¹A^'	C_s
240	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
241	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
242	C₂H₄	Ethylene	¹A_g	D_2h
243	C₂H₄^-	Ethylene anion	²A_g	C_2h
244	C₂H₄⁺	Ethylene cation	²B₃	D₂
245	Si₂H₄	Disilene
246	Si₂H₄	Disilene
247	Si₂H₄	Disilene
248	CH₃BH₂	methylborane	¹A^'	C_s
249	C₂H₅	Ethyl radical	²A^'	C_s
250	C₂H₆	Ethane	¹A_1g	D_3d
251	Si₂H₆	disilane	¹E_u	D_3d
252	LiN	Lithium Nitride	³Σ	C_∞v
253	LiP	Lithium monophosphide
254	LiP	Lithium monophosphide
255	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
256	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
257	MgN	Magnesium Nitride
258	MgN	Magnesium Nitride
259	BP	Boron monophosphide	³Π	C_∞v
260	BP	Boron monophosphide	¹Σ	C_∞v
261	AlP	Aluminum monophosphide	³Σ	C_∞v
262	AlP	Aluminum monophosphide	³Π	C_∞v
263	AlP	Aluminum monophosphide	¹Σ	C_∞v
264	GaP	Gallium monophosphide	³Σ	C_∞v
265	GaP	Gallium monophosphide	¹Σ	C_∞v
266	GaAs	Gallium arsenide	³Π
267	GaAs	Gallium arsenide	¹Σ
268	BN	boron nitride	³Π	C_∞v
269	BN	boron nitride	¹Σ	C_∞v
270	CN	Cyano radical	²Σ	C_∞v
271	CN^-	cyanide anion	¹Σ	C_∞v
272	SiP	Silicon monophosphide	²Π	C_∞v
273	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
274	N₂	Nitrogen diatomic
275	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
276	PN	Phosphorus mononitride	¹Σ	C_∞v
277	HCN	Hydrogen cyanide	¹Σ	C_∞v
278	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
279	HNC⁺	hydrogen isocyanide cation
280	HCP⁺	Phosphaethyne cation
281	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
282	LiNH₂	lithium amide
283	HBNH	Boranimine	¹Σ	C_∞v
284	H₂NN	Isodiazene
285	N₂H₂	(E)-diazene	¹A_g	C_2h
286	N₂H₂	(Z)-Diazene	¹A₁	C_2v
287	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
288	CH₂NH	Methanimine	¹A^'	C_s
289	CH₂NH⁺	Methanimine cation
290	CHNH₂	aminomethylene
291	CHNH₂⁺	Aminocarbene cation
292	BH₂NH₂	Boranamine
293	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
294	N₂H₄	Hydrazine	¹A	C₂
295	N₂H₄⁺	hydrazine cation	²A_G	C_2h
296	CH₃NH₂	methyl amine	¹A^'	C_s
297	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
298	SiH₃NH₂	Silane, amino
299	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
300	BH₃PH₃	borane phosphine
301	BH₃NH₃	borane ammonia	¹A₁	C_3v
302	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
303	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
304	N₂H₇⁺	ammonia ammonium dimer
305	LiO	lithium oxide	²Σ	C_∞v
306	LiS	Lithium monosulfide	²Π	C_∞v
307	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
308	NaO	sodium monoxide	²Σ	C_∞v
309	KO	Potassium monoxide	²Σ	C_∞v
310	KO⁺	Potassium monoxide cation	³Σ	C_∞v
311	NaS	Sodium sulfide	²Π	C_∞v
312	LiSe	Lithium monoselenide
313	CaO	Calcium monoxide	¹Σ	C_∞v
314	CaS	Calcium sulfide	¹Σ	C_∞v
315	BO	boron monoxide	²Σ	C_∞v
316	ScO	Scandium monoxide	²Σ	C_∞v
317	GaO	Gallium monoxide	²Σ	C_∞v
318	GaS	Gallium monosulfide
319	CO	Carbon monoxide	¹Σ	C_∞v
320	CO^-	carbon monoxide anion	²Π	C_∞v
321	CO⁺	carbon monoxide cation	²Σ	C_∞v
322	SiO	Silicon monoxide	¹Σ	C_∞v
323	SiS	silicon monosulfide	¹Σ	C_∞v
324	TiO	Titanium monoxide	³Δ	C_∞v
325	CSe	Carbon monoselenide	¹Σ	C_∞v
326	GeO	Germanium monoxide	¹Σ	C_∞v
327	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
328	GeS	Germanium monosulfide	¹Σ	C_∞v
329	SiSe	Silicon Monoselenide
330	SiSe⁺	Silicon Monoselenide cation
331	GeSe	Germanium monoselenide
332	NO	Nitric oxide	²Π	C_∞v
333	NO^-	nitric oxide anion	³Σ	C_∞v
334	NO⁺	nitric oxide cation	¹Σ	C_∞v
335	NS	Mononitrogen monosulfide	²Π	C_∞v
336	PO	Phosphorus monoxide	²Π	C_∞v
337	PS	phosphorus sulfide	²Σ	C_∞v
338	VO	Vanadium monoxide	⁴Σ^-
339	NSe	Nitrogen monoselenide	²Π	C_∞v
340	AsS	Arsenic monosulfide	²Π	C_∞v
341	PSe	Phosphorus monoselenide	²Π	C_∞v
342	AsSe	Arsenic monoselenide	²Π	C_∞v
343	O₂	Oxygen diatomic	³Σ_g	D_∞h
344	O₂^-	oxygen diatomic anion	²Π	D_∞h
345	O₂^--	dioxygen dianion
346	SO	Sulfur monoxide	³Σ	C_∞v
347	SO	Sulfur monoxide	¹Σ	C_∞v
348	SO⁺	sulfur monoxide cation	²Π	C_∞v
349	S₂	Sulfur diatomic	³Σ_g	D_∞h
350	SeO	Selenium monoxide	³Σ	C_∞v
351	Se₂	Selenium diatomic	³Σ_g	D_∞h
352	LiOH	lithium hydroxide	¹Σ	C_∞v
353	KOH	Potassium hydroxide	¹Σ	C_∞v
354	BeOH	beryllium monohydroxide	²A^'	C_s
355	BeOH	beryllium monohydroxide	²Σ	C_∞v
356	HBO	Boron hydride oxide	¹Σ	C_∞v
357	HBS	hydrogen boron sulfide	¹Σ	C_∞v
358	COH	Hydroxymethylidyne
359	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
360	HCO	Formyl radical	²A^'	C_s
361	HCO^-	formyl anion	¹A^'	C_s
362	HCO⁺	Formyl cation	¹Σ	C_∞v
363	HNO	Nitrosyl hydride	¹A^'	C_s
364	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
365	NOH	Hydroxyimidogen	³A^"	C_s
366	NOH⁺	O-protonated nitric oxide	²A^'	C_s
367	HO₂	Hydroperoxy radical	²A^"	C_s
368	HO₂⁺	Hydroperoxy cation	³A^"	C_s
369	HSO⁺	Sulfur Monoxide, S-protonated
370	SOH	Sulfur Hydroxide
371	SOH⁺	Sulfur Monoxide, protonated
372	H₂CO	Formaldehyde	¹A₁	C_2v
373	H₂CO^-	formaldehyde anion	²A^'	C_s
374	H₂CO^-	formaldehyde anion
375	H₂CO⁺	formaldehyde cation	²B₂	C_2v
376	H₂CS	Thioformaldehyde	¹A₁	C_2v
377	H₂CS^-	thioformaldehyde anion
378	H₂CS^-	thioformaldehyde anion
379	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
380	H₂CSe	Selenoformaldehyde
381	H₂NO	nitroxide	²B₁	C_2v
382	H₂NO	nitroxide	²A^'	C_s
383	H₂O₂	Hydrogen peroxide	¹A	C₂
384	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
385	H₂OO	water oxide
386	HOSH	hydrogen thioperoxide
387	H₂S₂	Disulfane	¹A	C₂
388	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
389	H₂Se₂	hydrogen diselenide
390	CH₂OH	Hydroxymethyl radical	²A	C₁
391	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
392	CH₃O^-	methoxy anion	¹A₁	C_3v
393	CH₃O⁺	Methoxy cation	³A₁	C_3v
394	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
395	NH₂OH	hydroxylamine	¹A^'	C_s
396	NH₂OH⁺	Hydroxylamine cation
397	NH₂SH	Thiohydroxylamine
398	NH₂SH	Thiohydroxylamine
399	NH₃S	sulfidoazane
400	CH₃OH	Methyl alcohol	¹A^'	C_s
401	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
402	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
403	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
404	CH₃SH	Methanethiol	¹A^'	C_s
405	CH₃SH⁺	Methanethiol cation	²A^"	C_s
406	SiH₃OH	silanol
407	NH₂OH₂⁺	protonated hydroxylamine
408	NH₃OH⁺	N-protonated hydroxylamine
409	H₂OH₂O	water dimer	¹A^'	C_s
410	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
411	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
412	LiF	lithium fluoride	¹Σ	C_∞v
413	LiCl	lithium chloride	¹Σ	C_∞v
414	NaF	sodium fluoride	¹Σ	C_∞v
415	NaF⁺	sodium fluoride cation	²Σ	C_∞v
416	NaCl	Sodium Chloride	¹Σ	C_∞v
417	LiBr	Lithium Bromide	¹Σ	C_∞v
418	LiF⁺	lithium fluoride cation	²Π	C_∞v
419	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
420	TiCl	Titanium Monochloride	⁴Σ	C_∞v
421	ZnF	Zinc monofluoride	²Σ	C_∞v
422	CaBr	Calcium monobromide
423	BF	Boron monofluoride	¹Σ	C_∞v
424	AlF	Aluminum monofluoride	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 cation	²Π_g	D_∞h
469	BrF	Bromine monofluoride	¹Σ	C_∞v
470	Br₂	Bromine diatomic	¹Σ_g	D_∞h
471	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
472	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
473	HCF	Fluoromethylene	¹A^'	C_s
474	HCF	Fluoromethylene	³A^"	C_s
475	HSiF	fluorosilylene
476	HSiCl	Chlorosilylene
477	HSiBr	monobromosilylene
478	HOF	Hypofluorous acid	¹A^'	C_s
479	HOCl	hypochlorous acid	¹A^'	C_s
480	HOCl⁺	hypochlorous acid cation
481	F₂H⁺	Fluorine, protonated	¹A^'	C_s
482	ClFH⁺	Chlorine fluoride, F-protonated
483	FClH⁺	Chlorine fluoride, Cl-protonated
484	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
485	CH₂Br	bromomethyl radical
486	CH₂F	fluoromethyl radical	²A	C_s
487	CH₂F⁺	fluoromethyl cation
488	CH₂Cl⁺	chloromethyl cation
489	CH₂Cl	chloromethyl radical	²A^'	C_s
490	CH₂Cl	chloromethyl radical	²B₁	C_2v
491	NH₂Cl	chloramine	¹A^'	C_s
492	CH₃F⁺	methyl fluoride cation
493	CH₃F	Methyl fluoride	¹A₁	C_3v
494	CH₃Cl	Methyl chloride	¹A₁	C_3v
495	CH₃Cl⁺	Methyl chloride cation
496	SiH₃F	monofluorosilane	¹A₁	C_3v
497	SiH₃Cl	chlorosilane	¹A₁	C₁
498	CH₃Br	methyl bromide	¹A₁	C_3v
499	GeH₃F	monofluorogermane
500	GeH₃Cl	monochlorogermane

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

Copper atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Titanium atom

³F

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

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

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

100

V⁺

Vanadium atom cation

⁵D

K_h

101

Arsenic atomic

⁴S

K_h

102

As^-

Arsenic anion

³P

K_h

103

As⁺

Arsenic cation

³P

K_h

104

phosphorus monohydride

³Σ^-

C_∞v

105

AsH

Arsenic monohydride

³Σ

C_∞v

106

NH₂

Amino radical

²B₁

C_2v

107

NH₂⁺

Amino cation

³B₁

C_2v

108

NH₂⁺

Amino cation

¹A₁

C_2v

109

NH₃

Ammonia

¹A₁

C_3v

110

NH₃^-

Ammonia anion

²A₁

C_3v

111

NH₃⁺

ammonia cation

²A₂^"

D_3h

112

PH₃

Phosphine

¹A₁

C_3v

113

PH₃⁺

Phosphine cation

²A₁

C_3v

114

AsH₃

Arsine

¹A₁

C_3v

115

AsH₃⁺

Arsine cation

²A₁

C_3v

116

AsH₄⁺

Arsonium

117

NH₄

Ammonium radical

118

NH₄⁺

ammonium cation

¹A₁

T_d

119

PH₄

Phosphoranyl radical

120

PH₄⁺

phosphonium cation

121

Oxygen atom

³S

K_h

122

O⁺

Oxygen atom cation

⁴S

K_h

123

Sulfur atom

³P

K_h

124

Sulfur atom

125

S^-

Sulfur atom anion

²P

K_h

126

S⁺

Sulfur atom cation

⁴S

K_h

127

Selenium atom

³P

K_h

128

Se^-

Selenium atom anion

²P

K_h

129

Se⁺

Selenium atom cation

⁴S

K_h

130

Hydroxyl radical

²Π

C_∞v

131

OH^-

hydroxide anion

¹Σ

C_∞v

132

OH⁺

hydoxyl cation

³Σ

C_∞v

133

Mercapto radical

²Π

C_∞v

134

HS^-

mercapto anion

¹Σ

C_∞v

135

HS⁺

sulfur monohydride cation

³Σ

C_∞v

136

CrH

Chromium hydride

⁶Σ

C_∞v

137

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

138

HSe

Selenium monohydride

²Π

C_∞v

139

HSe^-

selenium monohydride anion

¹Σ

C_∞v

140

HSe⁺

selenium monohydride cation

³Σ

C_∞v

141

H₂O

Water

¹A₁

C_2v

142

H₂O^-

water anion

²A₁

C_2v

143

H₂O^-

water anion

²A^'

C_s

144

H₂O⁺

water cation

²B₁

C_2v

145

HDO

Water-d1

¹A₁

C_2v

146

H₂S

Hydrogen sulfide

¹A₁

C_2v

147

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

148

H₂Se

Hydrogen selenide

¹A₁

C_2v

149

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

150

H₃O⁺

hydronium cation

¹A₁

C_3v

151

H₃S⁺

Sulfonium cation

¹A₁

C_3v

152

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

153

Fluorine atom

²P

K_h

154

F^-

Fluorine atom anion

¹S

K_h

155

F⁺

Fluorine atom cation

³S

K_h

156

F⁺

Fluorine atom cation

¹D

K_h

157

Chlorine atom

²P

K_h

158

Cl^-

Chlorine atom anion

¹S

K_h

159

Cl⁺

Chlorine atom cation

³P

K_h

160

Cl⁺

Chlorine atom cation

¹D

K_h

161

Bromine atom

²P

K_h

162

Br^-

Bromine atom anion

¹S

K_h

163

Br⁺

Bromine atom cation

³P

K_h

164

Hydrogen fluoride

¹Σ

C_∞v

165

HF^-

hydrogen fluoride anion

²Σ

C_∞v

166

HF⁺

hydrogen fluoride cation

²Π

C_∞v

167

HCl

Hydrogen chloride

¹Σ

C_∞v

168

HCl^-

hydrogen chloride anion

²Σ

C_∞v

169

HCl⁺

hydrogen chloride cation

²Π

C_∞v

170

HBr

hydrogen bromide

¹Σ

C_∞v

171

HBr^-

hydrogen bromide anion

²Σ

C_∞v

172

HBr⁺

hydrogen bromide cation

²Π

C_∞v

173

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

174

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

175

Neon atom

¹S

K_h

176

Neon atom

177

Ne⁺

Neon atom cation

²P

K_h

178

Argon atom

¹S

K_h

179

Krypton atom

¹S

K_h

180

Kr⁺

Krypton cation

²P

K_h

181

HeLi⁺

Helium Lithium cation

182

NeH

neon hydrogen

²Σ

C_∞v

183

ArH⁺

Argon hydride cation

¹Σ

C_∞v

184

KrH⁺

Protonated Krypton

¹Σ

C_∞v

185

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

186

NaLi

lithium sodium

¹Σ

C_∞v

187

Na₂

Sodium diatomic

¹Σ_g

D_∞h

188

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

189

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

190

NaK⁺

Sodium Potassium diatomic cation

191

BeMg

Beryllium Magnesium

¹Σ

C_∞v

192

LiB

Lithium boride

³Π

C_∞v

193

LiAl

Lithium Aluminum

194

NaAl

Sodium aluminum

¹Σ

C_∞v

195

BeB

Beryllium monoboride

²Π

C_∞v

196

B₂

Boron diatomic

³Σ_g

D_∞h

197

B₂

Boron diatomic

¹Σ_g

D_∞h

198

B₂

Boron diatomic

⁵Σ_u

D_∞h

199

B₂⁺

Boron diatomic cation

²Π

D_∞h

200

BAl

Boron Aluminum

³Σ

C_∞v

201

BGa

Boron Gallium

³Σ

C_∞v

202

AlGa

Aluminum Gallium

³Σ

C_∞v

203

AlGa

Aluminum Gallium

¹Σ

C_∞v

204

Ga₂

Gallium diatomic

³P_iu

205

HBBH

Diborane(2)

³Σ_G

D_∞h

206

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

207

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

208

B₂H₆

Diborane

¹A_g

D_2h

209

B₂H₆⁺

Diborane cation

210

Ga₂H₆

digallane

¹A_G

D_2h

211

BeC

Beryllium Carbide

³Σ^-

C_∞v

212

BeC

Beryllium Carbide

213

CaC

Calcium monocarbide

214

AlC

Aluminum carbide

⁴Σ

C_∞v

215

BSi

Boron silicide

⁴Σ

C_∞v

216

BSi

Boron silicide

²Σ

C_∞v

217

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

218

C₂

Carbon diatomic

³Σ_g^-

219

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

220

GeC

Germanium monocarbide

¹Σ

C_∞v

221

SiGe

Silicon Germanium

222

C₂H

Ethynyl radical

²Σ

C_∞v

223

C₂H

Ethynyl radical

224

C₂H^-

Ethynyl anion

¹Σ

C_∞v

225

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

226

C₂H₂

Acetylene

¹Σ_g

D_∞h

227

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

228

C₂H₂⁺

acetylene cation

229

H₂CC^-

vinylidene anion

230

HCCH^-

acetylene anion

231

HCCH^-

acetylene anion

232

Si₂H₂

disilyne

233

Si₂H₂

disilyne

234

Si₂H₂

disilyne

235

Si₂H₂

disilyne

236

CH₃Li

methyl lithium

¹A₁

C_3v

237

CH₂BH

methyleneborane

¹A₁

C_2v

238

C₂H₃

vinyl

²A^'

C_s

239

C₂H₃^-

vinyl anion

¹A^'

C_s

240

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

241

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

242

C₂H₄

Ethylene

¹A_g

D_2h

243

C₂H₄^-

Ethylene anion

²A_g

C_2h

244

C₂H₄⁺

Ethylene cation

²B₃

D₂

245

Si₂H₄

Disilene

246

Si₂H₄

Disilene

247

Si₂H₄

Disilene

248

CH₃BH₂

methylborane

¹A^'

C_s

249

C₂H₅

Ethyl radical

²A^'

C_s

250

C₂H₆

Ethane

¹A_1g

D_3d

251

Si₂H₆

disilane

¹E_u

D_3d

252

LiN

Lithium Nitride

³Σ

C_∞v

253

LiP

Lithium monophosphide

254

LiP

Lithium monophosphide

255

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

256

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

257

MgN

Magnesium Nitride

258

MgN

Magnesium Nitride

259

Boron monophosphide

³Π

C_∞v

260

Boron monophosphide

¹Σ

C_∞v

261

AlP

Aluminum monophosphide

³Σ

C_∞v

262

AlP

Aluminum monophosphide

³Π

C_∞v

263

AlP

Aluminum monophosphide

¹Σ

C_∞v

264

GaP

Gallium monophosphide

³Σ

C_∞v

265

GaP

Gallium monophosphide

¹Σ

C_∞v

266

GaAs

Gallium arsenide

³Π

267

GaAs

Gallium arsenide

¹Σ

268

boron nitride

³Π

C_∞v

269

boron nitride

¹Σ

C_∞v

270

Cyano radical

²Σ

C_∞v

271

CN^-

cyanide anion

¹Σ

C_∞v

272

SiP

Silicon monophosphide

²Π

C_∞v

273

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

274

N₂

Nitrogen diatomic

275

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

276

Phosphorus mononitride

¹Σ

C_∞v

277

HCN

Hydrogen cyanide

¹Σ

C_∞v

278

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

279

HNC⁺

hydrogen isocyanide cation

280

HCP⁺

Phosphaethyne cation

281

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

282

LiNH₂

lithium amide

283

HBNH

Boranimine

¹Σ

C_∞v

284

H₂NN

Isodiazene

285

N₂H₂

(E)-diazene

¹A_g

C_2h

286

N₂H₂

(Z)-Diazene

¹A₁

C_2v

287

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

288

CH₂NH

Methanimine

¹A^'

C_s

289

CH₂NH⁺

Methanimine cation

290

CHNH₂

aminomethylene

291

CHNH₂⁺

Aminocarbene cation

292

BH₂NH₂

Boranamine

293

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

294

N₂H₄

Hydrazine

¹A

C₂

295

N₂H₄⁺

hydrazine cation

²A_G

C_2h

296

CH₃NH₂

methyl amine

¹A^'

C_s

297

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

298

SiH₃NH₂

Silane, amino

299

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

300

BH₃PH₃

borane phosphine

301

BH₃NH₃

borane ammonia

¹A₁

C_3v

302

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

303

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

304

N₂H₇⁺

ammonia ammonium dimer

305

LiO

lithium oxide

²Σ

C_∞v

306

LiS

Lithium monosulfide

²Π

C_∞v

307

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

308

NaO

sodium monoxide

²Σ

C_∞v

309

Potassium monoxide

²Σ

C_∞v

310

KO⁺

Potassium monoxide cation

³Σ

C_∞v

311

NaS

Sodium sulfide

²Π

C_∞v

312

LiSe

Lithium monoselenide

313

CaO

Calcium monoxide

¹Σ

C_∞v

314

CaS

Calcium sulfide

¹Σ

C_∞v

315

boron monoxide

²Σ

C_∞v

316

ScO

Scandium monoxide

²Σ

C_∞v

317

GaO

Gallium monoxide

²Σ

C_∞v

318

GaS

Gallium monosulfide

319

Carbon monoxide

¹Σ

C_∞v

320

CO^-

carbon monoxide anion

²Π

C_∞v

321

CO⁺

carbon monoxide cation

²Σ

C_∞v

322

SiO

Silicon monoxide

¹Σ

C_∞v

323

SiS

silicon monosulfide

¹Σ

C_∞v

324

TiO

Titanium monoxide

³Δ

C_∞v

325

CSe

Carbon monoselenide

¹Σ

C_∞v

326

GeO

Germanium monoxide

¹Σ

C_∞v

327

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

328

GeS

Germanium monosulfide

¹Σ

C_∞v

329

SiSe

Silicon Monoselenide

330

SiSe⁺

Silicon Monoselenide cation

331

GeSe

Germanium monoselenide

332

Nitric oxide

²Π

C_∞v

333

NO^-

nitric oxide anion

³Σ

C_∞v

334

NO⁺

nitric oxide cation

¹Σ

C_∞v

335

Mononitrogen monosulfide

²Π

C_∞v

336

Phosphorus monoxide

²Π

C_∞v

337

phosphorus sulfide

²Σ

C_∞v

338

Vanadium monoxide

⁴Σ^-

339

NSe

Nitrogen monoselenide

²Π

C_∞v

340

AsS

Arsenic monosulfide

²Π

C_∞v

341

PSe

Phosphorus monoselenide

²Π

C_∞v

342

AsSe

Arsenic monoselenide

²Π

C_∞v

343

O₂

Oxygen diatomic

³Σ_g

D_∞h

344

O₂^-

oxygen diatomic anion

²Π

D_∞h

345

O₂^--

dioxygen dianion

346

Sulfur monoxide

³Σ

C_∞v

347

Sulfur monoxide

¹Σ

C_∞v

348

SO⁺

sulfur monoxide cation

²Π

C_∞v

349

S₂

Sulfur diatomic

³Σ_g

D_∞h

350

SeO

Selenium monoxide

³Σ

C_∞v

351

Se₂

Selenium diatomic

³Σ_g

D_∞h

352

LiOH

lithium hydroxide

¹Σ

C_∞v

353

KOH

Potassium hydroxide

¹Σ

C_∞v

354

BeOH

beryllium monohydroxide

²A^'

C_s

355

BeOH

beryllium monohydroxide

²Σ

C_∞v

356

HBO

Boron hydride oxide

¹Σ

C_∞v

357

HBS

hydrogen boron sulfide

¹Σ

C_∞v

358

COH

Hydroxymethylidyne

359

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

360

HCO

Formyl radical

²A^'

C_s

361

HCO^-

formyl anion

¹A^'

C_s

362

HCO⁺

Formyl cation

¹Σ

C_∞v

363

HNO

Nitrosyl hydride

¹A^'

C_s

364

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

365

NOH

Hydroxyimidogen

³A^"

C_s

366

NOH⁺

O-protonated nitric oxide

²A^'

C_s

367

HO₂

Hydroperoxy radical

²A^"

C_s

368

HO₂⁺

Hydroperoxy cation

³A^"

C_s

369

HSO⁺

Sulfur Monoxide, S-protonated

370

SOH

Sulfur Hydroxide

371

SOH⁺

Sulfur Monoxide, protonated

372

H₂CO

Formaldehyde

¹A₁

C_2v

373

H₂CO^-

formaldehyde anion

²A^'

C_s

374

H₂CO^-

formaldehyde anion

375

H₂CO⁺

formaldehyde cation

²B₂

C_2v

376

H₂CS

Thioformaldehyde

¹A₁

C_2v

377

H₂CS^-

thioformaldehyde anion

378

H₂CS^-

thioformaldehyde anion

379

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

380

H₂CSe

Selenoformaldehyde

381

H₂NO

nitroxide

²B₁

C_2v

382

H₂NO

nitroxide

²A^'

C_s

383

H₂O₂

Hydrogen peroxide

¹A

C₂

384

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

385

H₂OO

water oxide

386

HOSH

hydrogen thioperoxide

387

H₂S₂

Disulfane

¹A

C₂

388

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

389

H₂Se₂

hydrogen diselenide

390

CH₂OH

Hydroxymethyl radical

²A

C₁

391

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

392

CH₃O^-

methoxy anion

¹A₁

C_3v

393

CH₃O⁺

Methoxy cation

³A₁

C_3v

394

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

395

NH₂OH

hydroxylamine

¹A^'

C_s

396

NH₂OH⁺

Hydroxylamine cation

397

NH₂SH

Thiohydroxylamine

398

NH₂SH

Thiohydroxylamine

399

NH₃S

sulfidoazane

400

CH₃OH

Methyl alcohol

¹A^'

C_s

401

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

402

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

403

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

404

CH₃SH

Methanethiol

¹A^'

C_s

405

CH₃SH⁺

Methanethiol cation

²A^"

C_s

406

SiH₃OH

silanol

407

NH₂OH₂⁺

protonated hydroxylamine

408

NH₃OH⁺

N-protonated hydroxylamine

409

H₂OH₂O

water dimer

¹A^'

C_s

410

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

411

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

412

LiF

lithium fluoride

¹Σ

C_∞v

413

LiCl

lithium chloride

¹Σ

C_∞v

414

NaF

sodium fluoride

¹Σ

C_∞v

415

NaF⁺

sodium fluoride cation

²Σ

C_∞v

416

NaCl

Sodium Chloride

¹Σ

C_∞v

417

LiBr

Lithium Bromide

¹Σ

C_∞v

418

LiF⁺

lithium fluoride cation

²Π

C_∞v

419

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

420

TiCl

Titanium Monochloride

⁴Σ

C_∞v

421

ZnF

Zinc monofluoride

²Σ

C_∞v

422

CaBr

Calcium monobromide

423

Boron monofluoride

¹Σ

C_∞v

424

AlF

Aluminum monofluoride

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 cation

²Π_g

D_∞h

469

BrF

Bromine monofluoride

¹Σ

C_∞v

470

Br₂

Bromine diatomic

¹Σ_g

D_∞h

471

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

472

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

473

HCF

Fluoromethylene

¹A^'

C_s

474

HCF

Fluoromethylene

³A^"

C_s

475

HSiF

fluorosilylene

476

HSiCl

Chlorosilylene

477

HSiBr

monobromosilylene

478

HOF

Hypofluorous acid

¹A^'

C_s

479

HOCl

hypochlorous acid

¹A^'

C_s

480

HOCl⁺

hypochlorous acid cation

481

F₂H⁺

Fluorine, protonated

¹A^'

C_s

482

ClFH⁺

Chlorine fluoride, F-protonated

483

FClH⁺

Chlorine fluoride, Cl-protonated

484

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

485

CH₂Br

bromomethyl radical

486

CH₂F

fluoromethyl radical

²A

C_s

487

CH₂F⁺

fluoromethyl cation

488

CH₂Cl⁺

chloromethyl cation

489

CH₂Cl

chloromethyl radical

²A^'

C_s

490

CH₂Cl

chloromethyl radical

²B₁

C_2v

491

NH₂Cl

chloramine

¹A^'

C_s

492

CH₃F⁺

methyl fluoride cation

493

CH₃F

Methyl fluoride

¹A₁

C_3v

494

CH₃Cl

Methyl chloride

¹A₁

C_3v

495

CH₃Cl⁺

Methyl chloride cation

496

SiH₃F

monofluorosilane

¹A₁

C_3v

497

SiH₃Cl

chlorosilane

¹A₁

C₁

498

CH₃Br

methyl bromide

¹A₁

C_3v

499

GeH₃F

monofluorogermane

500

GeH₃Cl

monochlorogermane

501

SiH₃Br

bromosilane

¹A₁

C_3v

502

NH₃Cl⁺

protonated monochloroammonia

503

CH₃ClH⁺

methyl chloride, protonated

504

NH₄Cl

Ammonium chloride

505

LiNe⁺

Lithium Neon cation

506

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

507

Ar₂

Argon diatomic

¹S_g

D_∞h

508

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

509

Li₃

Lithium trimer

²B₂

C_2v

510

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

511

C₃

carbon trimer

¹Σ_g

D_∞h

512

C₃

carbon trimer

¹A₁

C_2v

513

SiC₂

Silicon dicarbide

514

C₃H₃

cyclopropenyl radical

²A^'

C_s

515

C₃H₄

cyclopropene

¹A₁

C_2v

516

CH₂CCH₂

allene

¹A₁

D_2d

517

CH₃CCH

propyne

¹A^'

C_3v

518

C₃H₅

Allyl radical

²A₂

C_2v

519

C₃H₅

Allyl radical

²A^"

C_s

520

C₃H₆

Cyclopropane

¹A₁^'

D_3h

521

CH₂CHCH₃

Propene

¹A^'

C_s

522

C₃H₇

n-Propyl radical

²A^"

C₁

523

C₃H₇⁺

cyclopropane, protonated

524

CH₃CHCH₃

Isopropyl radical

²A

C₂

525

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

526

C₃H₈

Propane

¹A₁

C_2v

527

Si₃H₈

trisilane

528

LiCN

lithium cyanide

¹Σ

C*V LiCN

529

LiCN

lithium cyanide

¹A^'

C_s

530

LiCN

lithium cyanide

¹Σ

C*V LiNC

531

NaCN

Sodium Cyanide

¹Σ

C_∞v

532

NaCN

Sodium Cyanide

¹A

C_s

533

NaCN

Sodium Cyanide

¹Σ

C_∞v

534

KCN

Potassium cyanide

¹Σ

C_∞v

535

KCN

Potassium cyanide

¹Σ

C_∞v

536

KCN

Potassium cyanide

¹A^'

C_s

537

ZnCN

Zinc monocyanide

²Σ

C_∞v

538

ZnNC

Zinc isocyanide

²Σ

C_∞v

539

AlCN

Aluminum monocyanide

540

AlNC

Aluminum isocyanide

541

CNN

Diazocarbene

542

N₃

azide radical

²Π_g

D_∞h

543

N₃⁺

azide cation

³Σ_g

D_∞h

544

N₃⁺

azide cation

³Σ

C_∞v

545

HCCN

cyanomethylene

³A^"

C_s

546

HCCN

cyanomethylene

³Σ

C_∞v

547

HCCN

cyanomethylene

548

HN₃

hydrogen azide

¹A^'

C_s

549

HN₃⁺

Hydrazoic acid cation

550

HNCNH

diiminomethane

¹A

C₂

551

NH₂CN

cyanamide

¹A₁

C_2v

552

HNNNH⁺

1,2-Triazadienium

553

NH₂NN⁺

hydrazoic acid, protonated

554

CH₃CN

Acetonitrile

¹A₁

C_3v

555

CH₃CN^-

acetonitrile anion

²E

C_3v

556

CH₃CN^-

acetonitrile anion

²A^'

C_s

557

CHNCH₂

2H-Azirine

558

CHNHCH

1H-Azirine

559

H₂CCNH

Ethenimine

560

H₂CNCH

methyleneaminomethylene

561

HCCNH₂

Ethynamine

562

HCNCH₂⁺

2H-Azirine cation

563

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

564

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

565

NH₂CNH⁺

cyanamide, cn protonated

566

NH₃CN⁺

cyanamide, amine protonated

567

CH₂CHNH

vinylazine

²A^"

CS cis

568

CH₂CHNH

vinylazine

²A^"

CS trans

569

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

570

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

571

CH₃CH₂NH₂

Ethylamine

572

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

573

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

574

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

575

Li₂O

dilithium oxide

¹Σ_g

D_∞h

576

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

577

Li₂S

dilithium sulfide

¹A₁

C_2v

578

Na₂O

disodium monoxide

¹Σ_g

Linear

579

Na₂O

disodium monoxide

¹A₁

C_2v

580

Na₂S

Sodium sulfide

581

Na₂S

Sodium sulfide

582

LiO₂

Lithium dioxide

583

NaO₂

Sodium superoxide

584

CCO

Dicarbon monoxide

³Σ

C_∞v

585

CCO

Dicarbon monoxide

¹Π

C_∞v

586

NCO

isocyanato radical

²Π

C_∞v

587

N₂O

Nitrous oxide

¹Σ

C_∞v

588

N₂O^-

Nitrous oxide anion

²A^'

C_s

589

CO₂

Carbon dioxide

¹Σ_g

D_∞h

590

OCS

Carbonyl sulfide

¹Σ

C_∞v

591

CS₂

Carbon disulfide

¹Σ_g

D_∞h

592

TiO₂

Titanium dioxide

¹A₁

C_2v

593

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

594

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

595

OCSe

Carbonyl selenide

¹Σ

C_∞v

596

SCSe

Carbon sulfide selenide

597

CSe₂

Carbon diselenide

¹A₁

D_∞h

598

NO₂

Nitrogen dioxide

²A₁

C_2v

599

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

600

NSO

sulfinyl amidogen

601

SNO

Nitrogen oxide sulfide

602

O₃

Ozone

¹A₁

C_s

603

SO₂

Sulfur dioxide

¹A₁

C_2v

604

SSO

Disulfur monoxide

¹A^'

C_s

605

S₃

Sulfur trimer

¹A₁

C_2v

606

S₃

Sulfur trimer

607

S₃⁺

Sulfur trimer cation

²B₂

C_2v

608

SeO₂

Selenium dioxide

¹A₁

C_2v

609

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

610

HCCO

ketenyl radical

²Π

C_∞v

611

HCCO

ketenyl radical

²A^"

C_s

612

HCNO

fulminic acid

¹Σ

C_∞v

613

HCNO

fulminic acid

¹A^'

C_s

614

HNCS

Isothiocyanic acid

615

HSCN

thiocyanic acid

¹A^'

C_s

616

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

617

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

618

HOCO

Hydrocarboxyl radical

¹A^'

cis

619

HOCO

Hydrocarboxyl radical

¹A^'

trans

620

O₃H⁺

protonated ozone

¹A^'

C_s

621

O₃H⁺

protonated ozone

622

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

623

C₂H₂O

Oxirene

¹A₁

C_2v

624

CH₂CO

Ketene

¹A₁

C_2v

625

CH₂CS

Thioketene

626

Be(OH)₂

Beryllium hydroxide

627

Be(OH)₂

Beryllium hydroxide

628

NH₂NO

Nitrosamide

¹A

C₁

629

H₂COO

Dioxymethyl radical

²A^'

C_s

630

H₂COO⁺

dioxymethyl cation

²A^'

C_s

631

HCOOH

Formic acid

¹A^'

C_s

632

HCOOH

Formic acid

633

HSSSH

trisulfane

¹A^'

C_s

634

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

635

BH₃CO

Borane carbonyl

¹A₁

C_3v

636

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

637

CH₂COH⁺

ketene, protonated

638

CH₂NOH

formaldoxime

¹A^'

C_s

639

CH₃NO

nitrosomethane

¹A^'

C_s

640

CNOH₃

1,2-oxaziridine

¹A

C₁

641

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

642

CHSNH₂

thioformamide

643

NHCHSH

Methanimidothioic acid

644

C₂H₄O

Ethylene oxide

¹A₁

C_2v

645

C₂H₄O⁺

ethylene oxide cation

646

CH₃CHO

Acetaldehyde

¹A^'

C_s

647

CH₃CHO⁺

acetaldehyde cation

648

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

649

C₂H₄S

Thiirane

¹A₁

C_2v

650

CH₂CHSH

Ethenethiol

651

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

652

NH₂CHOH⁺

Formamide, O-protonated

653

CH₃SSH

Hydrogen methyl disulfide

654

HSCH₂SH

Methanedithiol

655

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

656

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

657

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

658

NH₂CH₂OH

aminomethanol

659

CH₃CH₂OH

Ethanol

¹A^'

C_s

660

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

661

CH₃CH₂SH

ethanethiol

¹A^'

C_s

662

CH₃CH₂SH

ethanethiol

¹A

C₁

663

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

664

CH₃SCH₃⁺

dimethyl sulfide cation

665

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

666

CuF₂

Copper difluoride

²Π_g

D_∞h

667

CNF

iso cyanogen fluoride

¹Σ

C_∞v

668

BrCN

Cyanogen bromide

¹Σ

C_∞v

669

FBO

Boron monofluoride monoxide

670

BeBr₂

Beryllium bromide

671

CaBr₂

Calcium dibromide

672

FCO

Carbonyl fluoride

²A^'

C_s

673

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

674

ClCO

carbonyl monochloride

²A^'

C_s

675

BF₂

Boron difluoride radical

²A₁

C_2v

676

FNO

Nitrosyl fluoride

¹A^'

C_s

677

ClNO

Nitrosyl chloride

¹A^'

C_s

678

FNS

Thionitrosyl fluoride

¹A^'

C_s

679

FSN

Thiazyl fluoride

¹A^'

C_s

680

OPCl

Phosphorus oxychloride

681

CF₂

Difluoromethylene

¹A₁

D_∞h

682

CFCl

chlorofluoromethylene

¹A^'

C_s

683

SiF₂

Silicon difluoride

¹A₁

C_2v

684

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

685

GeCl₂

Germanium dichloride

¹A₁

C_2v

686

CBr₂

dibromomethylene

¹A₁

C_2v

687

CBr₂

dibromomethylene

³B₁

C_2v

688

FOO⁺

Fluorine dioxide cation

689

OClO

Chlorine dioxide

²B₁

D_∞h

690

OClO^-

Chlorine dioxide anion

¹A^'

C_s

691

ClSO

Sulfur chloride oxide

²A^"

C_s

692

BrOO

Bromine dioxide

693

OBrO

Bromine dioxide radical

²B₁

C_2v

694

PF₂

Phosphorus difluoride

695

PF₂⁺

Phosphorus difluoride cation

696

FClO

chlorosyl fluoride

¹A^'

C_s

697

ClOF

Chlorine hypofluorite

¹A^'

C_s

698

SF₂

sulfur difluoride

¹A₁

C_2v

699

SeF₂

Selenium difluoride

700

SeCl₂

Selenium Dichloride

701

SBr₂

Sulfur dibromide

702

SeBr₂

Selenium dibromide

703

Br₃^-

tribromide anion

704

SFCl

Sulfur chloride fluoride

705

HCCF

Fluoroacetylene

¹Σ

C_∞v

706

HCCCl

Chloroacetylene

¹Σ

C_∞v

707

HCCBr

bromoacetylene

¹Σ

C_∞v

708

HFCO⁺

formyl fluoride cation

²A^'

C_s

709

CHCl₂

dichloromethyl radical

²B₁

C_2v

710

CHCl₂

dichloromethyl radical

²A^'

C_s

711

CHF₂

difluoromethyl radical

²A

C_s

712

CHF₂⁺

difluoromethyl cation

713

CHFCl

Chlorofluoromethyl radical

714

CHFCl⁺

Chlorofluoromethyl cation

715

CHCl₂⁺

dichloromethyl cation

716

CHBr₂

dibromomethyl radical

717

NHF₂

difluoramine

718

NHCl₂

dichloroamine

719

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

720

SiH₂F₂

difluorosilane

721

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

722

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

723

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

724

CH₂Br₂

dibromomethane

¹A₁

C_2v

725

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

726

CH₃MgBr

Methyl Magnesium Bromide

727

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

728

CH₂FOH

fluoromethanol

729

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

730

CHClCH₃

1-chloroethyl radical

²A

C₁

731

C₂H₅Br

Ethyl bromide

¹A^'

C_s

732

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

733

C₄

Carbon tetramer

³Σ_g

D_∞h

734

C₄

Carbon tetramer

735

C₄H₂

Diacetylene

¹Σ_g

D_∞h

736

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

737

C₄H₄

Tetrahedrane

738

C₄H₆

1-Methylcyclopropene

¹A

C₁

739

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

740

C₄H₈

methylcyclopropane

¹A^'

C_s

741

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

742

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

743

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

744

Li₃N

trilithium nitride

¹A^'

D_3h

745

Li₃N

trilithium nitride

¹A₁

C_3v

746

C₂N₂

Cyanogen

¹Σ_g

D_∞h

747

As₄

Arsenic tetramer

¹A₁

T_d

748

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

749

H₂CNCN

cyanamide, methylene

750

HNCCNH

Ethenediimine

751

CH₃N₃

methyl azide

¹A^'

C_s

752

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

753

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

754

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

755

C₂H₅CN

ethyl cyanide

¹A^'

C_s

756

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

757

H₂NCHCHNH₂

diaminoethylene

758

CH₇N₃

triaminomethane

759

C₄H₈

cyclobutane

¹A₁

D_2d

760

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

761

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

762

N(SiH₃)₃

trisilylamine

763

(CH₃)₃NH⁺

protonated trimethyl amine

764

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

765

K₂O₂

dipotassium dioxide

766

C₃O

Tricarbon monoxide

¹Σ

C_∞v

767

ONNO

NO dimer

¹A_g

trans C2H

768

ONNO

NO dimer

¹A₁

cis C2V

769

S₂N₂

Disulfur dinitride

¹A_G

D_2h

770

CS₃^--

Carbonotrithioate

771

NO₃^-

nitrate anion

¹A₁^'

D_3h

772

SO₃

Sulfur trioxide

¹A₁^'

D_3h

773

SO₃^--

Sulfate dianion

774

S₄

Sulfur tetramer

775

S₄

Sulfur tetramer

776

S₄

Sulfur tetramer

777

HNO₃

Nitric acid

¹A^'

C_s

778

NH₂NO₂

nitramide

¹A^'

C_s

779

C₃H₂O

Propadienal

780

C₃H₂O

Propadienal

781

C₂H₂O₂

Ethanedial

¹A_g

C_2h

782

H₂SO₃

Sulfurous acid

¹A^'

C_s

783

C₂H₃NO

Nitrosoethylene

784

CH₃NCO

methylisocyante

785

HOCH₂CN

cyanomethanol

786

CH₃NO₂

Methane, nitro-

¹A^'

C_s

787

NH₂COOH

Carbamic acid

¹A^'

C_s

788

NH₂COOH

Carbamic acid

¹A

C₁

789

H₃AlO₃

Aluminum hydroxide

790

CH₂CHCHO

Acrolein

¹A^'

C_s

791

CH₂CHCHO

Acrolein

792

NH₂CONH₂

Urea

¹A₁

C_2v

793

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

794

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

795

CH₃COCH₂

Acetonyl radical

²A^"

C_s

796

CH₂C(OH)NH₂

1-amino vinyl alchohol

797

CH₃C(OH)=NH

Ethaninidic acid

798

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

799

HCONHCH₃

N-methylformamide

¹A^'

CS cis

800

HCONHCH₃

N-methylformamide

¹A^'

CS trans

801

CH₃CSNH₂

Ethanethioamide

802

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

803

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

804

C₃H₅OH

Cyclopropanol

¹A

C₁

805

C₃H₆O

2-Propen-1-ol

¹A

C₁

806

C₃H₆O

Acetone enol

¹A^'

C_s

807

C₃H₆O

Oxetane

¹A₁

C_2v

808

C₃H₆O

Oxetane

¹A^'

C_s

809

CH₃CH₂CHO

Propanal

¹A^'

C_s

810

CH₃COCH₃

Acetone

¹A₁

C_2v

811

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

812

C₃H₇OH

1-Propanol

813

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

814

Li₂F₂

Lithium fluoride dimer

815

FNO₂

Nitryl fluoride

¹A₁

C_2v

816

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

817

ClONO

chlorine nitrite

¹A^'

CS cis

818

CF₂O

Carbonic difluoride

¹A₁

C_2v

819

CF₂O⁺

Carbonic difluoride cation

820

BF₃

Borane, trifluoro-

¹A^'

D_3h

821

BF₃⁺

boron trifluoride cation

822

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

823

BClF₂

Chlorodifluoroborane

824

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

825

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

826

BCl₃⁺

Boron Trichloride cation

827

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

828

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

829

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

830

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

831

CF₂Cl

difluorochloromethyl radical

832

SiF₃

Silicon trifluoride radical

²A₁

C_3v

833

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

834

CFCl₂

dichlorofluoromethyl radical

835

CBr₃

tribromomethyl radical

836

ClO₂F

Chloryl fluoride

¹A^'

C_s

837

ClOOCl

Dichlorine dioxide

¹A

C₂

838

SSCl₂

Thiothionyl chloride

839

NF₃

Nitrogen trifluoride

¹A₁

C_3v

840

NCl₃

nitrogen trichloride

¹A₁

C_3v

841

AsCl₃

Arsenous trichloride

¹A₁

C_3v

842

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

843

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

844

ClF₃

Chlorine trifluoride

¹A₁

C_2v

845

HClO₃

Chloric Acid

¹A^'

C_s

846

HClO₃

Chloric Acid

¹A

C₁

847

CHF₃

Methane, trifluoro-

¹A₁

C_3v

848

SiHF₃

trifluorosilane

849

CHCl₃

Chloroform

¹A₁

C_3v

850

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

851

CHFClBr

fluorochlorobromomethane

¹A

C₁

852

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

853

CHBr₂F

dibromofluoromethane

854

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

855

AsF₃H⁺

Arsenic trifluoride, protonated

856

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

857

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

858

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

859

CHBrCHBr

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

860

CHBrCHBr

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

861

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

862

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

863

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

864

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

865

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

866

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

867

CH₂BrCH₂Cl

1-bromo-2-chloroethane

868

CH₂BrCH₂Cl

1-bromo-2-chloroethane

869

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

870

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

871

CH₂CHCH₂F

Allyl Fluoride

872

CH₂CHCH₂F

Allyl Fluoride

873

CH₃CHCHF

trans-1-Fluoro-1-propene

874

CH₂FCH₂OH

2-fluoroethanol

875

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

876

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

877

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

878

CH₂FCH₂CH₃

1-Fluoropropane

879

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

880

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

881

B₅H₉

pentaborane9

882

C₅H₄

pentatetraene

883

C₅H₆

Propellane

¹A₁

D_3h

884

C₅H₈

Bicyclo[1.1.1]pentane

885

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

886

CH₂N₄

1H-Tetrazole

¹A^'

C_s

887

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

888

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

889

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

890

C₄H₅N

Pyrrole

¹A₁

C_2v

891

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

892

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

893

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

894

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

895

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

896

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

897

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

898

B₂O₃

diboron trioxide

899

B₂O₃

diboron trioxide

900

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

901

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

902

CHOOCHO

diformyl ether

903

C₃H₃NO

Isoxazole

¹A^'

C_s

904

C₃H₃NO

Oxazole

¹A^'

C_s

905

C₃H₃NS

Thiazole

906

C₄H₄O

Furan

¹A₁

C₂

907

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

908

C₄H₄Se

selenophene

909

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

910

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

911

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

912

CH₂CHSCHCH₂

Divinyl sulfide

913

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

914

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

915

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

916

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

917

C₄H₁₀O

Methyl propyl ether

¹A

C₁

918

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

919

C₄H₉SH

1-Butanethiol

920

BrONO₂

Bromine nitrate

¹A^'

C_s

921

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

922

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

923

TiF₄

Titanium tetrafluoride

¹A₁

T_d

924

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

925

GeF₄

Germanium tetrafluoride

¹A₁

T_d

926

CCl₄

Carbon tetrachloride

¹A₁

T_d

927

CBrCl₂F

bromodichlorofluoromethane

928

CBr₂ClF

dibromochlorofluoromethane

929

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

930

CFBr₃

fluorotribromomethane

¹A₁

C_3v

931

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

932

CBr₄

Carbon tetrabromide

¹A₁

T_d

933

SiBr₄

Silicon tetrabromide

¹A₁

T_d

934

GeBr₄

Germanium tetrabromide

935

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

936

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

937

SeF₄

Selenium tetrafluoride

938

SCl₄

Sulfur tetrachloride

939

CH₂ClCCCl

1,3-dichloropropyne

940

CHCl₂CCH

3,3-dichloropropyne

941

CHCl₂CHO

dichloroacetaldehyde

942

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

943

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

944

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

945

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

946

CH₂FCH₂CH₂F

1,3-difluoropropane

947

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

948

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

949

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

950

C₂H₂N₂O

Furazan

951

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

952

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

953

C₆H₂

hexatriyne

¹Σ_g

D_∞h

954

C₆H₆

Prismane

955

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

956

C₆H₆

Benzene

¹A_1g

D_6h

957

C₆H₆

Benzvalene

¹A₁

C_2v

958

C₆H₆

Dewar Benzene

959

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

960

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

961

C₆H₈

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

¹A^'

C_2h

962

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

963

C₆H₁₀

3-Hexyne

¹A₁

C_2v

964

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

965

C₆H₁₂

hex-1-ene

¹A^'

C_s

966

N₃P₃

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

967

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

968

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

969

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

970

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

971

C₃H₂O₃

vinylene carbonate

972

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

973

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

974

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

975

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

976

C₅H₆O

2H-Pyran

977

C₅H₆O

Pentadienal

978

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

979

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

980

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

981

C₅H₈O

Cyclopentanone

¹A

C₂

982

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

983

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

984

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

985

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

986

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

987

C₄F₂

difluorobutadiyne

988

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

989

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

990

C₂ClF₃

Ethene, chlorotrifluoro-

991

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

992

CFClCClF

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

¹A_G

C_2h

993

CFClCFCl

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

¹A₁

C_2v

994

C₂Br₄

tetrabromoethene

995

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

996

SiF₅^-

silicon pentafluoride anion

997

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

998

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

999

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1000

CHFClCHClF

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

¹A_G

C_i

1001

CHFClCHFCl

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

¹A

C₂

1002

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1003

CHCl₂CHCl₂

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

1004

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1005

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1006

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1007

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1008

C₄H₈O₂

Butanoic acid

¹A

C₁

1009

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1010

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1011

CH(CN)₃

tricyanomethane

1012

HN=C=C(CN)₂

Dicyanoketenimine

1013

C₅H₄O₂

furfural

¹A^'

OCCO cis

1014

C₅H₄O₂

furfural

¹A^'

OCCO trans

1015

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1016

C₅H₈O₂

Acetylacetone

¹A

C₂

1017

C₇H₁₀

Norbornene

1018

C₆H₁₂O

Oxepane

1019

F₂CCCF₂

tetrafluoroallene

1020

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1021

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1022

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1023

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1024

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1025

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1026

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1027

C₈H₈

cubane

¹A_1G

O_h

1028

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1029

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1030

S₄N₄

Tetrasulfur tetranitride

1031

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1032

C₅H₉NO₂

Proline

¹A

C₁

1033

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1034

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1035

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1036

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1037

C₆H₄Cl₂

1,4-dichlorobenzene

1038

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1039

C₉H₂₀

Nonane

¹A₁

C_2v

1040

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1041

C₃F₆

hexafluoropropene

1042

C₈H₁₈O

1-Octanol

1043

C₁₀H₈

Azulene

¹A₁

C_2v

1044

C₁₀H₈

naphthalene

¹A_g

D_2h

1045

C₁₀H₁₀

bullvalene

1046

C₁₀H₂₂

Decane

¹A_G

C_2h

1047

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1048

C₁₂H₈

biphenylene

¹A_g

D_2h

1049

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1050

S₂F₁₀

disulphur decafluoride

1051

C₁₃H₁₀

Fluorene

1052

C₁₄H₁₄

Bibenzyl

¹A

C₂

1053

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1054

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1055

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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Na^-	Sodium atom anion	na-
10	K^-	Potassium atom anion	k-
11	K⁺	Potassium atom cation	k+
12	Cu^-	Copper atom anion	cu-
13	Cu⁺	Copper atom cation	cu+
14	LiH^-	lithium hydride anion	lih-
15	NaH	sodium hydride	nah
16	NaH^-	sodium hydride anion	nah-
17	NaH⁺	sodium hydride cation	nah+
18	KH⁺	Potassium hydrogen cation	kh+
19	CuH	Copper monohydride	cuh
20	Be^-	Beryllium atom anion	be-
21	Mg^-	Magnesium atom anion	mg-
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn^-	Zinc atom anion	zn-
25	Zn⁺	Zinc atom cation	zn+
26	BeH^-	berylium monohydride anion	beh-
27	BeH⁺	beryllium monohydride cation	beh+
28	MgH^-	magnesium monohydride anion	mgh-
29	MgH⁺	magnesium monohydride cation	mgh+
30	CaH	Calcium monohydride	cah
31	CaH⁺	Calcium monohydride cation	cah+
32	ZnH	Zinc monohydride	znh
33	BeH₂	beryllium dihydride	beh2
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂	boron dihydride	bh2
43	BH₂^-	boron dihydride anion	bh2-
44	BH₂⁺	Boron dihydride cation	bh2+
45	AlH₂	aluminum dihydride	alh2
46	AlH₂^-	aluminum dihydride anion	alh2-
47	AlH₂⁺	aluminum dihydride cation	alh2+
48	BH₃	boron trihydride	bh3
49	BH₃^-	boron trihydride anion	bh3-
50	AlH₃⁺	aluminum trihydride cation	alh3+
51	GaH₃	Gallium trihydride	gah3
52	AlH₄^-	Aluminum tetrahydride anion	alh4-
53	C^-	Carbon atom anion	c-
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Sn	Tin atom	sn
57	Sn⁺	Tin cation	sn+
58	CH^-	methylidyne anion	ch-
59	CH⁺	Methylidyne cation	ch+
60	SiH^-	silicon monohydride anion	sih-
61	SiH₂	silicon dihydride	sih2
62	SiH₂^-	silicon dihydride anion	sih2-
63	SiH₂⁺	silicon dihydride cation	sih2+
64	GeH₂^-	germylene anion	geh2-
65	SiH₃^-	Silyl anion	sih3-
66	CD₄	methane-d4	cd4
67	CH₂D₂	methane-d2	ch2d2
68	CH₃D	methane-d	ch3d
69	CH₄⁺	Methane cation	ch4+
70	CHD₃	methane-d3	chd3
71	SiH₄⁺	Silane cation	sih4+
72	SnH₄	Stannane	snh4
73	N^-	Nitrogen atom anion	n-
74	P^-	Phosphorus atom anion	p-
75	P⁺	Phosphorus atom cation	p+
76	Sb	Antimony atom	sb
77	NH	Imidogen	nh
78	NH^-	Imidogen anion	nh-
79	NH⁺	imidogen cation	nh+
80	PH^-	phosphorus monohydride anion	ph-
81	PH⁺	phosphorus monohydride cation	ph+
82	AsH⁺	Arsenic monohydride cation	ash+
83	SbH	Antimony monohydride	sbh
84	ND₂	Amidogen-d2	nd2
85	NH₂^-	amino anion	nh2-
86	PH₂	Phosphino radical	ph2
87	PH₂^-	Phosphino anion	ph2-
88	PH₂⁺	Phosphino cation	ph2+
89	AsH₂	Arsenic dihydride	ash2
90	AsH₂⁺	Arsenic dihydride cation	ash2+
91	ND₃	Ammonia-d3	nd3
92	SbH₃	Stibine	sbh3
93	O^-	Oxygen atom anion	o-
94	Cr	Chromium atom	cr
95	Te	Tellurium atom	te
96	Te⁺	Tellurium atom cation	te+
97	DO	Hydroxyl-d	od
98	DS	Mercapto-d	ds
99	TeH	Telluryl radical	teh
100	D₂O	Deuterium oxide	d2o
101	D₂S	Hydrogen sulfide-d2	d2s
102	H₂S^-	Hydrogen sulfide anion	h2s-
103	H₂Te	Hydrogen Telluride	h2te
104	Mn	Manganese atom	mn
105	I	Iodine atom	iodine
106	I^-	Iodine atom anion	iodine-
107	I⁺	Iodine atom cation	iodine+
108	DF	Hydrofluoric acid-d	df
109	DCl	Hydrochloric acid-d	dcl
110	HI	Hydrogen iodide	hi
111	HI⁺	Hydrogen iodide cation	hi+
112	H₂F⁺	dihydrogen fluoride cation	h2f+
113	H₂I⁺	Iodonium	h2i+
114	Ne^-	Neon atom anion	ne-
115	Ar^-	Argon atom anion	ar-
116	Ar⁺	Argon atom cation	ar+
117	Fe	Iron atom	fe
118	Xe	Xenon atom	xe
119	NeH⁺	neon hydrogen cation	neh+
120	XeH⁺	Xenon, protonated	xeh+
121	Co	Cobalt atom	cobalt
122	Ni	Nickel atom	ni
123	Li₂	Lithium diatomic	li2
124	Li₂^-	lithium diatomic anion	li2-
125	NaLi^-	lithium sodium anion	lina-
126	NaLi⁺	lithium sodium cation	lina+
127	LiK	Lithium Potassium	lik
128	NaK	Sodium Potassium	nak
129	K₂	Potassium diatomic	k2
130	Cu₂	Copper diatomic	cu2
131	LiBe	Lithium Beryllium	libe
132	LiMg	Lithium magnesium	limg
133	NaBe	Sodium Beryllium	nabe
134	NaMg	Sodium Magnesium	namg
135	Be₂	Beryllium diatomic	be2
136	Be₂^-	Beryllium diatomic anion	be2-
137	Be₂⁺	Beryllium diatomic cation	be2+
138	Mg₂	Magnesium diatomic	mg2
139	Mg₂^-	magnesium diatomic anion	mg2-
140	Mg₂⁺	magnesium diatomic cation	mg2+
141	Ca₂	Calcium diatomic	ca2
142	B₂^-	Boron diatomic anion	b2-
143	Al₂	Aluminum diatomic	al2
144	Al₂^-	aluminum diatomic anion	al2-
145	Al₂⁺	aluminum diatomic cation	al2+
146	LiBH₄	Lithium borohydride	libh4
147	Al₂H₆	dialane	al2h6
148	LiC	Lithium Carbide	lic
149	BC	boron monocarbide	bc
150	BC^-	boron monocarbide anion	bc-
151	BC⁺	boron monocarbide cation	bc+
152	C₂^-	carbon diatomic anion	c2-
153	SiC	silicon monocarbide	sic
154	SiC^-	silicon monocarbide anion	sic-
155	SiC⁺	silicon monocarbide cation	sic+
156	Si₂	Silicon diatomic	si2
157	Si₂^-	silcon diatomic anion	si2-
158	Si₂⁺	silcon diatomic cation	si2+
159	Ge₂	Germanium diatomic	ge2
160	C₂H⁺	Ethynyl cation	c2h+
161	ZnCH₂	Zinc methylene	znch2
162	CCH₂	vinylidene	vinylidene
163	CuCH₃	monomethyl copper	cuch3
164	ZnCH₃	Zinc monomethyl	znch3
165	CH₃CH	methylmethylene	ch3ch
166	CH₂SiH₂	silaethylene	ch2sih2
167	C₂H₅^-	Ethyl anion	c2h5-
168	C₂H₅⁺	Ethyl cation	c2h5+
169	C₂H₆⁺	ethane cation	c2h6+
170	CH₃SiH₃	methyl silane	ch3sih3
171	GeH₃CH₃	methyl germane	geh3ch3
172	C₂H₇⁺	Ethane, protonated	c2h7+
173	LiN⁺	Lithium Nitride cation	lin+
174	BeN	Beryllium mononitride	ben
175	BeN^-	Beryllium mononitride anion	ben-
176	BN^-	boron nitride anion	bn-
177	AlN^-	aluminum mononitride anion	aln-
178	AlN⁺	aluminum mononitride cation	aln+
179	GaN	Gallium mononitride	gan
180	BN⁺	boron nitride cation	bn+
181	AlN	Aluminum nitride	aln
182	CN⁺	Cyano cation	cn+
183	CP	Carbon monophosphide	cp
184	CP^-	carbon monophosphide anion	cp-
185	CP⁺	carbon monophosphide cation	cp+
186	SiN	Silicon nitride	sin
187	SiN^-	silicon mononitride anion	sin-
188	SiN⁺	silicon mononitride cation	sin+
189	SiP^-	Silicon monophosphide anion	sip-
190	SiP⁺	Silicon monophosphide cation	sip+
191	TiN	Titanium mononitride	tin
192	N₂⁺	diatomic nitrogen cation	n2+
193	PN^-	phosphorus nitride anion	pn-
194	PN⁺	phosphorus nitride cation	pn+
195	P₂	Phosphorus diatomic	p2
196	P₂^-	phosphorus diatomic anion	p2-
197	P₂⁺	phosphorus diatomic cation	p2+
198	AsN	Arsenic mononitride	asn
199	AsP	Arsenic monophosphide	asp
200	SbN	Antimony nitride	sbn
201	As₂	Arsenic diatomic	as2
202	HNB	hydrogen nitrogen boron	hnb
203	HNC	hydrogen isocyanide	hnc
204	HCN^-	Hydrogen cyanide anion	hcn-
205	HCP	Phosphaethyne	hcp
206	NNH	Dinitrogen monohydride	nnh
207	HPO	Hydrogen phosphorus oxide	hpo
208	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
209	CNH₂	Aminomethylidyne radical	cnh2
210	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
211	H₂CN	Dihydrogen cyanide radical	h2cn
212	H₂CN⁺	hydrocyanonium cation	h2cn+
213	HCNH	methyleneazane	hcnh
214	HCNH⁺	N-protonated HCN	hcnh+
215	CH₂PH	Phosphaethene	ch3p
216	P₂H₄	Diphosphine	p2h4
217	CH₃PH₂	Methyl phosphine	ch3ph2
218	CH₃NH₃⁺	protonated methylamine	ch3nh3+
219	NH₃NH₃	Ammonia Dimer	nh3nh3
220	LiO^-	lithium oxide anion	lio-
221	LiO⁺	lithium oxide cation	lio+
222	NaO^-	sodium oxide anion	nao-
223	NaO⁺	sodium oxide cation	nao+
224	CuO	Copper Monoxide	cuo
225	BeO	beryllium oxide	beo
226	BeO^-	Beryllium monoxide anion	beo-
227	BeO⁺	Beryllium monoxide cation	beo+
228	BeS	beryllium sulfide	bes
229	MgO	magnesium oxide	mgo
230	MgO^-	magnesium oxide anion	mgo-
231	MgO⁺	magnesium oxide cation	mgo+
232	MgS	magnesium sulfide	mgs
233	MgS^-	magnesium sulfide anion	mgs-
234	MgS⁺	magnesium sulfide cation	mgs+
235	ZnO	zinc monoxide	zno
236	ZnS	Zinc sulfide	zns
237	BeS^-	Beryllium monosulfide anion	bes-
238	BeS⁺	Beryllium monosulfide cation	bes+
239	BO^-	boron monoxide anion	bo-
240	AlO	Aluminum monoxide	alo
241	AlO^-	Aluminum monoxide anion	alo-
242	AlO⁺	aluminum monoxide cation	alo+
243	BS	boron sulfide	bs
244	BS^-	boron monosulfide anion	bs-
245	BS⁺	boron monosulfide cation	bs+
246	AlS	Aluminum sulfide	als
247	AlS^-	aluminum monosulfide anion	als-
248	AlS⁺	aluminum monosulfide cation	als+
249	BO⁺	boron monoxide cation	bo+
250	CS	carbon monosulfide	cs
251	CS^-	carbon monosulfide anion	cs-
252	CS⁺	carbon monosulfide cation	cs+
253	SiO^-	silicon monoxide anion	sio-
254	SiO⁺	silicon monoxide cation	sio+
255	SiS^-	silicon monosulfide anion	sis-
256	SiS⁺	silicon monosulfide cation	sis+
257	CSe^-	Carbon monoselenide anion	cse-
258	CSe⁺	Carbon monoselenide cation	cse+
259	NS^-	nitrogen sulfide anion	ns-
260	NS⁺	nitrogen sulfide cation	ns+
261	PO^-	phosphorus monoxide anion	po-
262	PO⁺	phosphorus monoxide cation	po+
263	PS^-	phosphorus monosulfide anion	ps-
264	PS⁺	phosphorus monosulfide cation	ps+
265	AsO	Arsenic monoxide	aso
266	O₂⁺	diatomic oxygen cation	o2+
267	SO^-	sulfur monoxide anion	so-
268	S₂^-	sulfur diatomic anion	s2-
269	S₂⁺	sulfur diatomic cation	s2+
270	SeO^-	selenium monoxide anion	seo-
271	SeO⁺	selenium monoxide cation	seo+
272	SeS	Selenium monosulfide	ses
273	SeS^-	selenium monosulfide anion	ses-
274	SeS⁺	selenium monosulfide cation	ses+
275	TeO	Tellurium monoxide	teo
276	Se₂^-	selenium diatomic anion	se2-
277	Se₂⁺	selenium diatomic cation	se2+
278	Te₂	Tellurium diatomic	te2
279	NaOH	sodium hydroxide	naoh
280	MgOH	magnesium hydroxide	mgoh
281	CaOH	Calcium monohydroxide	caoh
282	HCS	Thioformyl radical	hcs
283	HCS^-	Thioformyl anion	hcs-
284	HCS⁺	Thioformyl cation	hcs+
285	HNO^-	Nitrosyl hydride anion	hno-
286	HNS	Sulfur imide	hns
287	HNS^-	Sulfur imide anion	hns-
288	HO₂^-	Hydroperoxy anion	ho2-
289	HS₂	Thiosulfeno radical	hs2
290	HOCH	hydroxycarbene	hoch
291	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
292	CH₃O	Methoxy radical	ch3o
293	CH₃S	thiomethoxy	ch3s
294	NH₃O	Ammonia Oxide	nh3o
295	H₂POH	Phosphinous acid	h2poh
296	H₃PO	Phosphine oxide	h3po
297	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
298	CH₃SeH	Methane selenol	ch3seh
299	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
300	H₂ONH₃	Water Ammonia Dimer	h2onh3
301	LiCl^-	lithium chloride anion	licl-
302	LiCl⁺	lithium chloride cation	licl+
303	NaF^-	sodium fluoride anion	naf-
304	KF	Potassium Fluoride	kf
305	NaCl^-	sodium chloride anion	nacl-
306	NaCl⁺	sodium chloride cation	nacl+
307	KCl	Potassium Chloride	kcl
308	CuF	Copper monofluoride	cuf
309	LiBr^-	lithium bromide anion	libr-
310	LiBr⁺	lithium bromide cation	libr+
311	CuCl	Copper monochloride	cucl
312	NaBr	Sodium Bromide	nabr
313	NaBr^-	sodium bromide anion	nabr-
314	NaBr⁺	sodium bromide cation	nabr+
315	KBr	Potassium Bromide	kbr
316	LiI	Lithium Iodide	lii
317	NaI	Sodium Iodide	nai
318	KI	Potassium Iodide	ki
319	LiF^-	lithium fluoride anion	lif-
320	BeF	Beryllium monofluoride	bef
321	BeF^-	Beryllium monofluoride anion	bef-
322	BeF⁺	Beryllium monofluoride cation	bef+
323	BeCl	beryllium monochloride	becl
324	MgF	Magnesium monofluoride	mgf
325	MgF^-	magnesium fluoride anion	mgf-
326	CaF	Calcium monofluoride	caf
327	MgCl	magnesium monochloride	mgcl
328	MgCl^-	magnesium monochloride anion	mgcl-
329	MgCl⁺	magnesium monochloride cation	mgcl+
330	CaCl	calcium monochloride	cacl
331	ZnF^-	Zinc monofluoride anion	znf-
332	ZnF⁺	Zinc monofluoride cation	znf+
333	ZnCl	Zinc monochloride	zncl
334	BeCl^-	beryllium monochloride anion	becl-
335	BeCl⁺	beryllium monochloride cation	becl+
336	BF^-	Boron monofluoride anion	bf-
337	BF⁺	Boron monofluoride cation	bf+
338	AlF^-	Aluminum monofluoride anion	alf-
339	AlF⁺	Aluminum monofluoride cation	alf+
340	BCl	boron monochloride	bcl
341	BCl^-	boron monochloride anion	bcl-
342	BCl⁺	boron monochloride cation	bcl+
343	AlCl	Aluminum monochloride	alcl
344	AlCl^-	aluminum monochloride anion	alcl-
345	AlCl⁺	aluminum monochloride cation	alcl+
346	BBr	Boron monobromide	bbr
347	AlI	Aluminum monoiodide	ali
348	CF^-	carbon monofluoride anion	cf-
349	CF⁺	carbon monofluoride cation	cf+
350	CCl	carbon monochloride	ccl
351	CCl^-	carbon monochloride anion	ccl-
352	CCl⁺	carbon monochloride cation	ccl+
353	SiF^-	silicon monofluoride anion	sif-
354	SiCl^-	silicon monochloride anion	sicl-
355	SiCl⁺	silicon monochloride cation	sicl+
356	NF	nitrogen fluoride	nf
357	NF^-	nitrogen monofluorine anion	nf-
358	NF⁺	nitrogen monofluoirde cation	nf+
359	NCl^-	nitrogen monochloride anion	ncl-
360	NCl⁺	nitrogen monochloride cation	ncl+
361	PF	phosphorus monofluoride	pf
362	PF^-	phosphorus monofluoride anion	pf-
363	PF⁺	phosphorus monofluoride cation	pf+
364	PCl	phosphorus chloride	pcl
365	PCl^-	phosphorus monochloride anion	pcl-
366	PCl⁺	phosphorus monochloride cation	pcl+
367	NBr	nitrogen monobromide	nbr
368	SbF	Antimony monofluoride	sbf
369	SbCl	Antimony monochloride	sbcl
370	FO^-	flourine oxide anion	fo-
371	FO⁺	fluorine monoxide cation	fo+
372	ClO^-	chlorine monoxide anion	clo-
373	SF^-	sulfur monofluoride anion	sf-
374	SCl^-	sulfur monochloride anion	scl-
375	BrO^-	Bromine monoxide anion	bro-
376	IO	Iodine monoxide	io
377	ClF^-	clorine monofluoride anion	clf-
378	Cl₂^-	chlorine diatomic anion	cl2-
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	hobr
392	HOBr⁺	Hypobromous acid cation	hobr+
393	HOI	Hypoiodous acid	hoi
394	FHF	Hydrogen difluoride	fhf
395	FHF^-	Hydrogen difluoride anion	fhf-
396	NH₂F	monofluoroamine	nh2f
397	H₂F₂	Hydrogen fluoride dimer	h2f2
398	CD₃F	methylfluoride-d3	cd3f
399	CD₃Cl	methyl chloride d3	cd3cl
400	CH₃I	methyl iodide	ch3i
401	SiH₃I	Silyl Iodide	sih3i
402	Ne₂	Neon diatomic	ne2
403	C₃⁺	carbon trimer cation	c3+
404	C₃H₃	Propargyl radical	propargyl
405	C₃H₃^-	Propargyl anion	c3h3-
406	C₃H₃⁺	cyclopropenyl cation	cpr+
407	C₃H₃⁺	Propargyl cation	c3h3+
408	C₃H₅⁺	Allyl cation	allyl+
409	CH₃CHCH	1-propenyl radical	ch3chch
410	Zn(CH₃)₂	dimethyl zinc	dmz
411	SiH₂(CH₃)₂	dimethylsilane	dms
412	CuCN	Copper cyanide	cucn
413	CN₂	3H-Diazirin-3-ylidene	cn2
414	NCN	Cyanoimidogen	ncn
415	N₃^-	azide anion	n3-
416	HCNN	diazomethyl radical	hcnn
417	CH₂N₂	diazirine	ch2n2
418	CH₂NN	diazomethane	ch2nn
419	CH₃CN⁺	Acetonitrile cation	ch3cn+
420	CH₃NC	methyl isocyanide	ch3nc
421	CH₃CHN	methylmethaniminyl radical	ch3chn
422	NHCHNH₂	aminomethanimine	cn2h4
423	C₂H₅N	Aziridine	c2h5n
424	CH₂CHNH₂	aminoethene	aminoethene
425	CH₂NCH₃	N-methylmethanimine	nmm
426	CH₃CHNH	ethanimine	ethanimine
427	NH₂BHNH₂	diaminoborane	nh2bhnh2
428	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
429	CH₃NHCH₃	Dimethylamine	ch3nhch3
430	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
431	Li₂O⁺	dilithium oxide cation	li2o+
432	CNO^-	fulminate	cno-
433	NCO^-	cyanate	nco-
434	SCN	thiocyanato radical	scn
435	SCN^-	thiocyanide anion	scn-
436	BO₂	Boron dioxide	bo2
437	BO₂^-	Boron dioxide anion	bo2-
438	BO₂⁺	Boron dioxide cation	bo2+
439	N₂O⁺	Nitrous oxide cation	n2o+
440	NNS	Nitrogen sulfide	nns
441	PPO	Phosphorus oxide phosphide	ppo
442	CO₂^-	Carbon dioxide anion	co2-
443	CO₂⁺	Carbon dioxide cation	co2+
444	OCS⁺	Carbonyl sulfide cation	cos+
445	SiO₂	silicon dioxide	sio2
446	CS₂^-	Carbon disulfide anion	cs2-
447	CS₂⁺	Carbon disulfide cation	cs2+
448	GeS₂	Germanium disulfide	ges2
449	SCTe	Carbon sulfide Telluride	scte
450	NO₂^-	Nitrogen dioxide anion	no2-
451	PO₂	Phosphorus dioxide	po2
452	PO₂^-	Phosphorus dioxide anion	po2-
453	PO₂⁺	Phosphorus dioxide cation	po2+
454	AsO₂	Aresenic dioxide	aso2
455	O₃^-	Ozone anion	o3-
456	O₃⁺	Ozone cation	o3+
457	SO₂^-	Sulfur dioxide anion	so2-
458	SO₂⁺	Sulfur dioxide cation	so2+
459	S₃^-	Sulfur trimer anion	s3-
460	TeO₂	Tellurium Dioxide	teo2
461	CS₂H⁺	Carbon disulfide, protonated	cs2h+
462	HNCO	Isocyanic acid	hnco
463	HOCN	cyanic acid	hocn
464	HCO₂^-	formate anion	hco2-
465	HNNO	nitrosoazane	hnno
466	HCOO	formate neutral radical	hcoo
467	HOCO⁺	Hydrocarboxyl cation	hoco+
468	HNO₂	Nitrous acid	hno2
469	HNO₂⁺	nitrous acid cation	hno2+
470	CH₂CO⁺	Ketene cation	ch2co+
471	HCCOH	ethynol	hccoh
472	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
473	CH₂O₂	Dioxirane	diox
474	H₂O₃	Hydrogen trioxide	h2o3
475	NaOCH₃	Sodium methoxide	naoch3
476	CH₂CHO	Vinyloxy radical	ch2cho
477	CH₃CO	Acetyl radical	ch3co
478	CH₃CO^-	Acetyl anion	ch3co-
479	CH₃CO⁺	acetyl cation	ch3co+
480	CHONH₂	formamide	formamide
481	CH₂OOH	CH2OOH radical	ch2ooh
482	CH₃OO	methylperoxy radical	ch3oo
483	CH₃OO^-	methylperoxy anion	ch3oo-
484	CH₃OO⁺	methylperoxy cation	ch3oo+
485	CH₂CHOH	ethenol	ch2choh
486	H₂CONH₂⁺	protonated formamide	h2conh2+
487	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
488	CH₂(OH)₂	methanediol	ch2o2h2
489	CH₃OOH	Methyl peroxide	ch3ooh
490	H₂OH₂CO	water formaldehyde dimer	h2oh2co
491	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
492	CH₃CH₂O	Ethoxy radical	ethoxy
493	CH₃OCH₂	methoxymethyl radical	ch3och2
494	CH₃OHH₂O	methanol water dimer	ch3ohh2o
495	H₂OCH₃OH	water methanol dimer	h2och3oh
496	ZnF₂	Zinc difluoride	znf2
497	FCN	Cyanogen fluoride	fcn
498	ClCN	chlorocyanogen	clcn
499	ICN	Cyanogen iodide	icn
500	BeF₂	Beryllium fluoride	bef2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

nah+

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

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

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

100

D₂O

Deuterium oxide

d2o

101

D₂S

Hydrogen sulfide-d2

d2s

102

H₂S^-

Hydrogen sulfide anion

h2s-

103

H₂Te

Hydrogen Telluride

h2te

104

Manganese atom

105

Iodine atom

iodine

106

I^-

Iodine atom anion

iodine-

107

I⁺

Iodine atom cation

iodine+

108

Hydrofluoric acid-d

109

DCl

Hydrochloric acid-d

dcl

110

Hydrogen iodide

111

HI⁺

Hydrogen iodide cation

hi+

112

H₂F⁺

dihydrogen fluoride cation

h2f+

113

H₂I⁺

Iodonium

h2i+

114

Ne^-

Neon atom anion

ne-

115

Ar^-

Argon atom anion

ar-

116

Ar⁺

Argon atom cation

ar+

117

Iron atom

118

Xenon atom

119

NeH⁺

neon hydrogen cation

neh+

120

XeH⁺

Xenon, protonated

xeh+

121

Cobalt atom

cobalt

122

Nickel atom

123

Li₂

Lithium diatomic

li2

124

Li₂^-

lithium diatomic anion

li2-

125

NaLi^-

lithium sodium anion

lina-

126

NaLi⁺

lithium sodium cation

lina+

127

LiK

Lithium Potassium

lik

128

NaK

Sodium Potassium

nak

129

K₂

Potassium diatomic

130

Cu₂

Copper diatomic

cu2

131

LiBe

Lithium Beryllium

libe

132

LiMg

Lithium magnesium

limg

133

NaBe

Sodium Beryllium

nabe

134

NaMg

Sodium Magnesium

namg

135

Be₂

Beryllium diatomic

be2

136

Be₂^-

Beryllium diatomic anion

be2-

137

Be₂⁺

Beryllium diatomic cation

be2+

138

Mg₂

Magnesium diatomic

mg2

139

Mg₂^-

magnesium diatomic anion

mg2-

140

Mg₂⁺

magnesium diatomic cation

mg2+

141

Ca₂

Calcium diatomic

ca2

142

B₂^-

Boron diatomic anion

b2-

143

Al₂

Aluminum diatomic

al2

144

Al₂^-

aluminum diatomic anion

al2-

145

Al₂⁺

aluminum diatomic cation

al2+

146

LiBH₄

Lithium borohydride

libh4

147

Al₂H₆

dialane

al2h6

148

LiC

Lithium Carbide

lic

149

boron monocarbide

150

BC^-

boron monocarbide anion

bc-

151

BC⁺

boron monocarbide cation

bc+

152

C₂^-

carbon diatomic anion

c2-

153

SiC

silicon monocarbide

sic

154

SiC^-

silicon monocarbide anion

sic-

155

SiC⁺

silicon monocarbide cation

sic+

156

Si₂

Silicon diatomic

si2

157

Si₂^-

silcon diatomic anion

si2-

158

Si₂⁺

silcon diatomic cation

si2+

159

Ge₂

Germanium diatomic

ge2

160

C₂H⁺

Ethynyl cation

c2h+

161

ZnCH₂

Zinc methylene

znch2

162

CCH₂

vinylidene

163

CuCH₃

monomethyl copper

cuch3

164

ZnCH₃

Zinc monomethyl

znch3

165

CH₃CH

methylmethylene

ch3ch

166

CH₂SiH₂

silaethylene

ch2sih2

167

C₂H₅^-

Ethyl anion

c2h5-

168

C₂H₅⁺

Ethyl cation

c2h5+

169

C₂H₆⁺

ethane cation

c2h6+

170

CH₃SiH₃

methyl silane

ch3sih3

171

GeH₃CH₃

methyl germane

geh3ch3

172

C₂H₇⁺

Ethane, protonated

c2h7+

173

LiN⁺

Lithium Nitride cation

lin+

174

BeN

Beryllium mononitride

ben

175

BeN^-

Beryllium mononitride anion

ben-

176

BN^-

boron nitride anion

bn-

177

AlN^-

aluminum mononitride anion

aln-

178

AlN⁺

aluminum mononitride cation

aln+

179

GaN

Gallium mononitride

gan

180

BN⁺

boron nitride cation

bn+

181

AlN

Aluminum nitride

aln

182

CN⁺

Cyano cation

cn+

183

Carbon monophosphide

184

CP^-

carbon monophosphide anion

cp-

185

CP⁺

carbon monophosphide cation

cp+

186

SiN

Silicon nitride

sin

187

SiN^-

silicon mononitride anion

sin-

188

SiN⁺

silicon mononitride cation

sin+

189

SiP^-

Silicon monophosphide anion

sip-

190

SiP⁺

Silicon monophosphide cation

sip+

191

TiN

Titanium mononitride

tin

192

N₂⁺

diatomic nitrogen cation

n2+

193

PN^-

phosphorus nitride anion

pn-

194

PN⁺

phosphorus nitride cation

pn+

195

P₂

Phosphorus diatomic

196

P₂^-

phosphorus diatomic anion

p2-

197

P₂⁺

phosphorus diatomic cation

p2+

198

AsN

Arsenic mononitride

asn

199

AsP

Arsenic monophosphide

asp

200

SbN

Antimony nitride

sbn

201

As₂

Arsenic diatomic

as2

202

HNB

hydrogen nitrogen boron

hnb

203

HNC

hydrogen isocyanide

hnc

204

HCN^-

Hydrogen cyanide anion

hcn-

205

HCP

Phosphaethyne

hcp

206

NNH

Dinitrogen monohydride

nnh

207

HPO

Hydrogen phosphorus oxide

hpo

208

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

209

CNH₂

Aminomethylidyne radical

cnh2

210

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

211

H₂CN

Dihydrogen cyanide radical

h2cn

212

H₂CN⁺

hydrocyanonium cation

h2cn+

213

HCNH

methyleneazane

hcnh

214

HCNH⁺

N-protonated HCN

hcnh+

215

CH₂PH

Phosphaethene

ch3p

216

P₂H₄

Diphosphine

p2h4

217

CH₃PH₂

Methyl phosphine

ch3ph2

218

CH₃NH₃⁺

protonated methylamine

ch3nh3+

219

NH₃NH₃

Ammonia Dimer

nh3nh3

220

LiO^-

lithium oxide anion

lio-

221

LiO⁺

lithium oxide cation

lio+

222

NaO^-

sodium oxide anion

nao-

223

NaO⁺

sodium oxide cation

nao+

224

CuO

Copper Monoxide

cuo

225

BeO

beryllium oxide

beo

226

BeO^-

Beryllium monoxide anion

beo-

227

BeO⁺

Beryllium monoxide cation

beo+

228

BeS

beryllium sulfide

bes

229

MgO

magnesium oxide

mgo

230

MgO^-

magnesium oxide anion

mgo-

231

MgO⁺

magnesium oxide cation

mgo+

232

MgS

magnesium sulfide

mgs

233

MgS^-

magnesium sulfide anion

mgs-

234

MgS⁺

magnesium sulfide cation

mgs+

235

ZnO

zinc monoxide

zno

236

ZnS

Zinc sulfide

zns

237

BeS^-

Beryllium monosulfide anion

bes-

238

BeS⁺

Beryllium monosulfide cation

bes+

239

BO^-

boron monoxide anion

bo-

240

AlO

Aluminum monoxide

alo

241

AlO^-

Aluminum monoxide anion

alo-

242

AlO⁺

aluminum monoxide cation

alo+

243

boron sulfide

244

BS^-

boron monosulfide anion

bs-

245

BS⁺

boron monosulfide cation

bs+

246

AlS

Aluminum sulfide

als

247

AlS^-

aluminum monosulfide anion

als-

248

AlS⁺

aluminum monosulfide cation

als+

249

BO⁺

boron monoxide cation

bo+

250

carbon monosulfide

251

CS^-

carbon monosulfide anion

cs-

252

CS⁺

carbon monosulfide cation

cs+

253

SiO^-

silicon monoxide anion

sio-

254

SiO⁺

silicon monoxide cation

sio+

255

SiS^-

silicon monosulfide anion

sis-

256

SiS⁺

silicon monosulfide cation

sis+

257

CSe^-

Carbon monoselenide anion

cse-

258

CSe⁺

Carbon monoselenide cation

cse+

259

NS^-

nitrogen sulfide anion

ns-

260

NS⁺

nitrogen sulfide cation

ns+

261

PO^-

phosphorus monoxide anion

po-

262

PO⁺

phosphorus monoxide cation

po+

263

PS^-

phosphorus monosulfide anion

ps-

264

PS⁺

phosphorus monosulfide cation

ps+

265

AsO

Arsenic monoxide

aso

266

O₂⁺

diatomic oxygen cation

o2+

267

SO^-

sulfur monoxide anion

so-

268

S₂^-

sulfur diatomic anion

s2-

269

S₂⁺

sulfur diatomic cation

s2+

270

SeO^-

selenium monoxide anion

seo-

271

SeO⁺

selenium monoxide cation

seo+

272

SeS

Selenium monosulfide

ses

273

SeS^-

selenium monosulfide anion

ses-

274

SeS⁺

selenium monosulfide cation

ses+

275

TeO

Tellurium monoxide

teo

276

Se₂^-

selenium diatomic anion

se2-

277

Se₂⁺

selenium diatomic cation

se2+

278

Te₂

Tellurium diatomic

te2

279

NaOH

sodium hydroxide

naoh

280

MgOH

magnesium hydroxide

mgoh

281

CaOH

Calcium monohydroxide

caoh

282

HCS

Thioformyl radical

hcs

283

HCS^-

Thioformyl anion

hcs-

284

HCS⁺

Thioformyl cation

hcs+

285

HNO^-

Nitrosyl hydride anion

hno-

286

HNS

Sulfur imide

hns

287

HNS^-

Sulfur imide anion

hns-

288

HO₂^-

Hydroperoxy anion

ho2-

289

HS₂

Thiosulfeno radical

hs2

290

HOCH

hydroxycarbene

hoch

291

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

292

CH₃O

Methoxy radical

ch3o

293

CH₃S

thiomethoxy

ch3s

294

NH₃O

Ammonia Oxide

nh3o

295

H₂POH

Phosphinous acid

h2poh

296

H₃PO

Phosphine oxide

h3po

297

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

298

CH₃SeH

Methane selenol

ch3seh

299

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

300

H₂ONH₃

Water Ammonia Dimer

h2onh3

301

LiCl^-

lithium chloride anion

licl-

302

LiCl⁺

lithium chloride cation

licl+

303

NaF^-

sodium fluoride anion

naf-

304

Potassium Fluoride

305

NaCl^-

sodium chloride anion

nacl-

306

NaCl⁺

sodium chloride cation

nacl+

307

KCl

Potassium Chloride

kcl

308

CuF

Copper monofluoride

cuf

309

LiBr^-

lithium bromide anion

libr-

310

LiBr⁺

lithium bromide cation

libr+

311

CuCl

Copper monochloride

cucl

312

NaBr

Sodium Bromide

nabr

313

NaBr^-

sodium bromide anion

nabr-

314

NaBr⁺

sodium bromide cation

nabr+

315

KBr

Potassium Bromide

kbr

316

LiI

Lithium Iodide

lii

317

NaI

Sodium Iodide

nai

318

Potassium Iodide

319

LiF^-

lithium fluoride anion

lif-

320

BeF

Beryllium monofluoride

bef

321

BeF^-

Beryllium monofluoride anion

bef-

322

BeF⁺

Beryllium monofluoride cation

bef+

323

BeCl

beryllium monochloride

becl

324

MgF

Magnesium monofluoride

mgf

325

MgF^-

magnesium fluoride anion

mgf-

326

CaF

Calcium monofluoride

caf

327

MgCl

magnesium monochloride

mgcl

328

MgCl^-

magnesium monochloride anion

mgcl-

329

MgCl⁺

magnesium monochloride cation

mgcl+

330

CaCl

calcium monochloride

cacl

331

ZnF^-

Zinc monofluoride anion

znf-

332

ZnF⁺

Zinc monofluoride cation

znf+

333

ZnCl

Zinc monochloride

zncl

334

BeCl^-

beryllium monochloride anion

becl-

335

BeCl⁺

beryllium monochloride cation

becl+

336

BF^-

Boron monofluoride anion

bf-

337

BF⁺

Boron monofluoride cation

bf+

338

AlF^-

Aluminum monofluoride anion

alf-

339

AlF⁺

Aluminum monofluoride cation

alf+

340

BCl

boron monochloride

bcl

341

BCl^-

boron monochloride anion

bcl-

342

BCl⁺

boron monochloride cation

bcl+

343

AlCl

Aluminum monochloride

alcl

344

AlCl^-

aluminum monochloride anion

alcl-

345

AlCl⁺

aluminum monochloride cation

alcl+

346

BBr

Boron monobromide

bbr

347

AlI

Aluminum monoiodide

ali

348

CF^-

carbon monofluoride anion

cf-

349

CF⁺

carbon monofluoride cation

cf+

350

CCl

carbon monochloride

ccl

351

CCl^-

carbon monochloride anion

ccl-

352

CCl⁺

carbon monochloride cation

ccl+

353

SiF^-

silicon monofluoride anion

sif-

354

SiCl^-

silicon monochloride anion

sicl-

355

SiCl⁺

silicon monochloride cation

sicl+

356

nitrogen fluoride

357

NF^-

nitrogen monofluorine anion

nf-

358

NF⁺

nitrogen monofluoirde cation

nf+

359

NCl^-

nitrogen monochloride anion

ncl-

360

NCl⁺

nitrogen monochloride cation

ncl+

361

phosphorus monofluoride

362

PF^-

phosphorus monofluoride anion

pf-

363

PF⁺

phosphorus monofluoride cation

pf+

364

PCl

phosphorus chloride

pcl

365

PCl^-

phosphorus monochloride anion

pcl-

366

PCl⁺

phosphorus monochloride cation

pcl+

367

NBr

nitrogen monobromide

nbr

368

SbF

Antimony monofluoride

sbf

369

SbCl

Antimony monochloride

sbcl

370

FO^-

flourine oxide anion

fo-

371

FO⁺

fluorine monoxide cation

fo+

372

ClO^-

chlorine monoxide anion

clo-

373

SF^-

sulfur monofluoride anion

sf-

374

SCl^-

sulfur monochloride anion

scl-

375

BrO^-

Bromine monoxide anion

bro-

376

Iodine monoxide

377

ClF^-

clorine monofluoride anion

clf-

378

Cl₂^-

chlorine diatomic anion

cl2-

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

hobr

392

HOBr⁺

Hypobromous acid cation

hobr+

393

HOI

Hypoiodous acid

hoi

394

FHF

Hydrogen difluoride

fhf

395

FHF^-

Hydrogen difluoride anion

fhf-

396

NH₂F

monofluoroamine

nh2f

397

H₂F₂

Hydrogen fluoride dimer

h2f2

398

CD₃F

methylfluoride-d3

cd3f

399

CD₃Cl

methyl chloride d3

cd3cl

400

CH₃I

methyl iodide

ch3i

401

SiH₃I

Silyl Iodide

sih3i

402

Ne₂

Neon diatomic

ne2

403

C₃⁺

carbon trimer cation

c3+

404

C₃H₃

Propargyl radical

propargyl

405

C₃H₃^-

Propargyl anion

c3h3-

406

C₃H₃⁺

cyclopropenyl cation

cpr+

407

C₃H₃⁺

Propargyl cation

c3h3+

408

C₃H₅⁺

Allyl cation

allyl+

409

CH₃CHCH

1-propenyl radical

ch3chch

410

Zn(CH₃)₂

dimethyl zinc

dmz

411

SiH₂(CH₃)₂

dimethylsilane

dms

412

CuCN

Copper cyanide

cucn

413

CN₂

3H-Diazirin-3-ylidene

cn2

414

NCN

Cyanoimidogen

ncn

415

N₃^-

azide anion

n3-

416

HCNN

diazomethyl radical

hcnn

417

CH₂N₂

diazirine

ch2n2

418

CH₂NN

diazomethane

ch2nn

419

CH₃CN⁺

Acetonitrile cation

ch3cn+

420

CH₃NC

methyl isocyanide

ch3nc

421

CH₃CHN

methylmethaniminyl radical

ch3chn

422

NHCHNH₂

aminomethanimine

cn2h4

423

C₂H₅N

Aziridine

c2h5n

424

CH₂CHNH₂

aminoethene

425

CH₂NCH₃

N-methylmethanimine

nmm

426

CH₃CHNH

ethanimine

427

NH₂BHNH₂

diaminoborane

nh2bhnh2

428

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

429

CH₃NHCH₃

Dimethylamine

ch3nhch3

430

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

431

Li₂O⁺

dilithium oxide cation

li2o+

432

CNO^-

fulminate

cno-

433

NCO^-

cyanate

nco-

434

SCN

thiocyanato radical

scn

435

SCN^-

thiocyanide anion

scn-

436

BO₂

Boron dioxide

bo2

437

BO₂^-

Boron dioxide anion

bo2-

438

BO₂⁺

Boron dioxide cation

bo2+

439

N₂O⁺

Nitrous oxide cation

n2o+

440

NNS

Nitrogen sulfide

nns

441

PPO

Phosphorus oxide phosphide

ppo

442

CO₂^-

Carbon dioxide anion

co2-

443

CO₂⁺

Carbon dioxide cation

co2+

444

OCS⁺

Carbonyl sulfide cation

cos+

445

SiO₂

silicon dioxide

sio2

446

CS₂^-

Carbon disulfide anion

cs2-

447

CS₂⁺

Carbon disulfide cation

cs2+

448

GeS₂

Germanium disulfide

ges2

449

SCTe

Carbon sulfide Telluride

scte

450

NO₂^-

Nitrogen dioxide anion

no2-

451

PO₂

Phosphorus dioxide

po2

452

PO₂^-

Phosphorus dioxide anion

po2-

453

PO₂⁺

Phosphorus dioxide cation

po2+

454

AsO₂

Aresenic dioxide

aso2

455

O₃^-

Ozone anion

o3-

456

O₃⁺

Ozone cation

o3+

457

SO₂^-

Sulfur dioxide anion

so2-

458

SO₂⁺

Sulfur dioxide cation

so2+

459

S₃^-

Sulfur trimer anion

s3-

460

TeO₂

Tellurium Dioxide

teo2

461

CS₂H⁺

Carbon disulfide, protonated

cs2h+

462

HNCO

Isocyanic acid

hnco

463

HOCN

cyanic acid

hocn

464

HCO₂^-

formate anion

hco2-

465

HNNO

nitrosoazane

hnno

466

HCOO

formate neutral radical

hcoo

467

HOCO⁺

Hydrocarboxyl cation

hoco+

468

HNO₂

Nitrous acid

hno2

469

HNO₂⁺

nitrous acid cation

hno2+

470

CH₂CO⁺

Ketene cation

ch2co+

471

HCCOH

ethynol

hccoh

472

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

473

CH₂O₂

Dioxirane

diox

474

H₂O₃

Hydrogen trioxide

h2o3

475

NaOCH₃

Sodium methoxide

naoch3

476

CH₂CHO

Vinyloxy radical

ch2cho

477

CH₃CO

Acetyl radical

ch3co

478

CH₃CO^-

Acetyl anion

ch3co-

479

CH₃CO⁺

acetyl cation

ch3co+

480

CHONH₂

formamide

481

CH₂OOH

CH2OOH radical

ch2ooh

482

CH₃OO

methylperoxy radical

ch3oo

483

CH₃OO^-

methylperoxy anion

ch3oo-

484

CH₃OO⁺

methylperoxy cation

ch3oo+

485

CH₂CHOH

ethenol

ch2choh

486

H₂CONH₂⁺

protonated formamide

h2conh2+

487

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

488

CH₂(OH)₂

methanediol

ch2o2h2

489

CH₃OOH

Methyl peroxide

ch3ooh

490

H₂OH₂CO

water formaldehyde dimer

h2oh2co

491

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

492

CH₃CH₂O

Ethoxy radical

ethoxy

493

CH₃OCH₂

methoxymethyl radical

ch3och2

494

CH₃OHH₂O

methanol water dimer

ch3ohh2o

495

H₂OCH₃OH

water methanol dimer

h2och3oh

496

ZnF₂

Zinc difluoride

znf2

497

FCN

Cyanogen fluoride

fcn

498

ClCN

chlorocyanogen

clcn

499

ICN

Cyanogen iodide

icn

500

BeF₂

Beryllium fluoride

bef2

501

MgF₂

Magnesium fluoride

mgf2

502

BeCl₂

Beryllium chloride

becl2

503

MgCl₂

Magnesium dichloride

mgcl2

504

CaCl₂

Calcium Chloride

cacl2

505

ZnCl₂

Zinc dichloride

zncl2

506

CaF₂

Calcium difluoride

caf2

507

BrNO

Nitrosyl bromide

brno

508

INO

Nitrosyl iodide

ino

509

CF₂^-

Difluoromethylene anion

cf2-

510

CF₂⁺

Difluoromethylene cation

cf2+

511

CCl₂

dichloromethylene

ccl2

512

CCl₂^-

dichloromethylene anion

ccl2-

513

CCl₂⁺

dichloromethylene cation

ccl2+

514

SiCl₂

Dichlorosilylene

sicl2

515

GeF₂

Germanium difluoride

gef2

516

FOO

Dioxygen monofluoride radical

foo

517

ClOO

chloroperoxy radical

cloo

518

ClOO⁺

chloroperoxy cation

cloo+

519

OClO⁺

Chlorine dioxide cation

oclo+

520

ClS₂

Sulfur chloride

cls2

521

NF₂

Difluoroamino radical

nf2

522

NF₂⁺

Difluoroamino cation

nf2+

523

F₂O

Difluorine monoxide

f2o

524

SF₂^-

sulfur difluoride anion

sf2-

525

SF₂⁺

sulfur difluoride cation

sf2+

526

Cl₂O

Dichlorine monoxide

cl2o

527

SCl₂

Sulfur dichloride

scl2

528

BrOCl

Bromine hypochlorite

brocl

529

BrOBr

Bromine oxide

brobr

530

F₃^-

trifluoride anion

f3-

531

Cl₃^-

trichloride anion

cl3-

532

I₃^-

triiodide

i3-

533

HCCF⁺

fluoroacetylene cation

hccf+

534

HFCO

formyl fluoride

hfco

535

COHCl

Formyl chloride

cohcl

536

COHBr

Formyl bromide

cohbr

537

BHF₂

Difluoroborane

bhf2

538

BHCl₂

Borane, dichloro-

bhcl2

539

HOClO

Chlorous acid

hoclo

540

CH₂FCl

fluorochloromethane

ch2fcl

541

CH₂FI

fluoroiodomethane

ch2fi

542

CH₂ClI

chloroiodomethane

ch2cli

543

CH₂BrI

bromoiodomethane

ch2bri

544

CH₂I₂

Diiodomethane

ch2i2

545

CH₂CHF⁺

fluoroethene cation

ch2chf+

546

C₂H₃Cl

Ethene, chloro-

ch2chcl

547

C₂H₃Br

vinyl bromide

c2h3br

548

C₂H₃I

Vinyl iodide

c2h3i

549

CH₃OCl

methyl hypochlorite

ch3ocl

550

C₂H₅F

fluoroethane

c2h5f

551

CH₃CH₂Cl

Ethyl chloride

c2h5cl

552

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

553

C₂H₅I

Ethyl iodide

c2h5i

554

KrF₂

Krypton difluoride

krf2

555

XeF₂

Xenon difluoride

xef2

556

C₄⁺

Carbon tetramer cation

c4+

557

C₂H₃CCH

1-Buten-3-yne

c2h3cch

558

C₄H₄

cyclobutadiene

cbd

559

H₂CCCCH₂

Butatriene

h2cccch2

560

C₄H₆

Cyclobutene

c822355

561

C₄H₆

Methylenecyclopropane

c6142730

562

CH₂CCHCH₃

1,2-Butadiene

butad12

563

CH₂CHCHCH₂

1,3-Butadiene

c106990

564

CH₃CCCH₃

2-Butyne

c503173

565

CH₃CHCHCH₂

methylallyl radical

c4h7

566

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

567

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

568

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

569

B(CH₃)₃

trimethylborane

bme3

570

Al(CH₃)₃

trimethyl aluminum

tma

571

C(CH₃)₃

Tert-butyl radical

tbutyl

572

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

573

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

574

CH₃CH(CH₃)CH₃

Isobutane

isobutane

575

SiH(CH₃)₃

trimethylsilane

trimsi

576

C₂N₂⁺

Cyanogen cation

c2n2+

577

P₄

Phosphorus tetramer

578

HCCCN

Cyanoacetylene

hcccn

579

C₃H₃N

acrylonitrile

ch2chcn

580

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

581

CH₅N₃

Guanidine

guanidine

582

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

583

CH₆N₃⁺

guanidinium

ch6n3+

584

C₃H₇N

Cyclopropylamine

cpram

585

C₃H₇N

Azetidine

azet

586

C₂H₈N₂

Ethylenediamine

ethdiam

587

CH₃NHNHCH₃

dimethyl hydrazine

dmh

588

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

589

N(CH₃)₃

Trimethylamine

trimeam

590

As(CH₃)₃

trimethyl arsine

tmas

591

Li₂O₂

dilithium dioxide

li2o2

592

B₂O₂

Diboron dioxide

b2o2

593

CO₃

Carbon trioxide

co3

594

CO₃^--

carbonate

co3--

595

NO₃

Nitrogen trioxide

no3

596

NO₃⁺

nitrogen trioxide cation

no3+

597

SO₃^-

Sulfur trioxide anion

so3-

598

SO₃⁺

Sulfur trioxide cation

so3+

599

SeO₃

selenium trioxide

seo3

600

TeO₃

Tellurium trioxide

teo3

601

HCO₃^-

bicarbonate anion

hco3-

602

HSO₃

Hydroxysulfonyl radical

hso3

603

C₂H₂CO

cyclopropenone

c2h2co

604

HCCCHO

2-propynal

hcccho

605

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

606

H₂CO₃

Carbonic acid

h2co3

607

H₂CS₃

thiocarbonic acid

h2cs3

608

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

609

CH₃COO^-

acetate anion

ch3coo-

610

CH₃ONO

Methyl nitrite

ch3ono

611

H₃BO₃

Boric acid

h3bo3

612

H₃CO₃⁺

carbonic acid, protonated

h3co3+

613

C₃H₄O

2-Propyn-1-ol

c107197

614

C₃H₄O

allenol

c9000071

615

C₃H₄O

Cyclopropanone

cpone

616

C₃H₄O

Methylketene

c6004440

617

NH₂CONH₂⁺

Urea cation

urea+

618

NH₂CSNH₂

Thiourea

thiourea

619

C₂H₄O₂

1,3-dioxetane

c2h4o2

620

CH₃COOH

Acetic acid

ch3cooh

621

CH₃OCHO

methyl formate

ch3ocho

622

CHOCH₂OH

hydroxy acetaldehyde

haa

623

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

624

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

625

HCOOHH₂O

Formic acid water dimer

hcoohh2o

626

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

627

CH₃CONH₂

Acetamide

acetamide

628

C₂H₅OO

ethylperoxy radical

c2h5oo

629

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

630

C₃H₆O

Propylene oxide

prox

631

CH₃COCH₃^-

acetone anion

ch3coch3-

632

C₃H₆S

Thietane

thietane

633

C₃H₆S

Thiirane, methyl-

methiirane

634

CH₃CSCH₃

Thioacetone

ch3csch3

635

C₂H₆O₂

1,2-Ethanediol

ethdiol

636

CH₃OOCH₃

dimethylperoxide

dmp

637

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

638

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

639

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

640

HOCH₂CH₂NH₂

monoethanolamine

mea

641

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

642

C₃H₇SH

1-Propanethiol

prsh

643

CH₃CHSHCH₃

2-Propanethiol

isoprsh

644

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

645

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

646

Na₂F₂

Sodium Fluoride Dimer

na2f2

647

Na₂Cl₂

Disodium dichloride

na2cl2

648

C₂F₂

difluoroacetylene

c2f2

649

C₂Cl₂

dichloroacetylene

c2cl2

650

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

651

ClNO₂

Nitryl chloride

clno2

652

BrONO

Bromine nitrite

brono

653

N₂F₂

(Z)-Difluorodiazene

n2f2_z

654

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

655

COFCl

Carbonic chloride fluoride

cofcl

656

CCl₂O

Phosgene

cl2co

657

Cl₂CS

Thiophosgene

cl2cs

658

COBr₂

Carbonic dibromide

cobr2

659

BF₃^-

Borane, trifluoro- anion

bf3-

660

AlF₂Cl

Aluminum chloride difluoride

alclf2

661

AlFCl₂

Aluminum dichloride fluoride

alcl2f

662

AlCl₃

Aluminum trichloride

alcl3

663

BBr₃

Boron tribromide

bbr3

664

AlBr₃

Aluminum Bromide

albr3

665

ClO₃

Chlorine trioxide

clo3

666

ClO₃^-

chlorate anion

clo3-

667

BrO₃^-

Bromate anion

bro3-

668

CF₃

Trifluoromethyl radical

cf3

669

CCl₃

Trichloromethyl radical

ccl3

670

CCl₃^-

Trichloromethyl anion

ccl3-

671

CCl₃⁺

Trichloromethyl cation

ccl3+

672

SiCl₃

trichlorosilyl radical

sicl3

673

SiCl₃⁺

trichlorosilyl cation

sicl3+

674

FOOF

Perfluoroperoxide

foof

675

F₂SO

Thionyl Fluoride

f2so

676

FSSF

Difluorodisulfane

fssf

677

S₂F₂

Thio-thionyl fluoride

s2f2

678

SOCl₂

thionyl chloride

socl2

679

SeOCl₂

selenium oxychloride

seocl2

680

NF₃^-

Nitrogen trifluoride anion

nf3-

681

NF₃⁺

Nitrogen trifluoride cation

nf3+

682

PF₃

Phosphorus trifluoride

pf3

683

AsF₃

Arsenic trifluoride

asf3

684

PCl₃

Phosphorus trichloride

pcl3

685

SbF₃

Antimony Trifluoride

sbf3

686

SbCl₃

Antimony Trichloride

sbcl3

687

PBr₃

Phosphorus tribromide

pbr3

688

AsBr₃

Arsenic tribromide

asbr3

689

NI₃

Nitrogen triiodide

ni3

690

PI₃

Phosphorus triiodide

pi3

691

ClSSCl

Disulfur dichloride

s2cl2

692

SF₃

Sulfur trifluoride

sf3

693

BrF₃

Bromine trifluoride

brf3

694

IF₃

iodone trifluoride

if3

695

CHF₂Cl

difluorochloromethane

chf2cl

696

CHFCl₂

fluorodichloromethane

chfcl2

697

CDCl₃

trichloromethane-d

cdcl3

698

SiHCl₃

Trichlorosilane

sihcl3

699

CHF₂I

difluoroiodomethane

chf2i

700

CHFClI

fluorochloroiodomethane

chfcli

701

CHCl₂I

dichloroiodomethane

chcl2i

702

CHClBr₂

Methane, dibromochloro-

chclbr2

703

CHBr₃

bromoform

chbr3

704

CHI₃

Iodoform

chi3

705

C₂H₂F₂

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

c2h2f2e

706

C₂H₂F₂

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

c2h2f2z

707

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

708

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

709

CHClCHCl

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

chclchcle

710

CHClCHCl

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

chclchclz

711

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

712

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

713

CH₃COF

Acetyl fluoride

ch3cof

714

CH₂ClCHO

chloroacetaldehyde

ch2clcho

715

CH₃COCl

Acetyl Chloride

ch3cocl

716

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

717

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

718

CH₂CFCH₃

2-fluoropropene

2fpro

719

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

720

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

721

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

722

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

723

CH₃CH₂CH₂Br

n-propyl bromide

prbr

724

CH₃CHBrCH₃

i-propyl bromide

iprbr

725

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

726

C₅H₅

cyclopentadienyl radical

c5h5

727

C₅H₅^-

cylopentadienyl anion

c5h5-

728

C₅H₆

1,3-Cyclopentadiene

c542927

729

C₅H₆

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

c78808

730

C₅H₆

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

c2004695

731

C₅H₆

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

c1574409

732

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

733

C₅H₆

Cyclopropylacetylene

c6746947

734

C₅H₇

1,3-pentadienyl radical

pdyl

735

C₅H₇

cyclopentenyl radical

cpyl

736

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

737

C₅H₈

1,2-Pentadiene

c591957

738

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

739

C₅H₈

1,3-Pentadiene, (E)-

c2004708

740

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

741

C₅H₈

1,4-Pentadiene

c591935

742

C₅H₈

1-pentyne

a1pentyne

743

C₅H₈

2,3-Pentadiene

c591968

744

C₅H₈

Cyclobutane, methylene-

c1120565

745

C₅H₈

Cyclopentene

c142290

746

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

747

C₅H₁₀

1-Butene, 2-methyl-

c563462

748

C₅H₁₀

2-Butene, 2-methyl-

c513359

749

C₅H₁₀

2-Pentene, (E)-

c646048

750

C₅H₁₀

2-Pentene, (Z)-

c627203

751

C₅H₁₀

Cyclopentane

c287923

752

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

753

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

754

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

755

C₅H₁₂

Butane, 2-methyl-

buta2

756

C₅H₁₂

Pentane

pentane

757

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

758

Si(CH₃)₄

tetramethylsilane

tms

759

N₂O₃

Dinitrogen trioxide

n2o3

760

C₃H₂N₂

Malononitrile

c3h2n2

761

C₃H₃N₂

imidazolyl radical

762

C₃H₃N₂^-

imidizolyl anion

im-

763

C₂H₃N₃

1H-1,2,4-Triazole

c288880

764

C₄H₄N

pyrrolide radical

c4h4n

765

C₄H₄N^-

pyrrolide anion

c4h4n-

766

C₃H₄N₂

1H-Pyrazole

1hpyraz

767

C₄H₅N

(E)-2-Butenenitrile

c627269

768

C₄H₅N

(Z)-2-Butenenitrile

c1190767

769

C₄H₅N

2H-pyrrole

pyrrole2

770

C₄H₅N

3H-pyrrole

pyrrole3

771

C₄H₅N

Cyclopropanecarbonitrile

c5500210

772

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

773

C₃H₆N₂

3-Aminopropionitrile

c151188

774

C₅H₈

Bicyclo[2.1.0]pentane

c185944

775

C₅H₈

Spiropentane

c157404

776

C₄H₉N

Cyclobutylamine

cbam

777

C₄H₉N

Pyrrolidine

pyrrolidine

778

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

779

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

780

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

781

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

782

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

783

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

784

C₃O₂⁺

Carbon suboxide cation

c3o2+

785

CaCO₃

Calcium Carbonate

caco3

786

ONONO

Nitrosyl nitrite

onono

787

PO₄^---

phosphate

po4---

788

SO₄^--

sulfate

so4--

789

HOONO₂

peroxy nitric acid

hoono2

790

HSO₄^-

bisulfate anion

hso4-

791

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

792

C₃H₂O₂

Propiolic acid

c3h2o2

793

CHOCOOH

oxo acetic acid

oaa

794

H₂SO₄

Sulfuric acid

h2so4

795

H₂SeO₄

Selenic acid

h2seo4

796

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

797

CH₃NO₃

Methyl nitrate

ch3no3

798

H₃PO₄

Phosphoric Acid

h3po4

799

C₄H₄O⁺

Furan cation

furan+

800

C₄H₄S

Thiophene

furans

801

C₃H₄O₂

β–Propiolactone

beta

802

C₃H₄O₂

2-Propenoic acid

propenoic2

803

C₃H₄O₂

Methyl glyoxal

megly

804

C₃H₄O₂

propanedial

805

C₃H₄O₂

propenalol

806

HOCHCCHOH

allenediol

aldiol

807

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

808

C₂H₄O₃

trioxolane124

triox

809

HOCH₂COOH

Hydroxyacetic acid

hac

810

CH₂CHCONH₂

Acrylamide

c79061

811

CH₅N₃S

Hydrazinecarbothioamide

c79196

812

H₂NCH₂COOH

Glycine

glycine

813

C₄H₆O

cis-2-butenal

butenal2c

814

C₄H₆O

Cyclobutanone

cbutone

815

C₄H₆O

Furan, 2,3-dihydro-

furan23h

816

C₄H₆O

Furan, 2,5-dihydro-

furan25h

817

CH₂CHOCHCH₂

Vinyl ether

vinylether

818

CHOCHCHCH₃

2-Butenal

butenal2

819

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

820

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

821

C₂H₆N₂O

Urea, methyl-

c598505

822

C₃H₆O₂

1,3-Dioxolane

dioxolane

823

CH₃CH₂COOH

Propanoic Acid

propanoic

824

CH₃COOCH₃

methyl acetate

aame

825

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

826

C₃H₇NO

dimethylformamide

dmf

827

C₃H₇NO

Propanamide

propanam

828

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

829

C₄H₈O

Cyclobutanol

c2919235

830

C₄H₈O

Furan, tetrahydro-

thf

831

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

832

CH₃COCH₂CH₃

2-Butanone

buta2one

833

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

834

CHOCH₂CH₂CH₃

Butanal

butanal

835

C₃H₈O₂

1,3-Propanediol

c504632

836

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

837

C₃H₈O₂

Methane, dimethoxy-

c109875

838

C₃H₈O₂

Propylene glycol

c57556

839

C₃H₈S₂

1,3-Propanedithiol

c109808

840

C₄H₁₀O

1-Butanol

butanol1

841

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

842

C₄H₁₀O

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

butanol2

843

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

844

C₄H₁₀O

Propane, 2-methoxy-

c598538

845

C₄H₁₀O⁺

1-Butanol cation

butanol1+

846

C₂H₅SC₂H₅

Diethyl sulfide

etset

847

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

848

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

849

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

850

FNO₃

Fluorine nitrate

fno3

851

ClONO₂

Chlorine nitrate

clono2

852

TiCl₄

Titanium tetrachloride

ticl4

853

ClO₄^-

perchlorate anion

clo4-

854

BF₄^-

tetrafluoroboron anion

bf4-

855

ClFO₃

Perchloryl fluoride

clfo3

856

SO₂F₂

Sulfuryl fluoride

so2f2

857

SO₂Cl₂

Sulfuryl chloride

so2cl2

858

F₃NO

Nitrogen trifluoride oxide

f3no

859

F₃PO

Phosphoryl fluoride

pf3o

860

Cl₃PO

Phosphoryl chloride

pcl3o

861

CF₄

Carbon tetrafluoride

cf4

862

SiF₄

Silicon tetrafluoride

sif4

863

CFCl₃

Trichloromonofluoromethane

cfcl3

864

CCl₄⁺

Carbon tetrachloride cation

ccl4+

865

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

866

SiCl₄

Silane, tetrachloro-

sicl4

867

CF₃I

trifluoroiodomethane

cf3i

868

CBrCl₃

Methane, bromotrichloro-

cbrcl3

869

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

870

GeCl₄

Germanium Tetrachloride

gecl4

871

CCl₃I

trichloroiodomethane

ccl3i

872

CFClBrI

fluorochlorobromoiodomethane

cfclbri

873

CF₂I₂

difluorodiiodomethane

cf2i2

874

CCl₂I₂

dichlorodiiodomethane

ccl2i2

875

CBr₃I

tribromoiododmethane

cbr3i

876

CI₄

tetraiodomethane

ci4

877

SiI₄

silicon tetraiodide

sii4

878

C₂HF₃

Trifluoroethylene

c2hf3

879

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

880

CHClCCl₂

Trichloroethylene

chclccl2

881

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

882

HClO₄

perchloric acid

hclo4

883

HSO₃F

Fluorosulfonic acid

hso3f

884

CF₃OH

trifluoromethanol

cf3oh

885

CHClCCHCl

1,3-dichloroallene

chclcchcl

886

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

887

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

888

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

889

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

890

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

891

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

892

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

893

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

894

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

895

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

896

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

897

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

898

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

899

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

900

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

901

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

902

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

903

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

904

CH₃CClCHCH₃

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

bute2cl2e

905

CH₃CClCHCH₃

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

bute2cl2z

906

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

907

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

908

C₄H₉F

1-fluorobutane

butaf1

909

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

910

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

911

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

912

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

913

XeF₄

Xenon tetrafluoride

xef4

914

C₆H₄

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

c6h4e

915

C₆H₄

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

c6h4z

916

C₆H₄

Benzyne

benzyne

917

C₆H₅

phenyl

918

C₆H₅^-

phenyl anion

phenyl-

919

C₆H₆

2,4-Hexadiyne

hexadiyne

920

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

921

C₆H₆

Trimethylenecycopropane

tmcp

922

C₆H₆⁺

Benzene cation

c6h6+

923

C₆H₈

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

c821078

924

C₆H₈

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

hexatri135

925

C₆H₈

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

hetr234c

926

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

927

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

928

C₆H₈

3-Methylenecyclopentene

c930267

929

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

930

C₆H₈

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

c30830207

931

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

932

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

933

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

934

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

935

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

936

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

937

C₆H₁₀

1-Hexyne

hexyne1

938

C₆H₁₀

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

hexdi24ee

939

C₆H₁₀

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

hexdi24ez

940

C₆H₁₀

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

hexdi24zz

941

C₆H₁₀

2-Hexyne

c764352

942

C₆H₁₀

cyclohexene

943

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

944

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

945

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

946

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

947

C₆H₁₂

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

dmcb12t

948

C₆H₁₂

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

dmcb13t

949

C₆H₁₂

(E)-2-Hexene

e2hexene

950

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

951

C₆H₁₂

(E)-hex-3-ene

e3hexene

952

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

953

C₆H₁₂

(Z)-hex-2-ene

z2hexene

954

C₆H₁₂

(Z)-hex-3-ene

z3hexene

955

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

956

C₆H₁₂

3-methylenepentane

c760214

957

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

958

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

959

C₆H₁₂

Cyclohexane

cyclohexane

960

C₆H₁₂

Cyclopentane, methyl-

c96377

961

C₆H₁₂

Ethylcyclobutane

c4806615

962

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

963

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

964

C₆H₁₄

Hexane

hexane

965

C₆H₁₄

Pentane, 2-methyl-

penta2

966

C₆H₁₄

Pentane, 3-methyl-

penta3

967

C₄N₂

2-Butynedinitrile

c4n2

968

C₂H₂N₄

sym-tetrazine

ttz

969

C₃H₃N₃

1,3,5-Triazine

triazine135

970

CH₃N₅

5-Aminotetrazole

c4418615

971

C₄H₄N₂

1,3-Diazine

diazine13

972

C₄H₄N₂

Pyrazine

pyrazine

973

C₄H₄N₂

Pyridazine

pyridazine

974

C₄H₄N₂

Succinonitrile

c110612

975

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

976

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

977

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

978

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

979

C₅H₅N

E-2,4-pentadienenitrile

bdcn

980

C₅H₅N

Pyridine

pyridine

981

B₃N₃H₆

borazine

982

C₆H₆

Fulvene

fulvene

983

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

984

C₅H₇N

(E)-2-Pentenenitrile

c26294984

985

C₅H₇N

(E)-3-Pentenenitrile

c16529661

986

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

987

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

988

C₅H₇N

Cyclobutanecarbonitrile

c4426113

989

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

990

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

991

C₅H₉N

Pentanenitrile

c110598

992

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

993

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

994

C₅H₁₁N

Cyclopentanamine

cypentam

995

C₅H₁₁N

Piperidine

piper

996

C₄H₁₂N₂

1,2-Butanediamine

c4426486

997

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

998

Li₂CO₃

Lithium Carbonate

li2co3

999

Na₂CO₃

Sodium Carbonate

na2co3

1000

C₂O₄^--

oxalate anion

c2o4

1001

C₂H₃NO₃

Oxamic acid

oxamic

1002

C₄H₄O₂

2(5H)-Furanone

furanone

1003

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1004

C₂H₄N₂O₂

Oxalamide

oxalamide

1005

C₂H₄CO₃

Ethylene carbonate

etco3

1006

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1007

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1008

C₄H₅NO

3-Methylisoxazole

isox3m

1009

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1010

C₄H₅NS

4-Methylthiazole

c693958

1011

C₅H₆O

2-methylfuran

furan2m

1012

C₅H₆O

3-Methylfuran

furan3m

1013

C₅H₆S

Thiophene, 2-methyl-

c554143

1014

C₅H₆S

Thiophene, 3-methyl-

c616444

1015

C₄H₆O₂

2,3-Butanedione

c431038

1016

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1017

C₄H₆O₂

Crotonic Acid

crot

1018

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1019

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1020

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1021

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1022

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1023

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1024

C₄H₆OS

Vinyl sulfoxide

c1115157

1025

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1026

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1027

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1028

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1029

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1030

C₄H₇NO

2-Pyrrolidinone

c616455

1031

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1032

C₄H₇NO

Methacrylamide

c79390

1033

C₄H₇NO

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

c1120645

1034

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1035

C₃H₇ONO

Propyl nitrite

prono

1036

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1037

CH₃CH(NH₂)COOH

Alanine

alanine

1038

CH₃NHCH₂COOH

Sarcosine

sarcosine

1039

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1040

NH₂COOC₂H₅

Urethane

urethane

1041

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1042

C₅H₈O

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

c1487156

1043

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1044

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1045

C₄H₈O₂

1,3-Dioxane

dioxan13

1046

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1047

C₄H₈O₂

1,4-Dioxane

dioxan14

1048

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1049

C₄H₈OS

s-Ethyl thioacetate

c625605

1050

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1051

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1052

C₄H₉NO

Butanamide

c541355

1053

C₄H₉NO

Propanamide, 2-methyl-

c563837

1054

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1055

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1056

C₅H₁₀O

2-Pentanone

mpk

1057

C₅H₁₀O

Cyclopentanol

c96413

1058

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1059

C₅H₁₀O

Pentanal

pal

1060

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1061

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1062

C₅H₁₀S

Cyclopentanethiol

c1679078

1063

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1064

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1065

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1066

C₄H₁₀O₂

1,3-Butanediol

budiol13

1067

C₄H₁₀O₂

1,4-Butanediol

budiol14

1068

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1069

C₄H₁₀OS

Diethyl sulfoxide

c70291

1070

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1071

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1072

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1073

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1074

C₅H₁₂O

1-Pentanol

pentanol1

1075

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1076

C₅H₁₂O

2-Pentanol

peol2

1077

C₅H₁₂O

3-Pentanol

pentan3ol

1078

C₅H₁₂O

Butane, 1-methoxy-

meobu

1079

C₅H₁₂O

Propane, 1-ethoxy-

proet

1080

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1081

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1082

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1083

C₅H₁₂S

1-Pentanethiol

c110667

1084

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1085

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1086

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1087

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1088

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1089

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1090

C₅H₁₂S

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

c6163640

1091

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1092

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1093

B₂F₄

Diboron tetrafluoride

b2f4

1094

C₂F₄

Tetrafluoroethylene

c2f4

1095

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1096

C₂FCl₃

fluorotrichloroethene

c2fcl3

1097

C₂Cl₄

Tetrachloroethylene

c2cl4

1098

AsF₅

Arsenic pentafluoride

asf5

1099

PCl₅

Phosphorus pentachloride

pcl5

1100

SF₅

Sulfur pentafluoride

sf5

1101

SbCl₅

Antimony pentachloride

sbcl5

1102

BrF₅

bromine pentafluoride

brf5

1103

ClF₅

chlorinepentafluoride

clf5

1104

IF₅

pentafluoroiodine

if5

1105

CF₃CHO

trifluoroacetaldehyde

cf3cho

1106

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1107

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1108

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1109

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1110

CF₃COOH

trifluoroacetic acid

cf3cooh

1111

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1112

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1113

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1114

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1115

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1116

C₄H₈Cl₂

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

c2211678

1117

C₄H₈Cl₂

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

c4028562

1118

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1119

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1120

C₆H₅CH₂

benzyl radical

benzyl

1121

C₆H₅CH₃

toluene

1122

C₇H₈

cycloheptatriene

cht

1123

C₇H₈

Norbornadiene

norbor

1124

C₇H₈

Quadricyclane

qucy

1125

C₇H₁₂

Norbornane

nor

1126

C₇H₁₄

cycloheptane

c7h14

1127

C₇H₁₆

2-methylhexane

2mhex

1128

C₇H₁₆

3-methylhexane

hex3m

1129

C₇H₁₆

heptane

1130

C₆H₇N

2-Methylpyridine

1131

C₆H₅NH₂

aniline

1132

C₆H₁₃N

2-Methylpiperidine

pip2m

1133

C₆H₁₃N

cyclohexanamine

cham

1134

C₆H₁₅N

triethylamine

tea

1135

N₂O₅

Dinitrogen pentoxide

n2o5

1136

C₄H₂O₃

Maleic Anhydride

malan

1137

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1138

C₆H₅O

phenoxy radical

phenoxy

1139

C₅H₅NO

2(1H)-Pyridinone

c72762006

1140

C₅H₅NO

2(3H)-Pyridinone

c9000048

1141

C₅H₅NO

2(5H)-Pyridinone

c9000037

1142

C₅H₅NO

2-Pyridinol

c109104

1143

C₅H₅NO

3(2H)-Pyridinone

c9000004

1144

C₅H₅NO

3(4H)-Pyridinone

c9000026

1145

C₅H₅NO

3(6H)-Pyridinone

c9000015

1146

C₅H₅NO

3-Pyridinol

c109002

1147

C₅H₅NO

4(1H)-Pryidinone

c9000060

1148

C₅H₅NO

4(3H)-Pryidinone

c9000059

1149

C₅H₅NO

4-Pyridinol

c626642

1150

C₆H₅OH

phenol

1151

C₆H₆O

2,4-Cyclohexadienone

c24599573

1152

C₆H₅SH

Benzenethiol

phsh

1153

HO₂CCHNH₂CH₂OH

Serine

serine

1154

C₄H₈O₂S

Sulfolane

sulfolane

1155

CH(C₂H₃)₃

trivinyl methane

tvm

1156

C₆H₁₀O

cyclohexanone

chexo

1157

C₆H₁₂O

hexanal

c6h12o

1158

C₃H₇OC₃H₇

di-n-propyl ether

propr

1159

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1160

SF₅Cl

sulfur chloropentafluoride

sf5cl

1161

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1162

CF₃CHCl₂

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

cf3chcl2

1163

CHCl₂CClF₂

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

chcl2cclf2

1164

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1165

C₆H₅F

Fluorobenzene

bzf

1166

C₆H₅Cl

chlorobenzene

bzcl

1167

C₆H₅Br

bromobenzene

bzbr

1168

C₈H₆

Calicene

calicene

1169

C₆H₅CCH

phenylacetylene

phac

1170

C₈H₆

benzocyclobutadiene

bcbd

1171

C₈H₆

Pentalene

pentalene

1172

C₆H₅CHCH₂

Styrene

styrene

1173

C₈H₈

cyclooctatetraene

cot

1174

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1175

CH₃C₆H₄CH₃

meta-xylene

mxylene

1176

CH₃C₆H₄CH₃

paraxylene

pxylene

1177

C₈H₁₆

cyclooctane

cyclooct

1178

C₈H₁₈

Octane

c8h18

1179

C₆H₅CN

phenyl cyanide

phcn

1180

C₆H₁₂N₂

Triethylenediamine

ted

1181

C₄O₄^--

squarate dianion

c4o4--

1182

S₈

Octasulfur

1183

C₆H₄O₂

parabenzoquinone

pbq

1184

C₄H₄N₂O₂

Uracil

uracil

1185

C₆H₅OCH₃

Anisole

anisole

1186

C₆H₁₂O₂

Methyl pivalate

c598981

1187

C₆H₁₂O₂

Hexanoic acid

hexa

1188

C₄F₄

tetrafluorcyclobutadiene

c4f4

1189

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1190

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1191

CF₂ClCF₂Cl

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

cf2clcf2cl

1192

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1193

CF₂ClCFCl₂

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

cf2clcfcl2

1194

CF₃CCl₃

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

cf3ccl3

1195

C₂F₆

hexafluoroethane

c2f6

1196

IF₇

Iodine heptafluoride

if7

1197

C₆H₄F₂

metadifluorobenzene

mdfb

1198

C₆H₄F₂

orthodifluorobenzene

odfb

1199

C₉H₈

Indene

indene

1200

C₉H₈

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

snt

1201

C₉H₁₂

n-propyl benzene

prbz

1202

C(CN)₄

tetracyanomethane

c5n4

1203

C₅H₄N₄

purine

1204

C₈H₇N

Indole

indole

1205

C₆H₅NO₂

Nitrobenzene

c6h5no2

1206

C₆H₅COOH

benzoic acid

benzo

1207

CH₃COC₆H₅

acetophenone

acph

1208

C₃Cl₃N₃

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

c3cl3n3

1209

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1210

C₁₀H₁₆

adamantane

1211

C₆N₄

Tetracyanoethylene

tcne

1212

C₆N₄^-

tetracyanoethylene anion

tcne-

1213

C₄F₆

perfluorobutadiene

c4f6

1214

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1215

C₃F₈

perfluoropropane

c3f8

1216

Fe(CO)₅

Iron pentacarbonyl

ipc

1217

Fe(C₅H₅)₂

ferrocene

fecp2

1218

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1219

C₁₂H₈

Acenaphthylene

acenaph

1220

C₁₂H₁₀

biphenyl

1221

C₁₂H₁₀

Heptalene

heptalene

1222

C₆F₆

hexafluorobenzene

c6f6

1223

C₁₄H₁₀

Anthracene

anth

1224

C₁₄H₁₀

Phenanthrene

phenanthrene

1225

C₁₂H₁₀N₂

azobenzene

1226

C₁₆H₁₀

Pyrene

pyrene

1227

C₁₈H₁₂

Tetracene

tetracene

1228

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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