CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP=FULL /aug-cc-pVTZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	LiH⁺	lithium hydride cation	²Σ	C_∞v
13	CuH	Copper monohydride	¹Σ	C_∞v
14	BeH	beryllium monohydride	²Σ	C_∞v
15	MgH	magnesium monohydride	²Σ	C_∞v
16	TiH	Titanium monohydride	⁴Φ	C_∞v
17	ZnH⁺	Zinc, protonated
18	BeH₂⁺	Beryllium dihydride cation
19	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
20	Al	Aluminum atom	²P	K_h
21	Al^-	Aluminum atom anion	³P	K_h
22	Al⁺	Aluminum atom cation	¹S	K_h
23	Sc	Scandium atom	²D	K_h
24	Sc⁺	Scandium cation	³D	K_h
25	Ga	Gallium atom	²P
26	Ga^-	Gallium atom anion	³P	O_h
27	Ga⁺	Gallium atom cation	¹S
28	BH	Boron monohydride	¹Σ	C_∞v
29	BH	Boron monohydride	³Π	C_∞v
30	ScH	Scandium monohydride	¹Σ	C_∞v
31	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
32	GaH	Gallium monohydride	¹Σ	C_∞v
33	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
34	BH₃⁺	boron trihydride cation	²B₂	C_2v
35	BH₃⁺	boron trihydride cation		C_2v
36	AlH₃	aluminum trihydride	¹A₁^'	D_3h
37	AlH₃^-	aluminum trihydride anion		C_3v
38	ScH₃	Scandium trihydride	¹A₁^'	D_3h
39	ScH₃	Scandium trihydride	¹A₁	C_3v
40	BH₄	borohydride	²B₂	C_2v
41	BH₄^-	borohydride anion	¹A₁	T_d
42	C	Carbon atom	³P₀	K_h
43	C^-	Carbon atom anion	²D	K_h
44	Si	Silicon atom	³P	K_h
45	Si	Silicon atom	¹S	K_h
46	Si^-	Silicon atom anion	⁴S	K_h
47	Ge	Germanium atom	³P	K_h
48	Ge^-	Germanium anion	⁴S	K_h
49	Ge⁺	Germanium cation	²P	K_h
50	CH	Methylidyne	²Π_1/2	C_∞v
51	SiH	Silylidyne	²Π	C_∞v
52	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
53	GeH	germylidene	²Π	C_∞v
54	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
55	CH₂	Methylene	³B₁	C_2v
56	CH₂	Methylene	³Σ_G	D_∞h
57	CH₂	Methylene	¹A₁	C_2v
58	CH₂^-	methylene anion	²B₁	C_2v
59	CH₂⁺	methylene cation	²A₁	C_2v
60	CH₂⁺	methylene cation	²Π	D_∞h
61	GeH₂	germylene	¹A₁	C_2v
62	CH₃	Methyl radical	²A₁	D_3h
63	CH₃^-	methyl anion	¹A₁	C_3v
64	CH₃⁺	methyl cation	¹A₁^'	D_3h
65	SiH₃	Silyl radical	²A₁	C_3v
66	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
67	GeH₃	Germyl radical	²A₁	C_3v
68	GeH₃⁺	germyl cation	¹A₁^'	D_3h
69	CH₄	Methane	¹A₁	T_d
70	CH₄^-	Methane anion	²A₁	T_d
71	CH₄^-	Methane anion	²A₁	C_3v
72	SiH₂D₂	silane-d2
73	SiH₄	Silane	¹A₁	T_d
74	GeH₄	Germane	¹A₁	T_d
75	SiH₅⁺	Silane, protonated
76	N	Nitrogen atom	⁴S	K_h
77	P	Phosphorus atom	⁴S	K_h
78	V	Vanadium atom	⁴F	K_h
79	V⁺	Vanadium atom cation	⁵D	K_h
80	As	Arsenic atomic	⁴S	K_h
81	As^-	Arsenic anion	³P	K_h
82	As⁺	Arsenic cation	³P	K_h
83	PH	phosphorus monohydride	³Σ^-	C_∞v
84	AsH	Arsenic monohydride	³Σ	C_∞v
85	NH₂	Amino radical	²B₁	C_2v
86	NH₂⁺	Amino cation	³B₁	C_2v
87	NH₂⁺	Amino cation	¹A₁	C_2v
88	NH₃	Ammonia	¹A₁	C_3v
89	NH₃^-	Ammonia anion	²A₁	C_3v
90	NH₃⁺	ammonia cation	²A₂^"	D_3h
91	PH₃	Phosphine	¹A₁	C_3v
92	PH₃⁺	Phosphine cation	²A₁	C_3v
93	AsH₃	Arsine	¹A₁	C_3v
94	AsH₃⁺	Arsine cation	²A₁	C_3v
95	AsH₄⁺	Arsonium
96	NH₄	Ammonium radical
97	NH₄⁺	ammonium cation	¹A₁	T_d
98	PH₄	Phosphoranyl radical
99	PH₄⁺	phosphonium cation
100	O	Oxygen atom	³S	K_h
101	S	Sulfur atom	³P	K_h
102	S	Sulfur atom
103	S^-	Sulfur atom anion	²P	K_h
104	S⁺	Sulfur atom cation	⁴S	K_h
105	Se	Selenium atom	³P	K_h
106	Se^-	Selenium atom anion	²P	K_h
107	Se⁺	Selenium atom cation	⁴S	K_h
108	OH	Hydroxyl radical	²Π	C_∞v
109	OH^-	hydroxide anion	¹Σ	C_∞v
110	OH⁺	hydoxyl cation	³Σ	C_∞v
111	HS	Mercapto radical	²Π	C_∞v
112	HS^-	mercapto anion	¹Σ	C_∞v
113	HS⁺	sulfur monohydride cation	³Σ	C_∞v
114	CrH	Chromium hydride	⁶Σ	C_∞v
115	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
116	HSe	Selenium monohydride	²Π	C_∞v
117	HSe^-	selenium monohydride anion	¹Σ	C_∞v
118	HSe⁺	selenium monohydride cation	³Σ	C_∞v
119	H₂O	Water	¹A₁	C_2v
120	H₂O^-	water anion	²A₁	C_2v
121	H₂O^-	water anion	²A^'	C_s
122	H₂O⁺	water cation	²B₁	C_2v
123	HDO	Water-d1	¹A₁	C_2v
124	H₂S	Hydrogen sulfide	¹A₁	C_2v
125	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
126	H₂Se	Hydrogen selenide	¹A₁	C_2v
127	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
128	H₃O⁺	hydronium cation	¹A₁	C_3v
129	H₃S⁺	Sulfonium cation	¹A₁	C_3v
130	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
131	F	Fluorine atom	²P	K_h
132	F^-	Fluorine atom anion	¹S	K_h
133	F⁺	Fluorine atom cation	³S	K_h
134	F⁺	Fluorine atom cation	¹D	K_h
135	Cl	Chlorine atom	²P	K_h
136	Cl^-	Chlorine atom anion	¹S	K_h
137	Cl⁺	Chlorine atom cation	³P	K_h
138	Cl⁺	Chlorine atom cation	¹D	K_h
139	Br	Bromine atom	²P	K_h
140	Br^-	Bromine atom anion	¹S	K_h
141	Br⁺	Bromine atom cation	³P	K_h
142	HF	Hydrogen fluoride	¹Σ	C_∞v
143	HF^-	hydrogen fluoride anion	²Σ	C_∞v
144	HF⁺	hydrogen fluoride cation	²Π	C_∞v
145	HCl	Hydrogen chloride	¹Σ	C_∞v
146	HCl^-	hydrogen chloride anion	²Σ	C_∞v
147	HCl⁺	hydrogen chloride cation	²Π	C_∞v
148	HBr	hydrogen bromide	¹Σ	C_∞v
149	HBr^-	hydrogen bromide anion	²Σ	C_∞v
150	HBr⁺	hydrogen bromide cation	²Π	C_∞v
151	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
152	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
153	Ne	Neon atom	¹S	K_h
154	Ne	Neon atom
155	Kr	Krypton atom	¹S	K_h
156	Kr⁺	Krypton cation	²P	K_h
157	HeLi⁺	Helium Lithium cation
158	NeH	neon hydrogen	²Σ	C_∞v
159	ArH⁺	Argon hydride cation	¹Σ	C_∞v
160	KrH⁺	Protonated Krypton	¹Σ	C_∞v
161	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
162	NaLi	lithium sodium	¹Σ	C_∞v
163	Na₂	Sodium diatomic	¹Σ_g	D_∞h
164	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
165	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
166	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
167	BeMg	Beryllium Magnesium	¹Σ	C_∞v
168	LiB	Lithium boride	³Π	C_∞v
169	LiAl	Lithium Aluminum
170	NaAl	Sodium aluminum	¹Σ	C_∞v
171	BeB	Beryllium monoboride	²Π	C_∞v
172	B₂	Boron diatomic	³Σ_g	D_∞h
173	B₂	Boron diatomic	¹Σ_g	D_∞h
174	B₂	Boron diatomic	⁵Σ_u	D_∞h
175	B₂⁺	Boron diatomic cation	²Π	D_∞h
176	BAl	Boron Aluminum	³Σ	C_∞v
177	BGa	Boron Gallium	³Σ	C_∞v
178	AlGa	Aluminum Gallium	³Σ	C_∞v
179	AlGa	Aluminum Gallium	¹Σ	C_∞v
180	Ga₂	Gallium diatomic	³P_iu
181	HBBH	Diborane(2)	³Σ_G	D_∞h
182	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
183	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
184	B₂H₆	Diborane	¹A_g	D_2h
185	B₂H₆⁺	Diborane cation
186	Al₂H₆	dialane	¹A_G	D_2h
187	Ga₂H₆	digallane	¹A_G	D_2h
188	BeC	Beryllium Carbide	³Σ^-	C_∞v
189	BeC	Beryllium Carbide
190	AlC	Aluminum carbide	⁴Σ	C_∞v
191	BSi	Boron silicide	⁴Σ	C_∞v
192	BSi	Boron silicide	²Σ	C_∞v
193	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
194	C₂	Carbon diatomic	³Σ_g^-
195	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
196	SiC	silicon monocarbide	³Σ	C_∞v
197	SiC	silicon monocarbide	¹Σ	C_∞v
198	GeC	Germanium monocarbide	¹Σ	C_∞v
199	SiGe	Silicon Germanium
200	C₂H	Ethynyl radical	²Σ	C_∞v
201	C₂H^-	Ethynyl anion	¹Σ	C_∞v
202	C₂H₂	Acetylene	¹Σ_g	D_∞h
203	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
204	C₂H₂⁺	acetylene cation
205	H₂CC^-	vinylidene anion
206	HCCH^-	acetylene anion
207	HCCH^-	acetylene anion
208	Si₂H₂	disilyne
209	Si₂H₂	disilyne
210	Si₂H₂	disilyne
211	Si₂H₂	disilyne
212	CH₃Li	methyl lithium	¹A₁	C_3v
213	CH₂BH	methyleneborane	¹A₁	C_2v
214	C₂H₃	vinyl	²A^'	C_s
215	C₂H₃^-	vinyl anion	¹A^'	C_s
216	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
217	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
218	C₂H₄	Ethylene	¹A_g	D_2h
219	C₂H₄^-	Ethylene anion	²A_g	C_2h
220	C₂H₄⁺	Ethylene cation	²B₃	D₂
221	Si₂H₄	Disilene
222	Si₂H₄	Disilene
223	Si₂H₄	Disilene
224	CH₃BH₂	methylborane	¹A^'	C_s
225	C₂H₅	Ethyl radical	²A^'	C_s
226	C₂H₆	Ethane	¹A_1g	D_3d
227	Si₂H₆	disilane	¹E_u	D_3d
228	LiN	Lithium Nitride	³Σ	C_∞v
229	LiP	Lithium monophosphide
230	LiP	Lithium monophosphide
231	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
232	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
233	MgN	Magnesium Nitride
234	MgN	Magnesium Nitride
235	BP	Boron monophosphide	³Π	C_∞v
236	BP	Boron monophosphide	¹Σ	C_∞v
237	AlP	Aluminum monophosphide	³Σ	C_∞v
238	AlP	Aluminum monophosphide	³Π	C_∞v
239	AlP	Aluminum monophosphide	¹Σ	C_∞v
240	GaP	Gallium monophosphide	³Σ	C_∞v
241	GaP	Gallium monophosphide	¹Σ	C_∞v
242	GaAs	Gallium arsenide	³Π
243	GaAs	Gallium arsenide	¹Σ
244	BN	boron nitride	³Π	C_∞v
245	BN	boron nitride	¹Σ	C_∞v
246	CN	Cyano radical	²Σ	C_∞v
247	CN^-	cyanide anion	¹Σ	C_∞v
248	SiP	Silicon monophosphide	²Π	C_∞v
249	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
250	N₂	Nitrogen diatomic
251	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
252	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
253	PN	Phosphorus mononitride	¹Σ	C_∞v
254	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
255	HCN	Hydrogen cyanide	¹Σ	C_∞v
256	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
257	HNC⁺	hydrogen isocyanide cation
258	HCP⁺	Phosphaethyne cation
259	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
260	LiNH₂	lithium amide
261	HBNH	Boranimine	¹Σ	C_∞v
262	H₂NN	Isodiazene
263	N₂H₂	(E)-diazene	¹A_g	C_2h
264	N₂H₂	(Z)-Diazene	¹A₁	C_2v
265	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
266	CH₂NH	Methanimine	¹A^'	C_s
267	CH₂NH⁺	Methanimine cation
268	CHNH₂	aminomethylene
269	CHNH₂⁺	Aminocarbene cation
270	CH₂PH	Phosphaethene	¹A^'	C_s
271	BH₂NH₂	Boranamine
272	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
273	N₂H₄	Hydrazine	¹A	C₂
274	N₂H₄⁺	hydrazine cation	²A_G	C_2h
275	CH₃NH₂	methyl amine	¹A^'	C_s
276	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
277	SiH₃NH₂	Silane, amino
278	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
279	BH₃PH₃	borane phosphine
280	BH₃NH₃	borane ammonia	¹A₁	C_3v
281	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
282	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
283	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
284	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
285	N₂H₇⁺	ammonia ammonium dimer
286	LiO	lithium oxide	²Σ	C_∞v
287	LiS	Lithium monosulfide	²Π	C_∞v
288	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
289	NaO	sodium monoxide	²Σ	C_∞v
290	NaS	Sodium sulfide	²Π	C_∞v
291	LiSe	Lithium monoselenide
292	BO	boron monoxide	²Σ	C_∞v
293	ScO	Scandium monoxide	²Σ	C_∞v
294	GaO	Gallium monoxide	²Σ	C_∞v
295	GaS	Gallium monosulfide
296	CO	Carbon monoxide	¹Σ	C_∞v
297	CO^-	carbon monoxide anion	²Π	C_∞v
298	CO⁺	carbon monoxide cation	²Σ	C_∞v
299	SiO	Silicon monoxide	¹Σ	C_∞v
300	SiS	silicon monosulfide	¹Σ	C_∞v
301	TiO	Titanium monoxide	³Δ	C_∞v
302	CSe	Carbon monoselenide	¹Σ	C_∞v
303	GeO	Germanium monoxide	¹Σ	C_∞v
304	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
305	GeS	Germanium monosulfide	¹Σ	C_∞v
306	SiSe	Silicon Monoselenide
307	SiSe⁺	Silicon Monoselenide cation
308	GeSe	Germanium monoselenide
309	NO	Nitric oxide	²Π	C_∞v
310	NO^-	nitric oxide anion	³Σ	C_∞v
311	NO⁺	nitric oxide cation	¹Σ	C_∞v
312	NS	Mononitrogen monosulfide	²Π	C_∞v
313	PO	Phosphorus monoxide	²Π	C_∞v
314	PS	phosphorus sulfide	²Σ	C_∞v
315	VO	Vanadium monoxide	⁴Σ^-
316	NSe	Nitrogen monoselenide	²Π	C_∞v
317	AsS	Arsenic monosulfide	²Π	C_∞v
318	PSe	Phosphorus monoselenide	²Π	C_∞v
319	AsSe	Arsenic monoselenide	²Π	C_∞v
320	O₂	Oxygen diatomic	³Σ_g	D_∞h
321	O₂^-	oxygen diatomic anion	²Π	D_∞h
322	O₂^--	dioxygen dianion
323	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
324	SO	Sulfur monoxide	³Σ	C_∞v
325	SO	Sulfur monoxide	¹Σ	C_∞v
326	SO⁺	sulfur monoxide cation	²Π	C_∞v
327	S₂	Sulfur diatomic	³Σ_g	D_∞h
328	SeO	Selenium monoxide	³Σ	C_∞v
329	Se₂	Selenium diatomic	³Σ_g	D_∞h
330	LiOH	lithium hydroxide	¹Σ	C_∞v
331	BeOH	beryllium monohydroxide	²A^'	C_s
332	BeOH	beryllium monohydroxide	²Σ	C_∞v
333	HBO	Boron hydride oxide	¹Σ	C_∞v
334	HBS	hydrogen boron sulfide	¹Σ	C_∞v
335	COH	Hydroxymethylidyne
336	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
337	HCO	Formyl radical	²A^'	C_s
338	HCO^-	formyl anion	¹A^'	C_s
339	HCO⁺	Formyl cation	¹Σ	C_∞v
340	HNO	Nitrosyl hydride	¹A^'	C_s
341	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
342	NOH	Hydroxyimidogen	³A^"	C_s
343	NOH⁺	O-protonated nitric oxide	²A^'	C_s
344	HO₂	Hydroperoxy radical	²A^"	C_s
345	HO₂⁺	Hydroperoxy cation	³A^"	C_s
346	HSO⁺	Sulfur Monoxide, S-protonated
347	SOH	Sulfur Hydroxide
348	SOH⁺	Sulfur Monoxide, protonated
349	H₂CO	Formaldehyde	¹A₁	C_2v
350	H₂CO^-	formaldehyde anion	²A^'	C_s
351	H₂CO^-	formaldehyde anion
352	H₂CO⁺	formaldehyde cation	²B₂	C_2v
353	H₂CS	Thioformaldehyde	¹A₁	C_2v
354	H₂CS^-	thioformaldehyde anion
355	H₂CS^-	thioformaldehyde anion
356	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
357	H₂CSe	Selenoformaldehyde
358	H₂NO	nitroxide	²B₁	C_2v
359	H₂NO	nitroxide	²A^'	C_s
360	H₂O₂	Hydrogen peroxide	¹A	C₂
361	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
362	H₂OO	water oxide
363	HOSH	hydrogen thioperoxide
364	H₂S₂	Disulfane	¹A	C₂
365	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
366	H₂Se₂	hydrogen diselenide
367	CH₂OH	Hydroxymethyl radical	²A	C₁
368	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
369	CH₃O^-	methoxy anion	¹A₁	C_3v
370	CH₃O⁺	Methoxy cation	³A₁	C_3v
371	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
372	NH₂OH	hydroxylamine	¹A^'	C_s
373	NH₂OH⁺	Hydroxylamine cation
374	NH₂SH	Thiohydroxylamine
375	NH₂SH	Thiohydroxylamine
376	NH₃S	sulfidoazane
377	CH₃OH	Methyl alcohol	¹A^'	C_s
378	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
379	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
380	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
381	CH₃SH	Methanethiol	¹A^'	C_s
382	CH₃SH⁺	Methanethiol cation	²A^"	C_s
383	SiH₃OH	silanol
384	NH₂OH₂⁺	protonated hydroxylamine
385	NH₃OH⁺	N-protonated hydroxylamine
386	H₂OH₂O	water dimer	¹A^'	C_s
387	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
388	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
389	LiF	lithium fluoride	¹Σ	C_∞v
390	LiCl	lithium chloride	¹Σ	C_∞v
391	NaF	sodium fluoride	¹Σ	C_∞v
392	NaF⁺	sodium fluoride cation	²Σ	C_∞v
393	NaCl	Sodium Chloride	¹Σ	C_∞v
394	LiBr	Lithium Bromide	¹Σ	C_∞v
395	LiF⁺	lithium fluoride cation	²Π	C_∞v
396	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
397	TiCl	Titanium Monochloride	⁴Σ	C_∞v
398	ZnF	Zinc monofluoride	²Σ	C_∞v
399	BF	Boron monofluoride	¹Σ	C_∞v
400	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
401	AlCl	Aluminum monochloride	¹Σ	C_∞v
402	ScF	Scandium monofluoride	¹Σ	C_∞v
403	GaF	Gallium monofluoride	¹Σ	C_∞v
404	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
405	AlBr	Aluminum monobromide
406	GaCl	Gallium monochloride	¹Σ_G	C_∞v
407	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
408	GaBr	Gallium monobromide
409	CF	Fluoromethylidyne	²Π	C_∞v
410	SiF	silicon monofluoride	²Π	C_∞v
411	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
412	SiCl	Clorosilylidyne	²Π	C_∞v
413	CBr	Carbon monobromide	²Π	C_∞v
414	GeF	Germanium monofluoride	²Π	C_∞v
415	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
416	GeCl	Germanium monochloride	²Π	C_∞v
417	GeCl⁺	Germanium monochloride cation
418	SiBr	Silicon monobromide	²Π	C_∞v
419	SiBr⁺	Silicon monobromide cation
420	NCl	nitrogen monochloride	³Σ	C_∞v
421	AsF	Arsenic monofluoride	³Σ	C_∞v
422	AsCl	Arsenic monochloride	³Σ	C_∞v
423	PBr	Phosphorus monobromide
424	FO	Oxygen monofluoride	²Π	C_∞v
425	ClO	Monochlorine monoxide	²Π	C_∞v
426	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
427	SF	Monosulfur monofluoride	²Π	C_∞v
428	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
429	SCl	sulfur monochloride	²Π	C_∞v
430	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
431	BrO	Bromine monoxide	²Π	C_∞v
432	BrO⁺	Bromine monoxide cation
433	SeF	Selenium monofluoride	²Π	C_∞v
434	SBr	Sulfur monobromide radical
435	SBr⁺	Sulfur monobromide cation
436	SeCl	Selenium monochloride	²Π	C_∞v
437	SeBr	Selenium monobromide
438	BrCl	Bromine monochloride	¹Σ	C_∞v
439	F₂	Fluorine diatomic	¹Σ_g	D_∞h
440	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
441	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
442	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
443	ClF⁺	clorine monofluoride cation	²Π	C_∞v
444	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
445	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
446	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
447	BrF	Bromine monofluoride	¹Σ	C_∞v
448	Br₂	Bromine diatomic	¹Σ_g	D_∞h
449	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
450	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
451	HCF	Fluoromethylene	¹A^'	C_s
452	HCF	Fluoromethylene	³A^"	C_s
453	HSiF	fluorosilylene
454	HSiCl	Chlorosilylene
455	HSiBr	monobromosilylene
456	HOF	Hypofluorous acid	¹A^'	C_s
457	HOCl	hypochlorous acid	¹A^'	C_s
458	HOCl⁺	hypochlorous acid cation
459	HOBr	Hypobromous acid	¹A^'	C_s
460	F₂H⁺	Fluorine, protonated	¹A^'	C_s
461	ClFH⁺	Chlorine fluoride, F-protonated
462	FClH⁺	Chlorine fluoride, Cl-protonated
463	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
464	CH₂Br	bromomethyl radical
465	CH₂F	fluoromethyl radical	²A	C_s
466	CH₂F⁺	fluoromethyl cation
467	CH₂Cl⁺	chloromethyl cation
468	CH₂Cl	chloromethyl radical	²A^'	C_s
469	CH₂Cl	chloromethyl radical	²B₁	C_2v
470	NH₂Cl	chloramine	¹A^'	C_s
471	CH₃F⁺	methyl fluoride cation
472	CD₃F	methylfluoride-d3	¹A₁	C_3v
473	CH₃F	Methyl fluoride	¹A₁	C_3v
474	CH₃Cl	Methyl chloride	¹A₁	C_3v
475	CH₃Cl⁺	Methyl chloride cation
476	SiH₃F	monofluorosilane	¹A₁	C_3v
477	SiH₃Cl	chlorosilane	¹A₁	C₁
478	CH₃Br	methyl bromide	¹A₁	C_3v
479	GeH₃F	monofluorogermane
480	GeH₃Cl	monochlorogermane
481	SiH₃Br	bromosilane	¹A₁	C_3v
482	NH₃Cl⁺	protonated monochloroammonia
483	CH₃ClH⁺	methyl chloride, protonated
484	NH₄Cl	Ammonium chloride
485	LiNe⁺	Lithium Neon cation
486	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
487	Ar₂	Argon diatomic	¹S_g	D_∞h
488	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
489	Li₃	Lithium trimer	²B₂	C_2v
490	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
491	C₃	carbon trimer	¹Σ_g	D_∞h
492	C₃	carbon trimer	¹A₁	C_2v
493	SiC₂	Silicon dicarbide
494	C₃H₃	cyclopropenyl radical	²A^'	C_s
495	C₃H₄	cyclopropene	¹A₁	C_2v
496	CH₂CCH₂	allene	¹A₁	D_2d
497	CH₃CCH	propyne	¹A^'	C_3v
498	C₃H₅	Allyl radical	²A₂	C_2v
499	C₃H₅	Allyl radical	²A^"	C_s
500	C₃H₆	Cyclopropane	¹A₁^'	D_3h

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

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

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

NH₂⁺

Amino cation

¹A₁

C_2v

NH₃

Ammonia

¹A₁

C_3v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

AsH₃

Arsine

¹A₁

C_3v

AsH₃⁺

Arsine cation

²A₁

C_3v

AsH₄⁺

Arsonium

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

100

Oxygen atom

³S

K_h

101

Sulfur atom

³P

K_h

102

Sulfur atom

103

S^-

Sulfur atom anion

²P

K_h

104

S⁺

Sulfur atom cation

⁴S

K_h

105

Selenium atom

³P

K_h

106

Se^-

Selenium atom anion

²P

K_h

107

Se⁺

Selenium atom cation

⁴S

K_h

108

Hydroxyl radical

²Π

C_∞v

109

OH^-

hydroxide anion

¹Σ

C_∞v

110

OH⁺

hydoxyl cation

³Σ

C_∞v

111

Mercapto radical

²Π

C_∞v

112

HS^-

mercapto anion

¹Σ

C_∞v

113

HS⁺

sulfur monohydride cation

³Σ

C_∞v

114

CrH

Chromium hydride

⁶Σ

C_∞v

115

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

116

HSe

Selenium monohydride

²Π

C_∞v

117

HSe^-

selenium monohydride anion

¹Σ

C_∞v

118

HSe⁺

selenium monohydride cation

³Σ

C_∞v

119

H₂O

Water

¹A₁

C_2v

120

H₂O^-

water anion

²A₁

C_2v

121

H₂O^-

water anion

²A^'

C_s

122

H₂O⁺

water cation

²B₁

C_2v

123

HDO

Water-d1

¹A₁

C_2v

124

H₂S

Hydrogen sulfide

¹A₁

C_2v

125

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

126

H₂Se

Hydrogen selenide

¹A₁

C_2v

127

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

128

H₃O⁺

hydronium cation

¹A₁

C_3v

129

H₃S⁺

Sulfonium cation

¹A₁

C_3v

130

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

131

Fluorine atom

²P

K_h

132

F^-

Fluorine atom anion

¹S

K_h

133

F⁺

Fluorine atom cation

³S

K_h

134

F⁺

Fluorine atom cation

¹D

K_h

135

Chlorine atom

²P

K_h

136

Cl^-

Chlorine atom anion

¹S

K_h

137

Cl⁺

Chlorine atom cation

³P

K_h

138

Cl⁺

Chlorine atom cation

¹D

K_h

139

Bromine atom

²P

K_h

140

Br^-

Bromine atom anion

¹S

K_h

141

Br⁺

Bromine atom cation

³P

K_h

142

Hydrogen fluoride

¹Σ

C_∞v

143

HF^-

hydrogen fluoride anion

²Σ

C_∞v

144

HF⁺

hydrogen fluoride cation

²Π

C_∞v

145

HCl

Hydrogen chloride

¹Σ

C_∞v

146

HCl^-

hydrogen chloride anion

²Σ

C_∞v

147

HCl⁺

hydrogen chloride cation

²Π

C_∞v

148

HBr

hydrogen bromide

¹Σ

C_∞v

149

HBr^-

hydrogen bromide anion

²Σ

C_∞v

150

HBr⁺

hydrogen bromide cation

²Π

C_∞v

151

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

152

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

153

Neon atom

¹S

K_h

154

Neon atom

155

Krypton atom

¹S

K_h

156

Kr⁺

Krypton cation

²P

K_h

157

HeLi⁺

Helium Lithium cation

158

NeH

neon hydrogen

²Σ

C_∞v

159

ArH⁺

Argon hydride cation

¹Σ

C_∞v

160

KrH⁺

Protonated Krypton

¹Σ

C_∞v

161

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

162

NaLi

lithium sodium

¹Σ

C_∞v

163

Na₂

Sodium diatomic

¹Σ_g

D_∞h

164

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

165

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

166

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

167

BeMg

Beryllium Magnesium

¹Σ

C_∞v

168

LiB

Lithium boride

³Π

C_∞v

169

LiAl

Lithium Aluminum

170

NaAl

Sodium aluminum

¹Σ

C_∞v

171

BeB

Beryllium monoboride

²Π

C_∞v

172

B₂

Boron diatomic

³Σ_g

D_∞h

173

B₂

Boron diatomic

¹Σ_g

D_∞h

174

B₂

Boron diatomic

⁵Σ_u

D_∞h

175

B₂⁺

Boron diatomic cation

²Π

D_∞h

176

BAl

Boron Aluminum

³Σ

C_∞v

177

BGa

Boron Gallium

³Σ

C_∞v

178

AlGa

Aluminum Gallium

³Σ

C_∞v

179

AlGa

Aluminum Gallium

¹Σ

C_∞v

180

Ga₂

Gallium diatomic

³P_iu

181

HBBH

Diborane(2)

³Σ_G

D_∞h

182

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

183

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

184

B₂H₆

Diborane

¹A_g

D_2h

185

B₂H₆⁺

Diborane cation

186

Al₂H₆

dialane

¹A_G

D_2h

187

Ga₂H₆

digallane

¹A_G

D_2h

188

BeC

Beryllium Carbide

³Σ^-

C_∞v

189

BeC

Beryllium Carbide

190

AlC

Aluminum carbide

⁴Σ

C_∞v

191

BSi

Boron silicide

⁴Σ

C_∞v

192

BSi

Boron silicide

²Σ

C_∞v

193

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

194

C₂

Carbon diatomic

³Σ_g^-

195

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

196

SiC

silicon monocarbide

³Σ

C_∞v

197

SiC

silicon monocarbide

¹Σ

C_∞v

198

GeC

Germanium monocarbide

¹Σ

C_∞v

199

SiGe

Silicon Germanium

200

C₂H

Ethynyl radical

²Σ

C_∞v

201

C₂H^-

Ethynyl anion

¹Σ

C_∞v

202

C₂H₂

Acetylene

¹Σ_g

D_∞h

203

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

204

C₂H₂⁺

acetylene cation

205

H₂CC^-

vinylidene anion

206

HCCH^-

acetylene anion

207

HCCH^-

acetylene anion

208

Si₂H₂

disilyne

209

Si₂H₂

disilyne

210

Si₂H₂

disilyne

211

Si₂H₂

disilyne

212

CH₃Li

methyl lithium

¹A₁

C_3v

213

CH₂BH

methyleneborane

¹A₁

C_2v

214

C₂H₃

vinyl

²A^'

C_s

215

C₂H₃^-

vinyl anion

¹A^'

C_s

216

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

217

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

218

C₂H₄

Ethylene

¹A_g

D_2h

219

C₂H₄^-

Ethylene anion

²A_g

C_2h

220

C₂H₄⁺

Ethylene cation

²B₃

D₂

221

Si₂H₄

Disilene

222

Si₂H₄

Disilene

223

Si₂H₄

Disilene

224

CH₃BH₂

methylborane

¹A^'

C_s

225

C₂H₅

Ethyl radical

²A^'

C_s

226

C₂H₆

Ethane

¹A_1g

D_3d

227

Si₂H₆

disilane

¹E_u

D_3d

228

LiN

Lithium Nitride

³Σ

C_∞v

229

LiP

Lithium monophosphide

230

LiP

Lithium monophosphide

231

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

232

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

233

MgN

Magnesium Nitride

234

MgN

Magnesium Nitride

235

Boron monophosphide

³Π

C_∞v

236

Boron monophosphide

¹Σ

C_∞v

237

AlP

Aluminum monophosphide

³Σ

C_∞v

238

AlP

Aluminum monophosphide

³Π

C_∞v

239

AlP

Aluminum monophosphide

¹Σ

C_∞v

240

GaP

Gallium monophosphide

³Σ

C_∞v

241

GaP

Gallium monophosphide

¹Σ

C_∞v

242

GaAs

Gallium arsenide

³Π

243

GaAs

Gallium arsenide

¹Σ

244

boron nitride

³Π

C_∞v

245

boron nitride

¹Σ

C_∞v

246

Cyano radical

²Σ

C_∞v

247

CN^-

cyanide anion

¹Σ

C_∞v

248

SiP

Silicon monophosphide

²Π

C_∞v

249

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

250

N₂

Nitrogen diatomic

251

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

252

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

253

Phosphorus mononitride

¹Σ

C_∞v

254

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

255

HCN

Hydrogen cyanide

¹Σ

C_∞v

256

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

257

HNC⁺

hydrogen isocyanide cation

258

HCP⁺

Phosphaethyne cation

259

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

260

LiNH₂

lithium amide

261

HBNH

Boranimine

¹Σ

C_∞v

262

H₂NN

Isodiazene

263

N₂H₂

(E)-diazene

¹A_g

C_2h

264

N₂H₂

(Z)-Diazene

¹A₁

C_2v

265

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

266

CH₂NH

Methanimine

¹A^'

C_s

267

CH₂NH⁺

Methanimine cation

268

CHNH₂

aminomethylene

269

CHNH₂⁺

Aminocarbene cation

270

CH₂PH

Phosphaethene

¹A^'

C_s

271

BH₂NH₂

Boranamine

272

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

273

N₂H₄

Hydrazine

¹A

C₂

274

N₂H₄⁺

hydrazine cation

²A_G

C_2h

275

CH₃NH₂

methyl amine

¹A^'

C_s

276

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

277

SiH₃NH₂

Silane, amino

278

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

279

BH₃PH₃

borane phosphine

280

BH₃NH₃

borane ammonia

¹A₁

C_3v

281

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

282

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

283

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

284

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

285

N₂H₇⁺

ammonia ammonium dimer

286

LiO

lithium oxide

²Σ

C_∞v

287

LiS

Lithium monosulfide

²Π

C_∞v

288

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

289

NaO

sodium monoxide

²Σ

C_∞v

290

NaS

Sodium sulfide

²Π

C_∞v

291

LiSe

Lithium monoselenide

292

boron monoxide

²Σ

C_∞v

293

ScO

Scandium monoxide

²Σ

C_∞v

294

GaO

Gallium monoxide

²Σ

C_∞v

295

GaS

Gallium monosulfide

296

Carbon monoxide

¹Σ

C_∞v

297

CO^-

carbon monoxide anion

²Π

C_∞v

298

CO⁺

carbon monoxide cation

²Σ

C_∞v

299

SiO

Silicon monoxide

¹Σ

C_∞v

300

SiS

silicon monosulfide

¹Σ

C_∞v

301

TiO

Titanium monoxide

³Δ

C_∞v

302

CSe

Carbon monoselenide

¹Σ

C_∞v

303

GeO

Germanium monoxide

¹Σ

C_∞v

304

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

305

GeS

Germanium monosulfide

¹Σ

C_∞v

306

SiSe

Silicon Monoselenide

307

SiSe⁺

Silicon Monoselenide cation

308

GeSe

Germanium monoselenide

309

Nitric oxide

²Π

C_∞v

310

NO^-

nitric oxide anion

³Σ

C_∞v

311

NO⁺

nitric oxide cation

¹Σ

C_∞v

312

Mononitrogen monosulfide

²Π

C_∞v

313

Phosphorus monoxide

²Π

C_∞v

314

phosphorus sulfide

²Σ

C_∞v

315

Vanadium monoxide

⁴Σ^-

316

NSe

Nitrogen monoselenide

²Π

C_∞v

317

AsS

Arsenic monosulfide

²Π

C_∞v

318

PSe

Phosphorus monoselenide

²Π

C_∞v

319

AsSe

Arsenic monoselenide

²Π

C_∞v

320

O₂

Oxygen diatomic

³Σ_g

D_∞h

321

O₂^-

oxygen diatomic anion

²Π

D_∞h

322

O₂^--

dioxygen dianion

323

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

324

Sulfur monoxide

³Σ

C_∞v

325

Sulfur monoxide

¹Σ

C_∞v

326

SO⁺

sulfur monoxide cation

²Π

C_∞v

327

S₂

Sulfur diatomic

³Σ_g

D_∞h

328

SeO

Selenium monoxide

³Σ

C_∞v

329

Se₂

Selenium diatomic

³Σ_g

D_∞h

330

LiOH

lithium hydroxide

¹Σ

C_∞v

331

BeOH

beryllium monohydroxide

²A^'

C_s

332

BeOH

beryllium monohydroxide

²Σ

C_∞v

333

HBO

Boron hydride oxide

¹Σ

C_∞v

334

HBS

hydrogen boron sulfide

¹Σ

C_∞v

335

COH

Hydroxymethylidyne

336

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

337

HCO

Formyl radical

²A^'

C_s

338

HCO^-

formyl anion

¹A^'

C_s

339

HCO⁺

Formyl cation

¹Σ

C_∞v

340

HNO

Nitrosyl hydride

¹A^'

C_s

341

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

342

NOH

Hydroxyimidogen

³A^"

C_s

343

NOH⁺

O-protonated nitric oxide

²A^'

C_s

344

HO₂

Hydroperoxy radical

²A^"

C_s

345

HO₂⁺

Hydroperoxy cation

³A^"

C_s

346

HSO⁺

Sulfur Monoxide, S-protonated

347

SOH

Sulfur Hydroxide

348

SOH⁺

Sulfur Monoxide, protonated

349

H₂CO

Formaldehyde

¹A₁

C_2v

350

H₂CO^-

formaldehyde anion

²A^'

C_s

351

H₂CO^-

formaldehyde anion

352

H₂CO⁺

formaldehyde cation

²B₂

C_2v

353

H₂CS

Thioformaldehyde

¹A₁

C_2v

354

H₂CS^-

thioformaldehyde anion

355

H₂CS^-

thioformaldehyde anion

356

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

357

H₂CSe

Selenoformaldehyde

358

H₂NO

nitroxide

²B₁

C_2v

359

H₂NO

nitroxide

²A^'

C_s

360

H₂O₂

Hydrogen peroxide

¹A

C₂

361

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

362

H₂OO

water oxide

363

HOSH

hydrogen thioperoxide

364

H₂S₂

Disulfane

¹A

C₂

365

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

366

H₂Se₂

hydrogen diselenide

367

CH₂OH

Hydroxymethyl radical

²A

C₁

368

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

369

CH₃O^-

methoxy anion

¹A₁

C_3v

370

CH₃O⁺

Methoxy cation

³A₁

C_3v

371

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

372

NH₂OH

hydroxylamine

¹A^'

C_s

373

NH₂OH⁺

Hydroxylamine cation

374

NH₂SH

Thiohydroxylamine

375

NH₂SH

Thiohydroxylamine

376

NH₃S

sulfidoazane

377

CH₃OH

Methyl alcohol

¹A^'

C_s

378

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

379

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

380

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

381

CH₃SH

Methanethiol

¹A^'

C_s

382

CH₃SH⁺

Methanethiol cation

²A^"

C_s

383

SiH₃OH

silanol

384

NH₂OH₂⁺

protonated hydroxylamine

385

NH₃OH⁺

N-protonated hydroxylamine

386

H₂OH₂O

water dimer

¹A^'

C_s

387

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

388

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

389

LiF

lithium fluoride

¹Σ

C_∞v

390

LiCl

lithium chloride

¹Σ

C_∞v

391

NaF

sodium fluoride

¹Σ

C_∞v

392

NaF⁺

sodium fluoride cation

²Σ

C_∞v

393

NaCl

Sodium Chloride

¹Σ

C_∞v

394

LiBr

Lithium Bromide

¹Σ

C_∞v

395

LiF⁺

lithium fluoride cation

²Π

C_∞v

396

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

397

TiCl

Titanium Monochloride

⁴Σ

C_∞v

398

ZnF

Zinc monofluoride

²Σ

C_∞v

399

Boron monofluoride

¹Σ

C_∞v

400

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

401

AlCl

Aluminum monochloride

¹Σ

C_∞v

402

ScF

Scandium monofluoride

¹Σ

C_∞v

403

GaF

Gallium monofluoride

¹Σ

C_∞v

404

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

405

AlBr

Aluminum monobromide

406

GaCl

Gallium monochloride

¹Σ_G

C_∞v

407

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

408

GaBr

Gallium monobromide

409

Fluoromethylidyne

²Π

C_∞v

410

SiF

silicon monofluoride

²Π

C_∞v

411

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

412

SiCl

Clorosilylidyne

²Π

C_∞v

413

CBr

Carbon monobromide

²Π

C_∞v

414

GeF

Germanium monofluoride

²Π

C_∞v

415

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

416

GeCl

Germanium monochloride

²Π

C_∞v

417

GeCl⁺

Germanium monochloride cation

418

SiBr

Silicon monobromide

²Π

C_∞v

419

SiBr⁺

Silicon monobromide cation

420

NCl

nitrogen monochloride

³Σ

C_∞v

421

AsF

Arsenic monofluoride

³Σ

C_∞v

422

AsCl

Arsenic monochloride

³Σ

C_∞v

423

PBr

Phosphorus monobromide

424

Oxygen monofluoride

²Π

C_∞v

425

ClO

Monochlorine monoxide

²Π

C_∞v

426

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

427

Monosulfur monofluoride

²Π

C_∞v

428

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

429

SCl

sulfur monochloride

²Π

C_∞v

430

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

431

BrO

Bromine monoxide

²Π

C_∞v

432

BrO⁺

Bromine monoxide cation

433

SeF

Selenium monofluoride

²Π

C_∞v

434

SBr

Sulfur monobromide radical

435

SBr⁺

Sulfur monobromide cation

436

SeCl

Selenium monochloride

²Π

C_∞v

437

SeBr

Selenium monobromide

438

BrCl

Bromine monochloride

¹Σ

C_∞v

439

F₂

Fluorine diatomic

¹Σ_g

D_∞h

440

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

441

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

442

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

443

ClF⁺

clorine monofluoride cation

²Π

C_∞v

444

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

445

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

446

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

447

BrF

Bromine monofluoride

¹Σ

C_∞v

448

Br₂

Bromine diatomic

¹Σ_g

D_∞h

449

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

450

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

451

HCF

Fluoromethylene

¹A^'

C_s

452

HCF

Fluoromethylene

³A^"

C_s

453

HSiF

fluorosilylene

454

HSiCl

Chlorosilylene

455

HSiBr

monobromosilylene

456

HOF

Hypofluorous acid

¹A^'

C_s

457

HOCl

hypochlorous acid

¹A^'

C_s

458

HOCl⁺

hypochlorous acid cation

459

HOBr

Hypobromous acid

¹A^'

C_s

460

F₂H⁺

Fluorine, protonated

¹A^'

C_s

461

ClFH⁺

Chlorine fluoride, F-protonated

462

FClH⁺

Chlorine fluoride, Cl-protonated

463

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

464

CH₂Br

bromomethyl radical

465

CH₂F

fluoromethyl radical

²A

C_s

466

CH₂F⁺

fluoromethyl cation

467

CH₂Cl⁺

chloromethyl cation

468

CH₂Cl

chloromethyl radical

²A^'

C_s

469

CH₂Cl

chloromethyl radical

²B₁

C_2v

470

NH₂Cl

chloramine

¹A^'

C_s

471

CH₃F⁺

methyl fluoride cation

472

CD₃F

methylfluoride-d3

¹A₁

C_3v

473

CH₃F

Methyl fluoride

¹A₁

C_3v

474

CH₃Cl

Methyl chloride

¹A₁

C_3v

475

CH₃Cl⁺

Methyl chloride cation

476

SiH₃F

monofluorosilane

¹A₁

C_3v

477

SiH₃Cl

chlorosilane

¹A₁

C₁

478

CH₃Br

methyl bromide

¹A₁

C_3v

479

GeH₃F

monofluorogermane

480

GeH₃Cl

monochlorogermane

481

SiH₃Br

bromosilane

¹A₁

C_3v

482

NH₃Cl⁺

protonated monochloroammonia

483

CH₃ClH⁺

methyl chloride, protonated

484

NH₄Cl

Ammonium chloride

485

LiNe⁺

Lithium Neon cation

486

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

487

Ar₂

Argon diatomic

¹S_g

D_∞h

488

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

489

Li₃

Lithium trimer

²B₂

C_2v

490

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

491

C₃

carbon trimer

¹Σ_g

D_∞h

492

C₃

carbon trimer

¹A₁

C_2v

493

SiC₂

Silicon dicarbide

494

C₃H₃

cyclopropenyl radical

²A^'

C_s

495

C₃H₄

cyclopropene

¹A₁

C_2v

496

CH₂CCH₂

allene

¹A₁

D_2d

497

CH₃CCH

propyne

¹A^'

C_3v

498

C₃H₅

Allyl radical

²A₂

C_2v

499

C₃H₅

Allyl radical

²A^"

C_s

500

C₃H₆

Cyclopropane

¹A₁^'

D_3h

501

CH₂CHCH₃

Propene

¹A^'

C_s

502

C₃H₇

n-Propyl radical

²A^"

C₁

503

C₃H₇⁺

cyclopropane, protonated

504

CH₃CHCH₃

Isopropyl radical

²A

C₂

505

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

506

C₃H₈

Propane

¹A₁

C_2v

507

Si₃H₈

trisilane

508

LiCN

lithium cyanide

¹Σ

C*V LiCN

509

LiCN

lithium cyanide

¹A^'

C_s

510

LiCN

lithium cyanide

¹Σ

C*V LiNC

511

NaCN

Sodium Cyanide

¹Σ

C_∞v

512

NaCN

Sodium Cyanide

¹A

C_s

513

NaCN

Sodium Cyanide

¹Σ

C_∞v

514

ZnCN

Zinc monocyanide

²Σ

C_∞v

515

ZnNC

Zinc isocyanide

²Σ

C_∞v

516

AlCN

Aluminum monocyanide

517

AlNC

Aluminum isocyanide

518

CNN

Diazocarbene

519

N₃

azide radical

²Π_g

D_∞h

520

N₃⁺

azide cation

³Σ_g

D_∞h

521

N₃⁺

azide cation

³Σ

C_∞v

522

HCCN

cyanomethylene

³A^"

C_s

523

HCCN

cyanomethylene

³Σ

C_∞v

524

HCCN

cyanomethylene

525

HN₃

hydrogen azide

¹A^'

C_s

526

HN₃⁺

Hydrazoic acid cation

527

HNCNH

diiminomethane

¹A

C₂

528

NH₂CN

cyanamide

¹A₁

C_2v

529

HNNNH⁺

1,2-Triazadienium

530

NH₂NN⁺

hydrazoic acid, protonated

531

CH₃CN

Acetonitrile

¹A₁

C_3v

532

CH₃CN^-

acetonitrile anion

²E

C_3v

533

CH₃CN^-

acetonitrile anion

²A^'

C_s

534

CHNCH₂

2H-Azirine

535

CHNHCH

1H-Azirine

536

H₂CCNH

Ethenimine

537

H₂CNCH

methyleneaminomethylene

538

HCCNH₂

Ethynamine

539

HCNCH₂⁺

2H-Azirine cation

540

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

541

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

542

NH₂CNH⁺

cyanamide, cn protonated

543

NH₃CN⁺

cyanamide, amine protonated

544

CH₂CHNH

vinylazine

²A^"

CS cis

545

CH₂CHNH

vinylazine

²A^"

CS trans

546

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

547

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

548

CH₃CH₂NH₂

Ethylamine

549

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

550

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

551

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

552

Li₂O

dilithium oxide

¹Σ_g

D_∞h

553

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

554

Li₂S

dilithium sulfide

¹A₁

C_2v

555

Na₂O

disodium monoxide

¹Σ_g

Linear

556

Na₂O

disodium monoxide

¹A₁

C_2v

557

Na₂S

Sodium sulfide

558

Na₂S

Sodium sulfide

559

LiO₂

Lithium dioxide

560

NaO₂

Sodium superoxide

561

CCO

Dicarbon monoxide

³Σ

C_∞v

562

CCO

Dicarbon monoxide

¹Π

C_∞v

563

NCO

isocyanato radical

²Π

C_∞v

564

N₂O

Nitrous oxide

¹Σ

C_∞v

565

N₂O^-

Nitrous oxide anion

²A^'

C_s

566

CO₂

Carbon dioxide

¹Σ_g

D_∞h

567

OCS

Carbonyl sulfide

¹Σ

C_∞v

568

CS₂

Carbon disulfide

¹Σ_g

D_∞h

569

CS₂^-

Carbon disulfide anion

²A₁

C_2v

570

TiO₂

Titanium dioxide

¹A₁

C_2v

571

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

572

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

573

OCSe

Carbonyl selenide

¹Σ

C_∞v

574

SCSe

Carbon sulfide selenide

575

CSe₂

Carbon diselenide

¹A₁

D_∞h

576

NO₂

Nitrogen dioxide

²A₁

C_2v

577

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

578

NSO

sulfinyl amidogen

579

SNO

Nitrogen oxide sulfide

580

O₃

Ozone

¹A₁

C_s

581

SO₂

Sulfur dioxide

¹A₁

C_2v

582

SSO

Disulfur monoxide

¹A^'

C_s

583

S₃

Sulfur trimer

¹A₁

C_2v

584

S₃

Sulfur trimer

585

S₃⁺

Sulfur trimer cation

²B₂

C_2v

586

SeO₂

Selenium dioxide

¹A₁

C_2v

587

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

588

HCCO

ketenyl radical

²Π

C_∞v

589

HCCO

ketenyl radical

²A^"

C_s

590

HCNO

fulminic acid

¹Σ

C_∞v

591

HCNO

fulminic acid

¹A^'

C_s

592

HNCS

Isothiocyanic acid

593

HSCN

thiocyanic acid

¹A^'

C_s

594

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

595

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

596

HOCO

Hydrocarboxyl radical

¹A^'

cis

597

HOCO

Hydrocarboxyl radical

¹A^'

trans

598

O₃H⁺

protonated ozone

¹A^'

C_s

599

O₃H⁺

protonated ozone

600

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

601

C₂H₂O

Oxirene

¹A₁

C_2v

602

CH₂CO

Ketene

¹A₁

C_2v

603

CH₂CS

Thioketene

604

Be(OH)₂

Beryllium hydroxide

605

NH₂NO

Nitrosamide

¹A

C₁

606

H₂COO

Dioxymethyl radical

²A^'

C_s

607

H₂COO⁺

dioxymethyl cation

²A^'

C_s

608

HCOOH

Formic acid

¹A^'

C_s

609

HCOOH

Formic acid

610

HSSSH

trisulfane

¹A^'

C_s

611

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

612

BH₃CO

Borane carbonyl

¹A₁

C_3v

613

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

614

CH₂COH⁺

ketene, protonated

615

CH₂NOH

formaldoxime

¹A^'

C_s

616

CH₃NO

nitrosomethane

¹A^'

C_s

617

CHONH₂

formamide

¹A^'

Planar

618

CHONH₂

formamide

¹A

Non-Planar

619

CNOH₃

1,2-oxaziridine

¹A

C₁

620

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

621

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

622

CHSNH₂

thioformamide

623

NHCHSH

Methanimidothioic acid

624

C₂H₄O

Ethylene oxide

¹A₁

C_2v

625

C₂H₄O⁺

ethylene oxide cation

626

CH₃CHO

Acetaldehyde

¹A^'

C_s

627

CH₃CHO⁺

acetaldehyde cation

628

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

629

C₂H₄S

Thiirane

¹A₁

C_2v

630

CH₂CHSH

Ethenethiol

631

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

632

NH₂CHOH⁺

Formamide, O-protonated

633

CH₃SSH

Hydrogen methyl disulfide

634

HSCH₂SH

Methanedithiol

635

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

636

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

637

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

638

NH₂CH₂OH

aminomethanol

639

CH₃CH₂OH

Ethanol

¹A^'

C_s

640

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

641

CH₃CH₂SH

ethanethiol

¹A^'

C_s

642

CH₃CH₂SH

ethanethiol

¹A

C₁

643

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

644

CH₃SCH₃⁺

dimethyl sulfide cation

645

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

646

CuF₂

Copper difluoride

²Π_g

D_∞h

647

CNF

iso cyanogen fluoride

¹Σ

C_∞v

648

BrCN

Cyanogen bromide

¹Σ

C_∞v

649

FBO

Boron monofluoride monoxide

650

BeBr₂

Beryllium bromide

651

FCO

Carbonyl fluoride

²A^'

C_s

652

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

653

ClCO

carbonyl monochloride

²A^'

C_s

654

BF₂

Boron difluoride radical

²A₁

C_2v

655

FNO

Nitrosyl fluoride

¹A^'

C_s

656

ClNO

Nitrosyl chloride

¹A^'

C_s

657

FNS

Thionitrosyl fluoride

¹A^'

C_s

658

FSN

Thiazyl fluoride

¹A^'

C_s

659

OPCl

Phosphorus oxychloride

660

CF₂

Difluoromethylene

¹A₁

D_∞h

661

CFCl

chlorofluoromethylene

¹A^'

C_s

662

SiF₂

Silicon difluoride

¹A₁

C_2v

663

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

664

GeCl₂

Germanium dichloride

¹A₁

C_2v

665

CBr₂

dibromomethylene

¹A₁

C_2v

666

CBr₂

dibromomethylene

³B₁

C_2v

667

FOO⁺

Fluorine dioxide cation

668

OClO

Chlorine dioxide

²B₁

D_∞h

669

OClO^-

Chlorine dioxide anion

¹A^'

C_s

670

ClSO

Sulfur chloride oxide

²A^"

C_s

671

BrOO

Bromine dioxide

672

OBrO

Bromine dioxide radical

²B₁

C_2v

673

PF₂

Phosphorus difluoride

674

PF₂⁺

Phosphorus difluoride cation

675

FClO

chlorosyl fluoride

¹A^'

C_s

676

ClOF

Chlorine hypofluorite

¹A^'

C_s

677

SF₂

sulfur difluoride

¹A₁

C_2v

678

SeF₂

Selenium difluoride

679

SeCl₂

Selenium Dichloride

680

SBr₂

Sulfur dibromide

681

SeBr₂

Selenium dibromide

682

Br₃^-

tribromide anion

683

SFCl

Sulfur chloride fluoride

684

HCCF

Fluoroacetylene

¹Σ

C_∞v

685

HCCCl

Chloroacetylene

¹Σ

C_∞v

686

HCCBr

bromoacetylene

¹Σ

C_∞v

687

HFCO⁺

formyl fluoride cation

²A^'

C_s

688

CHCl₂

dichloromethyl radical

²B₁

C_2v

689

CHCl₂

dichloromethyl radical

²A^'

C_s

690

CHF₂

difluoromethyl radical

²A

C_s

691

CHF₂⁺

difluoromethyl cation

692

CHFCl

Chlorofluoromethyl radical

693

CHFCl⁺

Chlorofluoromethyl cation

694

CHCl₂⁺

dichloromethyl cation

695

CHBr₂

dibromomethyl radical

696

NHF₂

difluoramine

697

NHCl₂

dichloroamine

698

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

699

SiH₂F₂

difluorosilane

700

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

701

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

702

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

703

CH₂Br₂

dibromomethane

¹A₁

C_2v

704

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

705

CH₃MgBr

Methyl Magnesium Bromide

706

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

707

CH₂FOH

fluoromethanol

708

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

709

CHClCH₃

1-chloroethyl radical

²A

C₁

710

C₂H₅Br

Ethyl bromide

¹A^'

C_s

711

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

712

C₄

Carbon tetramer

³Σ_g

D_∞h

713

C₄

Carbon tetramer

714

C₄H₂

Diacetylene

¹Σ_g

D_∞h

715

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

716

C₄H₄

Tetrahedrane

717

C₄H₆

1-Methylcyclopropene

¹A

C₁

718

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

719

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

720

C₄H₈

methylcyclopropane

¹A^'

C_s

721

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

722

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

723

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

724

Li₃N

trilithium nitride

¹A^'

D_3h

725

Li₃N

trilithium nitride

¹A₁

C_3v

726

C₂N₂

Cyanogen

¹Σ_g

D_∞h

727

As₄

Arsenic tetramer

¹A₁

T_d

728

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

729

H₂CNCN

cyanamide, methylene

730

HNCCNH

Ethenediimine

731

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

732

CH₃N₃

methyl azide

¹A^'

C_s

733

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

734

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

735

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

736

C₂H₅CN

ethyl cyanide

¹A^'

C_s

737

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

738

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

739

H₂NCHCHNH₂

diaminoethylene

740

CH₇N₃

triaminomethane

741

C₄H₈

cyclobutane

¹A₁

D_2d

742

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

743

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

744

N(SiH₃)₃

trisilylamine

745

(CH₃)₃NH⁺

protonated trimethyl amine

746

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

747

C₃O

Tricarbon monoxide

¹Σ

C_∞v

748

ONNO

NO dimer

¹A_g

trans C2H

749

ONNO

NO dimer

¹A₁

cis C2V

750

S₂N₂

Disulfur dinitride

¹A_G

D_2h

751

CS₃^--

Carbonotrithioate

752

NO₃^-

nitrate anion

¹A₁^'

D_3h

753

SO₃

Sulfur trioxide

¹A₁^'

D_3h

754

SO₃^--

Sulfate dianion

755

S₄

Sulfur tetramer

756

S₄

Sulfur tetramer

757

S₄

Sulfur tetramer

758

HNO₃

Nitric acid

¹A^'

C_s

759

NH₂NO₂

nitramide

¹A^'

C_s

760

C₃H₂O

Propadienal

761

C₃H₂O

Propadienal

762

C₂H₂O₂

Ethanedial

¹A_g

C_2h

763

H₂SO₃

Sulfurous acid

¹A^'

C_s

764

C₂H₃NO

Nitrosoethylene

765

CH₃NCO

methylisocyante

766

HOCH₂CN

cyanomethanol

767

CH₃NO₂

Methane, nitro-

¹A^'

C_s

768

NH₂COOH

Carbamic acid

¹A^'

C_s

769

NH₂COOH

Carbamic acid

¹A

C₁

770

H₃AlO₃

Aluminum hydroxide

771

CH₂CHCHO

Acrolein

¹A^'

C_s

772

CH₂CHCHO

Acrolein

773

NH₂CONH₂

Urea

¹A₁

C_2v

774

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

775

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

776

CH₃COCH₂

Acetonyl radical

²A^"

C_s

777

CH₂C(OH)NH₂

1-amino vinyl alchohol

778

CH₃C(OH)=NH

Ethaninidic acid

779

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

780

HCONHCH₃

N-methylformamide

¹A^'

CS cis

781

HCONHCH₃

N-methylformamide

¹A^'

CS trans

782

CH₃CSNH₂

Ethanethioamide

783

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

784

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

785

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

786

C₃H₅OH

Cyclopropanol

¹A

C₁

787

C₃H₆O

2-Propen-1-ol

¹A

C₁

788

C₃H₆O

Acetone enol

¹A^'

C_s

789

C₃H₆O

Oxetane

¹A₁

C_2v

790

C₃H₆O

Oxetane

¹A^'

C_s

791

CH₃CH₂CHO

Propanal

¹A^'

C_s

792

CH₃COCH₃

Acetone

¹A₁

C_2v

793

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

794

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

795

C₃H₇OH

1-Propanol

796

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

797

Li₂F₂

Lithium fluoride dimer

798

FNO₂

Nitryl fluoride

¹A₁

C_2v

799

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

800

ClONO

chlorine nitrite

¹A^'

CS cis

801

CF₂O

Carbonic difluoride

¹A₁

C_2v

802

CF₂O⁺

Carbonic difluoride cation

803

BF₃⁺

boron trifluoride cation

²B₂

C_2v

804

BF₃⁺

boron trifluoride cation

805

BClF₂

Chlorodifluoroborane

806

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

807

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

808

BCl₃⁺

Boron Trichloride cation

809

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

810

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

811

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

812

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

813

CF₂Cl

difluorochloromethyl radical

814

SiF₃

Silicon trifluoride radical

²A₁

C_3v

815

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

816

CFCl₂

dichlorofluoromethyl radical

817

CBr₃

tribromomethyl radical

818

ClO₂F

Chloryl fluoride

¹A^'

C_s

819

ClOOCl

Dichlorine dioxide

¹A

C₂

820

SSCl₂

Thiothionyl chloride

821

NF₃

Nitrogen trifluoride

¹A₁

C_3v

822

NCl₃

nitrogen trichloride

¹A₁

C_3v

823

AsCl₃

Arsenous trichloride

¹A₁

C_3v

824

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

825

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

826

ClF₃

Chlorine trifluoride

¹A₁

C_2v

827

HClO₃

Chloric Acid

¹A^'

C_s

828

HClO₃

Chloric Acid

¹A

C₁

829

CHF₃

Methane, trifluoro-

¹A₁

C_3v

830

SiHF₃

trifluorosilane

831

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

832

CHFClBr

fluorochlorobromomethane

¹A

C₁

833

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

834

CHBr₂F

dibromofluoromethane

835

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

836

AsF₃H⁺

Arsenic trifluoride, protonated

837

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

838

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

839

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

840

CHBrCHBr

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

841

CHBrCHBr

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

842

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

843

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

844

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

845

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

846

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

847

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

848

CH₂BrCH₂Cl

1-bromo-2-chloroethane

849

CH₂BrCH₂Cl

1-bromo-2-chloroethane

850

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

851

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

852

CH₂CHCH₂F

Allyl Fluoride

853

CH₂CHCH₂F

Allyl Fluoride

854

CH₃CHCHF

trans-1-Fluoro-1-propene

855

CH₂FCH₂OH

2-fluoroethanol

856

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

857

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

858

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

859

CH₂FCH₂CH₃

1-Fluoropropane

860

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

861

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

862

B₅H₉

pentaborane9

863

C₅H₄

pentatetraene

864

C₅H₆

Propellane

¹A₁

D_3h

865

C₅H₈

Bicyclo[1.1.1]pentane

866

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

867

CH₂N₄

1H-Tetrazole

¹A^'

C_s

868

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

869

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

870

C₄H₄N

pyrrolide radical

²A₂

C_2v

871

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

872

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

873

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

874

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

875

C₄H₅N

Pyrrole

¹A₁

C_2v

876

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

877

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

878

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

879

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

880

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

881

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

882

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

883

B₂O₃

diboron trioxide

884

B₂O₃

diboron trioxide

885

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

886

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

887

CHOOCHO

diformyl ether

888

C₃H₃NO

Isoxazole

¹A^'

C_s

889

C₃H₃NO

Oxazole

¹A^'

C_s

890

C₃H₃NS

Thiazole

891

C₄H₄O

Furan

¹A₁

C₂

892

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

893

C₄H₄Se

selenophene

894

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

895

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

896

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

897

CH₂CHSCHCH₂

Divinyl sulfide

898

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

899

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

900

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

901

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

902

C₄H₁₀O

1-Butanol

¹A^'

C_s

903

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

904

C₄H₁₀O

Methyl propyl ether

¹A

C₁

905

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

906

C₄H₉SH

1-Butanethiol

907

BrONO₂

Bromine nitrate

¹A^'

C_s

908

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

909

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

910

TiF₄

Titanium tetrafluoride

¹A₁

T_d

911

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

912

GeF₄

Germanium tetrafluoride

¹A₁

T_d

913

CCl₄

Carbon tetrachloride

¹A₁

T_d

914

CBrCl₂F

bromodichlorofluoromethane

915

CBr₂ClF

dibromochlorofluoromethane

916

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

917

CFBr₃

fluorotribromomethane

¹A₁

C_3v

918

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

919

SiBr₄

Silicon tetrabromide

¹A₁

T_d

920

GeBr₄

Germanium tetrabromide

921

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

922

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

923

SeF₄

Selenium tetrafluoride

924

SCl₄

Sulfur tetrachloride

925

CH₂ClCCCl

1,3-dichloropropyne

926

CHCl₂CCH

3,3-dichloropropyne

927

CHCl₂CHO

dichloroacetaldehyde

928

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

929

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

930

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

931

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

932

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

933

CH₂FCH₂CH₂F

1,3-difluoropropane

934

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

935

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

936

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

937

C₂H₂N₂O

Furazan

938

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

939

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

940

C₆H₂

hexatriyne

¹Σ_g

D_∞h

941

C₆H₆

Prismane

942

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

943

C₆H₆

Benzene

¹A_1g

D_6h

944

C₆H₆

Benzvalene

¹A₁

C_2v

945

C₆H₆

Dewar Benzene

946

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

947

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

948

C₆H₈

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

¹A^'

C_2h

949

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

950

C₆H₁₀

3-Hexyne

¹A₁

C_2v

951

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

952

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

953

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

954

C₆H₁₂

hex-1-ene

¹A^'

C_s

955

N₃P₃

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

956

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

957

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

958

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

959

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

960

C₃H₂O₃

vinylene carbonate

961

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

962

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

963

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

964

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

965

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

966

C₅H₆O

2H-Pyran

967

C₅H₆O

Pentadienal

968

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

969

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

970

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

971

C₅H₈O

Cyclopentanone

¹A

C₂

972

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

973

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

974

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

975

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

976

C₄F₂

difluorobutadiyne

977

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

978

C₂ClF₃

Ethene, chlorotrifluoro-

979

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

980

CFClCClF

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

¹A_G

C_2h

981

CFClCFCl

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

¹A₁

C_2v

982

C₂Br₄

tetrabromoethene

983

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

984

SiF₅^-

silicon pentafluoride anion

985

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

986

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

987

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

988

CHFClCHClF

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

¹A_G

C_i

989

CHFClCHFCl

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

¹A

C₂

990

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

991

CHCl₂CHCl₂

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

992

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

993

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

994

C₄H₈O₂

Butanoic acid

¹A

C₁

995

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

996

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

997

CH(CN)₃

tricyanomethane

998

HN=C=C(CN)₂

Dicyanoketenimine

999

C₅H₄O₂

furfural

¹A^'

OCCO cis

1000

C₅H₄O₂

furfural

¹A^'

OCCO trans

1001

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1002

C₅H₈O₂

Acetylacetone

¹A

C₂

1003

C₇H₁₀

Norbornene

1004

C₆H₁₂O

Oxepane

1005

F₂CCCF₂

tetrafluoroallene

1006

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1007

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1008

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1009

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1010

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1011

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1012

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1013

C₈H₆

Calicene

¹A₁

C_2v

1014

C₈H₈

cubane

¹A_1G

O_h

1015

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1016

S₄N₄

Tetrasulfur tetranitride

1017

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1018

C₅H₉NO₂

Proline

¹A

C₁

1019

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1020

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1021

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1022

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1023

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1024

C₆H₄Cl₂

1,4-dichlorobenzene

1025

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1026

C(CN)₄

tetracyanomethane

¹A₁

T_d

1027

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1028

C₃F₆

hexafluoropropene

1029

C₁₀H₈

Azulene

¹A₁

C_2v

1030

C₁₀H₈

naphthalene

¹A_g

D_2h

1031

C₁₀H₁₀

bullvalene

1032

C₁₀H₂₂

Decane

¹A_G

C_2h

1033

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1034

C₁₂H₈

biphenylene

¹A_g

D_2h

1035

S₂F₁₀

disulphur decafluoride

1036

C₁₃H₁₀

Fluorene

1037

C₆H₅COC₆H₅

benzophenone

¹A

C₂

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li	Lithium atom	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K	Potassium atom	k
16	K^-	Potassium atom anion	k-
17	K⁺	Potassium atom cation	k+
18	Cu	Copper atom	cu
19	Cu^-	Copper atom anion	cu-
20	Cu⁺	Copper atom cation	cu+
21	LiH	Lithium Hydride	lih
22	LiH^-	lithium hydride anion	lih-
23	NaH	sodium hydride	nah
24	NaH^-	sodium hydride anion	nah-
25	KH	Potassium hydride	kh
26	KH⁺	Potassium hydrogen cation	kh+
27	Be	Beryllium atom	be
28	Be^-	Beryllium atom anion	be-
29	Be⁺	Beryllium atom cation	be+
30	Mg	Magnesium atom	mg
31	Mg^-	Magnesium atom anion	mg-
32	Mg⁺	Magnesium atom cation	mg+
33	Ca	Calcium atom	ca
34	Ca^-	Calcium atom anion	ca-
35	Ca⁺	Calcium atom cation	ca+
36	Zn	Zinc atom	zn
37	Zn^-	Zinc atom anion	zn-
38	Zn⁺	Zinc atom cation	zn+
39	BeH^-	berylium monohydride anion	beh-
40	BeH⁺	beryllium monohydride cation	beh+
41	MgH^-	magnesium monohydride anion	mgh-
42	MgH⁺	magnesium monohydride cation	mgh+
43	CaH	Calcium monohydride	cah
44	CaH⁺	Calcium monohydride cation	cah+
45	ZnH	Zinc monohydride	znh
46	BeH₂	beryllium dihydride	beh2
47	CaH₂	Calcium Hydride	cah2
48	ZnH₂	Zinc hydride	znh2
49	B	Boron atom	b
50	B^-	Boron atom anion	b-
51	B⁺	Boron atom cation	b+
52	BH^-	boron monohydride anion	bh-
53	BH⁺	boron monohydride cation	bh+
54	AlH	aluminum monohydride	alh
55	AlH^-	aluminum monohydride anion	alh-
56	AlH⁺	aluminum monohydride cation	alh+
57	BH₂	boron dihydride	bh2
58	BH₂⁺	Boron dihydride cation	bh2+
59	AlH₂	aluminum dihydride	alh2
60	AlH₂^-	aluminum dihydride anion	alh2-
61	AlH₂⁺	aluminum dihydride cation	alh2+
62	BH₃	boron trihydride	bh3
63	BH₃^-	boron trihydride anion	bh3-
64	AlH₃⁺	aluminum trihydride cation	alh3+
65	GaH₃	Gallium trihydride	gah3
66	AlH₄^-	Aluminum tetrahydride anion	alh4-
67	C^-	Carbon atom anion	c-
68	C⁺	Carbon atom cation	c+
69	Si⁺	Silicon atom cation	si+
70	Ti	Titanium atom	ti
71	Ti^-	Titanium atom anion	ti-
72	Ti⁺	Titanium atom cation	ti+
73	Sn	Tin atom	sn
74	Sn⁺	Tin cation	sn+
75	CH^-	methylidyne anion	ch-
76	CH⁺	Methylidyne cation	ch+
77	SiH^-	silicon monohydride anion	sih-
78	SiH₂	silicon dihydride	sih2
79	SiH₂^-	silicon dihydride anion	sih2-
80	SiH₂⁺	silicon dihydride cation	sih2+
81	SiH₃^-	Silyl anion	sih3-
82	CD₄	methane-d4	cd4
83	CH₂D₂	methane-d2	ch2d2
84	CH₃D	methane-d	ch3d
85	CH₄⁺	Methane cation	ch4+
86	CHD₃	methane-d3	chd3
87	SiH₄⁺	Silane cation	sih4+
88	SnH₄	Stannane	snh4
89	N^-	Nitrogen atom anion	n-
90	N⁺	Nitrogen atom cation	n+
91	P^-	Phosphorus atom anion	p-
92	P⁺	Phosphorus atom cation	p+
93	Sb	Antimony atom	sb
94	NH	Imidogen	nh
95	NH^-	Imidogen anion	nh-
96	NH⁺	imidogen cation	nh+
97	PH^-	phosphorus monohydride anion	ph-
98	PH⁺	phosphorus monohydride cation	ph+
99	SbH	Antimony monohydride	sbh
100	ND₂	Amidogen-d2	nd2
101	NH₂^-	amino anion	nh2-
102	PH₂	Phosphino radical	ph2
103	PH₂^-	Phosphino anion	ph2-
104	PH₂⁺	Phosphino cation	ph2+
105	AsH₂	Arsenic dihydride	ash2
106	AsH₂⁺	Arsenic dihydride cation	ash2+
107	ND₃	Ammonia-d3	nd3
108	SbH₃	Stibine	sbh3
109	O^-	Oxygen atom anion	o-
110	O⁺	Oxygen atom cation	o+
111	Cr	Chromium atom	cr
112	Te	Tellurium atom	te
113	Te⁺	Tellurium atom cation	te+
114	DO	Hydroxyl-d	od
115	DS	Mercapto-d	ds
116	TeH	Telluryl radical	teh
117	D₂O	Deuterium oxide	d2o
118	D₂S	Hydrogen sulfide-d2	d2s
119	H₂Te	Hydrogen Telluride	h2te
120	Mn	Manganese atom	mn
121	I	Iodine atom	iodine
122	I^-	Iodine atom anion	iodine-
123	I⁺	Iodine atom cation	iodine+
124	DF	Hydrofluoric acid-d	df
125	DCl	Hydrochloric acid-d	dcl
126	HI	Hydrogen iodide	hi
127	HI⁺	Hydrogen iodide cation	hi+
128	H₂F⁺	dihydrogen fluoride cation	h2f+
129	H₂I⁺	Iodonium	h2i+
130	Ne^-	Neon atom anion	ne-
131	Ne⁺	Neon atom cation	ne+
132	Ar	Argon atom	ar
133	Ar^-	Argon atom anion	ar-
134	Ar⁺	Argon atom cation	ar+
135	Fe	Iron atom	fe
136	Xe	Xenon atom	xe
137	NeH⁺	neon hydrogen cation	neh+
138	XeH⁺	Xenon, protonated	xeh+
139	Co	Cobalt atom	cobalt
140	Ni	Nickel atom	ni
141	Li₂	Lithium diatomic	li2
142	Li₂^-	lithium diatomic anion	li2-
143	NaLi^-	lithium sodium anion	lina-
144	NaLi⁺	lithium sodium cation	lina+
145	LiK	Lithium Potassium	lik
146	NaK	Sodium Potassium	nak
147	NaK⁺	Sodium Potassium diatomic cation	nak+
148	K₂	Potassium diatomic	k2
149	Cu₂	Copper diatomic	cu2
150	LiBe	Lithium Beryllium	libe
151	LiMg	Lithium magnesium	limg
152	NaBe	Sodium Beryllium	nabe
153	NaMg	Sodium Magnesium	namg
154	Be₂^-	Beryllium diatomic anion	be2-
155	Be₂⁺	Beryllium diatomic cation	be2+
156	Mg₂	Magnesium diatomic	mg2
157	Mg₂^-	magnesium diatomic anion	mg2-
158	Mg₂⁺	magnesium diatomic cation	mg2+
159	Ca₂	Calcium diatomic	ca2
160	B₂^-	Boron diatomic anion	b2-
161	Al₂	Aluminum diatomic	al2
162	Al₂^-	aluminum diatomic anion	al2-
163	Al₂⁺	aluminum diatomic cation	al2+
164	LiBH₄	Lithium borohydride	libh4
165	CaC	Calcium monocarbide	cac
166	BC^-	boron monocarbide anion	bc-
167	BC⁺	boron monocarbide cation	bc+
168	C₂^-	carbon diatomic anion	c2-
169	SiC^-	silicon monocarbide anion	sic-
170	SiC⁺	silicon monocarbide cation	sic+
171	Si₂	Silicon diatomic	si2
172	Si₂^-	silcon diatomic anion	si2-
173	Si₂⁺	silcon diatomic cation	si2+
174	Ge₂	Germanium diatomic	ge2
175	C₂H⁺	Ethynyl cation	c2h+
176	ZnCH₂	Zinc methylene	znch2
177	CCH₂	vinylidene	vinylidene
178	CuCH₃	monomethyl copper	cuch3
179	ZnCH₃	Zinc monomethyl	znch3
180	CH₃CH	methylmethylene	ch3ch
181	CH₂SiH₂	silaethylene	ch2sih2
182	C₂H₅^-	Ethyl anion	c2h5-
183	C₂H₅⁺	Ethyl cation	c2h5+
184	C₂H₆⁺	ethane cation	c2h6+
185	CH₃SiH₃	methyl silane	ch3sih3
186	GeH₃CH₃	methyl germane	geh3ch3
187	C₂H₇⁺	Ethane, protonated	c2h7+
188	LiN⁺	Lithium Nitride cation	lin+
189	BeN^-	Beryllium mononitride anion	ben-
190	BN^-	boron nitride anion	bn-
191	AlN^-	aluminum mononitride anion	aln-
192	AlN⁺	aluminum mononitride cation	aln+
193	BN⁺	boron nitride cation	bn+
194	AlN	Aluminum nitride	aln
195	CN⁺	Cyano cation	cn+
196	CP	Carbon monophosphide	cp
197	CP^-	carbon monophosphide anion	cp-
198	CP⁺	carbon monophosphide cation	cp+
199	SiN	Silicon nitride	sin
200	SiN^-	silicon mononitride anion	sin-
201	SiN⁺	silicon mononitride cation	sin+
202	SiP^-	Silicon monophosphide anion	sip-
203	SiP⁺	Silicon monophosphide cation	sip+
204	TiN	Titanium mononitride	tin
205	PN^-	phosphorus nitride anion	pn-
206	PN⁺	phosphorus nitride cation	pn+
207	P₂^-	phosphorus diatomic anion	p2-
208	P₂⁺	phosphorus diatomic cation	p2+
209	AsN	Arsenic mononitride	asn
210	AsP	Arsenic monophosphide	asp
211	SbN	Antimony nitride	sbn
212	As₂	Arsenic diatomic	as2
213	HNB	hydrogen nitrogen boron	hnb
214	HNC	hydrogen isocyanide	hnc
215	HCN^-	Hydrogen cyanide anion	hcn-
216	HCP	Phosphaethyne	hcp
217	NNH	Dinitrogen monohydride	nnh
218	HPO	Hydrogen phosphorus oxide	hpo
219	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
220	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
221	H₂CN⁺	hydrocyanonium cation	h2cn+
222	HCNH⁺	N-protonated HCN	hcnh+
223	P₂H₄	Diphosphine	p2h4
224	CH₃PH₂	Methyl phosphine	ch3ph2
225	CH₃NH₃⁺	protonated methylamine	ch3nh3+
226	LiO^-	lithium oxide anion	lio-
227	LiO⁺	lithium oxide cation	lio+
228	NaO^-	sodium oxide anion	nao-
229	NaO⁺	sodium oxide cation	nao+
230	KO	Potassium monoxide	ko
231	KO⁺	Potassium monoxide cation	ko+
232	CuO	Copper Monoxide	cuo
233	BeO	beryllium oxide	beo
234	BeO^-	Beryllium monoxide anion	beo-
235	BeS	beryllium sulfide	bes
236	MgO	magnesium oxide	mgo
237	MgO^-	magnesium oxide anion	mgo-
238	MgO⁺	magnesium oxide cation	mgo+
239	CaO	Calcium monoxide	cao
240	MgS	magnesium sulfide	mgs
241	MgS^-	magnesium sulfide anion	mgs-
242	MgS⁺	magnesium sulfide cation	mgs+
243	CaS	Calcium sulfide	cas
244	ZnO	zinc monoxide	zno
245	ZnS	Zinc sulfide	zns
246	BeS^-	Beryllium monosulfide anion	bes-
247	BeS⁺	Beryllium monosulfide cation	bes+
248	BO^-	boron monoxide anion	bo-
249	AlO	Aluminum monoxide	alo
250	AlO^-	Aluminum monoxide anion	alo-
251	AlO⁺	aluminum monoxide cation	alo+
252	BS	boron sulfide	bs
253	BS^-	boron monosulfide anion	bs-
254	BS⁺	boron monosulfide cation	bs+
255	AlS	Aluminum sulfide	als
256	AlS^-	aluminum monosulfide anion	als-
257	AlS⁺	aluminum monosulfide cation	als+
258	BO⁺	boron monoxide cation	bo+
259	CS	carbon monosulfide	cs
260	CS^-	carbon monosulfide anion	cs-
261	CS⁺	carbon monosulfide cation	cs+
262	SiO^-	silicon monoxide anion	sio-
263	SiO⁺	silicon monoxide cation	sio+
264	SiS^-	silicon monosulfide anion	sis-
265	SiS⁺	silicon monosulfide cation	sis+
266	CSe^-	Carbon monoselenide anion	cse-
267	CSe⁺	Carbon monoselenide cation	cse+
268	NS^-	nitrogen sulfide anion	ns-
269	NS⁺	nitrogen sulfide cation	ns+
270	PO^-	phosphorus monoxide anion	po-
271	PO⁺	phosphorus monoxide cation	po+
272	PS^-	phosphorus monosulfide anion	ps-
273	PS⁺	phosphorus monosulfide cation	ps+
274	AsO	Arsenic monoxide	aso
275	SO^-	sulfur monoxide anion	so-
276	S₂^-	sulfur diatomic anion	s2-
277	S₂⁺	sulfur diatomic cation	s2+
278	SeO^-	selenium monoxide anion	seo-
279	SeO⁺	selenium monoxide cation	seo+
280	SeS	Selenium monosulfide	ses
281	SeS^-	selenium monosulfide anion	ses-
282	SeS⁺	selenium monosulfide cation	ses+
283	TeO	Tellurium monoxide	teo
284	Se₂^-	selenium diatomic anion	se2-
285	Se₂⁺	selenium diatomic cation	se2+
286	Te₂	Tellurium diatomic	te2
287	NaOH	sodium hydroxide	naoh
288	KOH	Potassium hydroxide	koh
289	MgOH	magnesium hydroxide	mgoh
290	CaOH	Calcium monohydroxide	caoh
291	HCS	Thioformyl radical	hcs
292	HCS^-	Thioformyl anion	hcs-
293	HCS⁺	Thioformyl cation	hcs+
294	HNO^-	Nitrosyl hydride anion	hno-
295	HNS	Sulfur imide	hns
296	HNS^-	Sulfur imide anion	hns-
297	HO₂^-	Hydroperoxy anion	ho2-
298	HS₂	Thiosulfeno radical	hs2
299	HOCH	hydroxycarbene	hoch
300	CH₃O	Methoxy radical	ch3o
301	CH₃S	thiomethoxy	ch3s
302	NH₃O	Ammonia Oxide	nh3o
303	H₂POH	Phosphinous acid	h2poh
304	H₃PO	Phosphine oxide	h3po
305	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
306	CH₃SeH	Methane selenol	ch3seh
307	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
308	H₂ONH₃	Water Ammonia Dimer	h2onh3
309	LiCl^-	lithium chloride anion	licl-
310	LiCl⁺	lithium chloride cation	licl+
311	NaF^-	sodium fluoride anion	naf-
312	KF	Potassium Fluoride	kf
313	NaCl^-	sodium chloride anion	nacl-
314	NaCl⁺	sodium chloride cation	nacl+
315	KCl	Potassium Chloride	kcl
316	CuF	Copper monofluoride	cuf
317	LiBr^-	lithium bromide anion	libr-
318	LiBr⁺	lithium bromide cation	libr+
319	CuCl	Copper monochloride	cucl
320	NaBr	Sodium Bromide	nabr
321	NaBr^-	sodium bromide anion	nabr-
322	NaBr⁺	sodium bromide cation	nabr+
323	KBr	Potassium Bromide	kbr
324	LiI	Lithium Iodide	lii
325	NaI	Sodium Iodide	nai
326	KI	Potassium Iodide	ki
327	LiF^-	lithium fluoride anion	lif-
328	BeF	Beryllium monofluoride	bef
329	BeF^-	Beryllium monofluoride anion	bef-
330	BeF⁺	Beryllium monofluoride cation	bef+
331	BeCl	beryllium monochloride	becl
332	MgF	Magnesium monofluoride	mgf
333	MgF^-	magnesium fluoride anion	mgf-
334	CaF	Calcium monofluoride	caf
335	MgCl	magnesium monochloride	mgcl
336	MgCl^-	magnesium monochloride anion	mgcl-
337	MgCl⁺	magnesium monochloride cation	mgcl+
338	CaCl	calcium monochloride	cacl
339	ZnF^-	Zinc monofluoride anion	znf-
340	ZnF⁺	Zinc monofluoride cation	znf+
341	ZnCl	Zinc monochloride	zncl
342	CaBr	Calcium monobromide	cabr
343	BeCl^-	beryllium monochloride anion	becl-
344	BeCl⁺	beryllium monochloride cation	becl+
345	BF^-	Boron monofluoride anion	bf-
346	BF⁺	Boron monofluoride cation	bf+
347	AlF^-	Aluminum monofluoride anion	alf-
348	AlF⁺	Aluminum monofluoride cation	alf+
349	BCl	boron monochloride	bcl
350	BCl^-	boron monochloride anion	bcl-
351	BCl⁺	boron monochloride cation	bcl+
352	AlCl^-	aluminum monochloride anion	alcl-
353	AlCl⁺	aluminum monochloride cation	alcl+
354	BBr	Boron monobromide	bbr
355	AlI	Aluminum monoiodide	ali
356	CF^-	carbon monofluoride anion	cf-
357	CF⁺	carbon monofluoride cation	cf+
358	CCl	carbon monochloride	ccl
359	CCl^-	carbon monochloride anion	ccl-
360	CCl⁺	carbon monochloride cation	ccl+
361	SiF^-	silicon monofluoride anion	sif-
362	SiCl^-	silicon monochloride anion	sicl-
363	SiCl⁺	silicon monochloride cation	sicl+
364	NF	nitrogen fluoride	nf
365	NF^-	nitrogen monofluorine anion	nf-
366	NF⁺	nitrogen monofluoirde cation	nf+
367	NCl^-	nitrogen monochloride anion	ncl-
368	NCl⁺	nitrogen monochloride cation	ncl+
369	PF	phosphorus monofluoride	pf
370	PF^-	phosphorus monofluoride anion	pf-
371	PF⁺	phosphorus monofluoride cation	pf+
372	PCl	phosphorus chloride	pcl
373	PCl^-	phosphorus monochloride anion	pcl-
374	PCl⁺	phosphorus monochloride cation	pcl+
375	SbF	Antimony monofluoride	sbf
376	SbCl	Antimony monochloride	sbcl
377	FO^-	flourine oxide anion	fo-
378	FO⁺	fluorine monoxide cation	fo+
379	ClO^-	chlorine monoxide anion	clo-
380	SF^-	sulfur monofluoride anion	sf-
381	SCl^-	sulfur monochloride anion	scl-
382	BrO^-	Bromine monoxide anion	bro-
383	IO	Iodine monoxide	io
384	ClF^-	clorine monofluoride anion	clf-
385	BrF^-	bromine fluoride anion	brf-
386	BrF⁺	bromine fluoride cation	brf+
387	BrCl^-	bromine chloride anion	brcl-
388	BrCl⁺	bromine chloride cation	brcl+
389	IF	Iodine monofluoride	if
390	ICl	Iodine monochloride	icl
391	IBr	Iodine monobromide	ibr
392	I₂	Iodine diatomic	i2
393	I₂⁺	Iodine diatomic cation	i2+
394	HCCl	Chloromethylene	hccl
395	CHBr	bromomethylene	chbr
396	DOCl	Hypochlorous acid-d	docl
397	HOI	Hypoiodous acid	hoi
398	FHF	Hydrogen difluoride	fhf
399	FHF^-	Hydrogen difluoride anion	fhf-
400	NH₂F	monofluoroamine	nh2f
401	H₂F₂	Hydrogen fluoride dimer	h2f2
402	CD₃Cl	methyl chloride d3	cd3cl
403	CH₃I	methyl iodide	ch3i
404	SiH₃I	Silyl Iodide	sih3i
405	Ne₂	Neon diatomic	ne2
406	C₃⁺	carbon trimer cation	c3+
407	C₃H₃	Propargyl radical	propargyl
408	C₃H₃^-	Propargyl anion	c3h3-
409	C₃H₃⁺	cyclopropenyl cation	cpr+
410	C₃H₃⁺	Propargyl cation	c3h3+
411	C₃H₅⁺	Allyl cation	allyl+
412	Zn(CH₃)₂	dimethyl zinc	dmz
413	SiH₂(CH₃)₂	dimethylsilane	dms
414	KCN	Potassium cyanide	kcn
415	CuCN	Copper cyanide	cucn
416	CN₂	3H-Diazirin-3-ylidene	cn2
417	N₃^-	azide anion	n3-
418	HCNN	diazomethyl radical	hcnn
419	CH₂N₂	diazirine	ch2n2
420	CH₂NN	diazomethane	ch2nn
421	CH₃CN⁺	Acetonitrile cation	ch3cn+
422	CH₃NC	methyl isocyanide	ch3nc
423	NHCHNH₂	aminomethanimine	cn2h4
424	C₂H₅N	Aziridine	c2h5n
425	CH₂CHNH₂	aminoethene	aminoethene
426	CH₂NCH₃	N-methylmethanimine	nmm
427	CH₃CHNH	ethanimine	ethanimine
428	NH₂BHNH₂	diaminoborane	nh2bhnh2
429	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
430	CH₃NHCH₃	Dimethylamine	ch3nhch3
431	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
432	Li₂O⁺	dilithium oxide cation	li2o+
433	CNO^-	fulminate	cno-
434	NCO^-	cyanate	nco-
435	SCN	thiocyanato radical	scn
436	SCN^-	thiocyanide anion	scn-
437	BO₂	Boron dioxide	bo2
438	BO₂^-	Boron dioxide anion	bo2-
439	BO₂⁺	Boron dioxide cation	bo2+
440	N₂O⁺	Nitrous oxide cation	n2o+
441	NNS	Nitrogen sulfide	nns
442	PPO	Phosphorus oxide phosphide	ppo
443	CO₂^-	Carbon dioxide anion	co2-
444	CO₂⁺	Carbon dioxide cation	co2+
445	OCS⁺	Carbonyl sulfide cation	cos+
446	SiO₂	silicon dioxide	sio2
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	O₃^-	Ozone anion	o3-
455	O₃⁺	Ozone cation	o3+
456	SO₂^-	Sulfur dioxide anion	so2-
457	SO₂⁺	Sulfur dioxide cation	so2+
458	S₃^-	Sulfur trimer anion	s3-
459	TeO₂	Tellurium Dioxide	teo2
460	CS₂H⁺	Carbon disulfide, protonated	cs2h+
461	HNCO	Isocyanic acid	hnco
462	HOCN	cyanic acid	hocn
463	HCO₂^-	formate anion	hco2-
464	HNNO	nitrosoazane	hnno
465	HOCO⁺	Hydrocarboxyl cation	hoco+
466	HNO₂	Nitrous acid	hno2
467	HNO₂⁺	nitrous acid cation	hno2+
468	CH₂CO⁺	Ketene cation	ch2co+
469	HCCOH	ethynol	hccoh
470	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
471	CH₂O₂	Dioxirane	diox
472	H₂O₃	Hydrogen trioxide	h2o3
473	NaOCH₃	Sodium methoxide	naoch3
474	CH₂CHO	Vinyloxy radical	ch2cho
475	CH₃CO	Acetyl radical	ch3co
476	CH₃CO^-	Acetyl anion	ch3co-
477	CH₃CO⁺	acetyl cation	ch3co+
478	CH₂OOH	CH2OOH radical	ch2ooh
479	CH₃OO	methylperoxy radical	ch3oo
480	CH₃OO^-	methylperoxy anion	ch3oo-
481	CH₃OO⁺	methylperoxy cation	ch3oo+
482	CH₂CHOH	ethenol	ch2choh
483	H₂CONH₂⁺	protonated formamide	h2conh2+
484	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
485	CH₂(OH)₂	methanediol	ch2o2h2
486	CH₃OOH	Methyl peroxide	ch3ooh
487	H₂OH₂CO	water formaldehyde dimer	h2oh2co
488	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
489	CH₃CH₂O	Ethoxy radical	ethoxy
490	CH₃OCH₂	methoxymethyl radical	ch3och2
491	CH₃OHH₂O	methanol water dimer	ch3ohh2o
492	H₂OCH₃OH	water methanol dimer	h2och3oh
493	ZnF₂	Zinc difluoride	znf2
494	FCN	Cyanogen fluoride	fcn
495	ClCN	chlorocyanogen	clcn
496	ICN	Cyanogen iodide	icn
497	BeF₂	Beryllium fluoride	bef2
498	MgF₂	Magnesium fluoride	mgf2
499	BeCl₂	Beryllium chloride	becl2
500	MgCl₂	Magnesium dichloride	mgcl2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

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

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

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+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

100

ND₂

Amidogen-d2

nd2

101

NH₂^-

amino anion

nh2-

102

PH₂

Phosphino radical

ph2

103

PH₂^-

Phosphino anion

ph2-

104

PH₂⁺

Phosphino cation

ph2+

105

AsH₂

Arsenic dihydride

ash2

106

AsH₂⁺

Arsenic dihydride cation

ash2+

107

ND₃

Ammonia-d3

nd3

108

SbH₃

Stibine

sbh3

109

O^-

Oxygen atom anion

110

O⁺

Oxygen atom cation

111

Chromium atom

112

Tellurium atom

113

Te⁺

Tellurium atom cation

te+

114

Hydroxyl-d

115

Mercapto-d

116

TeH

Telluryl radical

teh

117

D₂O

Deuterium oxide

d2o

118

D₂S

Hydrogen sulfide-d2

d2s

119

H₂Te

Hydrogen Telluride

h2te

120

Manganese atom

121

Iodine atom

iodine

122

I^-

Iodine atom anion

iodine-

123

I⁺

Iodine atom cation

iodine+

124

Hydrofluoric acid-d

125

DCl

Hydrochloric acid-d

dcl

126

Hydrogen iodide

127

HI⁺

Hydrogen iodide cation

hi+

128

H₂F⁺

dihydrogen fluoride cation

h2f+

129

H₂I⁺

Iodonium

h2i+

130

Ne^-

Neon atom anion

ne-

131

Ne⁺

Neon atom cation

ne+

132

Argon atom

133

Ar^-

Argon atom anion

ar-

134

Ar⁺

Argon atom cation

ar+

135

Iron atom

136

Xenon atom

137

NeH⁺

neon hydrogen cation

neh+

138

XeH⁺

Xenon, protonated

xeh+

139

Cobalt atom

cobalt

140

Nickel atom

141

Li₂

Lithium diatomic

li2

142

Li₂^-

lithium diatomic anion

li2-

143

NaLi^-

lithium sodium anion

lina-

144

NaLi⁺

lithium sodium cation

lina+

145

LiK

Lithium Potassium

lik

146

NaK

Sodium Potassium

nak

147

NaK⁺

Sodium Potassium diatomic cation

nak+

148

K₂

Potassium diatomic

149

Cu₂

Copper diatomic

cu2

150

LiBe

Lithium Beryllium

libe

151

LiMg

Lithium magnesium

limg

152

NaBe

Sodium Beryllium

nabe

153

NaMg

Sodium Magnesium

namg

154

Be₂^-

Beryllium diatomic anion

be2-

155

Be₂⁺

Beryllium diatomic cation

be2+

156

Mg₂

Magnesium diatomic

mg2

157

Mg₂^-

magnesium diatomic anion

mg2-

158

Mg₂⁺

magnesium diatomic cation

mg2+

159

Ca₂

Calcium diatomic

ca2

160

B₂^-

Boron diatomic anion

b2-

161

Al₂

Aluminum diatomic

al2

162

Al₂^-

aluminum diatomic anion

al2-

163

Al₂⁺

aluminum diatomic cation

al2+

164

LiBH₄

Lithium borohydride

libh4

165

CaC

Calcium monocarbide

cac

166

BC^-

boron monocarbide anion

bc-

167

BC⁺

boron monocarbide cation

bc+

168

C₂^-

carbon diatomic anion

c2-

169

SiC^-

silicon monocarbide anion

sic-

170

SiC⁺

silicon monocarbide cation

sic+

171

Si₂

Silicon diatomic

si2

172

Si₂^-

silcon diatomic anion

si2-

173

Si₂⁺

silcon diatomic cation

si2+

174

Ge₂

Germanium diatomic

ge2

175

C₂H⁺

Ethynyl cation

c2h+

176

ZnCH₂

Zinc methylene

znch2

177

CCH₂

vinylidene

178

CuCH₃

monomethyl copper

cuch3

179

ZnCH₃

Zinc monomethyl

znch3

180

CH₃CH

methylmethylene

ch3ch

181

CH₂SiH₂

silaethylene

ch2sih2

182

C₂H₅^-

Ethyl anion

c2h5-

183

C₂H₅⁺

Ethyl cation

c2h5+

184

C₂H₆⁺

ethane cation

c2h6+

185

CH₃SiH₃

methyl silane

ch3sih3

186

GeH₃CH₃

methyl germane

geh3ch3

187

C₂H₇⁺

Ethane, protonated

c2h7+

188

LiN⁺

Lithium Nitride cation

lin+

189

BeN^-

Beryllium mononitride anion

ben-

190

BN^-

boron nitride anion

bn-

191

AlN^-

aluminum mononitride anion

aln-

192

AlN⁺

aluminum mononitride cation

aln+

193

BN⁺

boron nitride cation

bn+

194

AlN

Aluminum nitride

aln

195

CN⁺

Cyano cation

cn+

196

Carbon monophosphide

197

CP^-

carbon monophosphide anion

cp-

198

CP⁺

carbon monophosphide cation

cp+

199

SiN

Silicon nitride

sin

200

SiN^-

silicon mononitride anion

sin-

201

SiN⁺

silicon mononitride cation

sin+

202

SiP^-

Silicon monophosphide anion

sip-

203

SiP⁺

Silicon monophosphide cation

sip+

204

TiN

Titanium mononitride

tin

205

PN^-

phosphorus nitride anion

pn-

206

PN⁺

phosphorus nitride cation

pn+

207

P₂^-

phosphorus diatomic anion

p2-

208

P₂⁺

phosphorus diatomic cation

p2+

209

AsN

Arsenic mononitride

asn

210

AsP

Arsenic monophosphide

asp

211

SbN

Antimony nitride

sbn

212

As₂

Arsenic diatomic

as2

213

HNB

hydrogen nitrogen boron

hnb

214

HNC

hydrogen isocyanide

hnc

215

HCN^-

Hydrogen cyanide anion

hcn-

216

HCP

Phosphaethyne

hcp

217

NNH

Dinitrogen monohydride

nnh

218

HPO

Hydrogen phosphorus oxide

hpo

219

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

220

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

221

H₂CN⁺

hydrocyanonium cation

h2cn+

222

HCNH⁺

N-protonated HCN

hcnh+

223

P₂H₄

Diphosphine

p2h4

224

CH₃PH₂

Methyl phosphine

ch3ph2

225

CH₃NH₃⁺

protonated methylamine

ch3nh3+

226

LiO^-

lithium oxide anion

lio-

227

LiO⁺

lithium oxide cation

lio+

228

NaO^-

sodium oxide anion

nao-

229

NaO⁺

sodium oxide cation

nao+

230

Potassium monoxide

231

KO⁺

Potassium monoxide cation

ko+

232

CuO

Copper Monoxide

cuo

233

BeO

beryllium oxide

beo

234

BeO^-

Beryllium monoxide anion

beo-

235

BeS

beryllium sulfide

bes

236

MgO

magnesium oxide

mgo

237

MgO^-

magnesium oxide anion

mgo-

238

MgO⁺

magnesium oxide cation

mgo+

239

CaO

Calcium monoxide

cao

240

MgS

magnesium sulfide

mgs

241

MgS^-

magnesium sulfide anion

mgs-

242

MgS⁺

magnesium sulfide cation

mgs+

243

CaS

Calcium sulfide

cas

244

ZnO

zinc monoxide

zno

245

ZnS

Zinc sulfide

zns

246

BeS^-

Beryllium monosulfide anion

bes-

247

BeS⁺

Beryllium monosulfide cation

bes+

248

BO^-

boron monoxide anion

bo-

249

AlO

Aluminum monoxide

alo

250

AlO^-

Aluminum monoxide anion

alo-

251

AlO⁺

aluminum monoxide cation

alo+

252

boron sulfide

253

BS^-

boron monosulfide anion

bs-

254

BS⁺

boron monosulfide cation

bs+

255

AlS

Aluminum sulfide

als

256

AlS^-

aluminum monosulfide anion

als-

257

AlS⁺

aluminum monosulfide cation

als+

258

BO⁺

boron monoxide cation

bo+

259

carbon monosulfide

260

CS^-

carbon monosulfide anion

cs-

261

CS⁺

carbon monosulfide cation

cs+

262

SiO^-

silicon monoxide anion

sio-

263

SiO⁺

silicon monoxide cation

sio+

264

SiS^-

silicon monosulfide anion

sis-

265

SiS⁺

silicon monosulfide cation

sis+

266

CSe^-

Carbon monoselenide anion

cse-

267

CSe⁺

Carbon monoselenide cation

cse+

268

NS^-

nitrogen sulfide anion

ns-

269

NS⁺

nitrogen sulfide cation

ns+

270

PO^-

phosphorus monoxide anion

po-

271

PO⁺

phosphorus monoxide cation

po+

272

PS^-

phosphorus monosulfide anion

ps-

273

PS⁺

phosphorus monosulfide cation

ps+

274

AsO

Arsenic monoxide

aso

275

SO^-

sulfur monoxide anion

so-

276

S₂^-

sulfur diatomic anion

s2-

277

S₂⁺

sulfur diatomic cation

s2+

278

SeO^-

selenium monoxide anion

seo-

279

SeO⁺

selenium monoxide cation

seo+

280

SeS

Selenium monosulfide

ses

281

SeS^-

selenium monosulfide anion

ses-

282

SeS⁺

selenium monosulfide cation

ses+

283

TeO

Tellurium monoxide

teo

284

Se₂^-

selenium diatomic anion

se2-

285

Se₂⁺

selenium diatomic cation

se2+

286

Te₂

Tellurium diatomic

te2

287

NaOH

sodium hydroxide

naoh

288

KOH

Potassium hydroxide

koh

289

MgOH

magnesium hydroxide

mgoh

290

CaOH

Calcium monohydroxide

caoh

291

HCS

Thioformyl radical

hcs

292

HCS^-

Thioformyl anion

hcs-

293

HCS⁺

Thioformyl cation

hcs+

294

HNO^-

Nitrosyl hydride anion

hno-

295

HNS

Sulfur imide

hns

296

HNS^-

Sulfur imide anion

hns-

297

HO₂^-

Hydroperoxy anion

ho2-

298

HS₂

Thiosulfeno radical

hs2

299

HOCH

hydroxycarbene

hoch

300

CH₃O

Methoxy radical

ch3o

301

CH₃S

thiomethoxy

ch3s

302

NH₃O

Ammonia Oxide

nh3o

303

H₂POH

Phosphinous acid

h2poh

304

H₃PO

Phosphine oxide

h3po

305

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

306

CH₃SeH

Methane selenol

ch3seh

307

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

308

H₂ONH₃

Water Ammonia Dimer

h2onh3

309

LiCl^-

lithium chloride anion

licl-

310

LiCl⁺

lithium chloride cation

licl+

311

NaF^-

sodium fluoride anion

naf-

312

Potassium Fluoride

313

NaCl^-

sodium chloride anion

nacl-

314

NaCl⁺

sodium chloride cation

nacl+

315

KCl

Potassium Chloride

kcl

316

CuF

Copper monofluoride

cuf

317

LiBr^-

lithium bromide anion

libr-

318

LiBr⁺

lithium bromide cation

libr+

319

CuCl

Copper monochloride

cucl

320

NaBr

Sodium Bromide

nabr

321

NaBr^-

sodium bromide anion

nabr-

322

NaBr⁺

sodium bromide cation

nabr+

323

KBr

Potassium Bromide

kbr

324

LiI

Lithium Iodide

lii

325

NaI

Sodium Iodide

nai

326

Potassium Iodide

327

LiF^-

lithium fluoride anion

lif-

328

BeF

Beryllium monofluoride

bef

329

BeF^-

Beryllium monofluoride anion

bef-

330

BeF⁺

Beryllium monofluoride cation

bef+

331

BeCl

beryllium monochloride

becl

332

MgF

Magnesium monofluoride

mgf

333

MgF^-

magnesium fluoride anion

mgf-

334

CaF

Calcium monofluoride

caf

335

MgCl

magnesium monochloride

mgcl

336

MgCl^-

magnesium monochloride anion

mgcl-

337

MgCl⁺

magnesium monochloride cation

mgcl+

338

CaCl

calcium monochloride

cacl

339

ZnF^-

Zinc monofluoride anion

znf-

340

ZnF⁺

Zinc monofluoride cation

znf+

341

ZnCl

Zinc monochloride

zncl

342

CaBr

Calcium monobromide

cabr

343

BeCl^-

beryllium monochloride anion

becl-

344

BeCl⁺

beryllium monochloride cation

becl+

345

BF^-

Boron monofluoride anion

bf-

346

BF⁺

Boron monofluoride cation

bf+

347

AlF^-

Aluminum monofluoride anion

alf-

348

AlF⁺

Aluminum monofluoride cation

alf+

349

BCl

boron monochloride

bcl

350

BCl^-

boron monochloride anion

bcl-

351

BCl⁺

boron monochloride cation

bcl+

352

AlCl^-

aluminum monochloride anion

alcl-

353

AlCl⁺

aluminum monochloride cation

alcl+

354

BBr

Boron monobromide

bbr

355

AlI

Aluminum monoiodide

ali

356

CF^-

carbon monofluoride anion

cf-

357

CF⁺

carbon monofluoride cation

cf+

358

CCl

carbon monochloride

ccl

359

CCl^-

carbon monochloride anion

ccl-

360

CCl⁺

carbon monochloride cation

ccl+

361

SiF^-

silicon monofluoride anion

sif-

362

SiCl^-

silicon monochloride anion

sicl-

363

SiCl⁺

silicon monochloride cation

sicl+

364

nitrogen fluoride

365

NF^-

nitrogen monofluorine anion

nf-

366

NF⁺

nitrogen monofluoirde cation

nf+

367

NCl^-

nitrogen monochloride anion

ncl-

368

NCl⁺

nitrogen monochloride cation

ncl+

369

phosphorus monofluoride

370

PF^-

phosphorus monofluoride anion

pf-

371

PF⁺

phosphorus monofluoride cation

pf+

372

PCl

phosphorus chloride

pcl

373

PCl^-

phosphorus monochloride anion

pcl-

374

PCl⁺

phosphorus monochloride cation

pcl+

375

SbF

Antimony monofluoride

sbf

376

SbCl

Antimony monochloride

sbcl

377

FO^-

flourine oxide anion

fo-

378

FO⁺

fluorine monoxide cation

fo+

379

ClO^-

chlorine monoxide anion

clo-

380

SF^-

sulfur monofluoride anion

sf-

381

SCl^-

sulfur monochloride anion

scl-

382

BrO^-

Bromine monoxide anion

bro-

383

Iodine monoxide

384

ClF^-

clorine monofluoride anion

clf-

385

BrF^-

bromine fluoride anion

brf-

386

BrF⁺

bromine fluoride cation

brf+

387

BrCl^-

bromine chloride anion

brcl-

388

BrCl⁺

bromine chloride cation

brcl+

389

Iodine monofluoride

390

ICl

Iodine monochloride

icl

391

IBr

Iodine monobromide

ibr

392

I₂

Iodine diatomic

393

I₂⁺

Iodine diatomic cation

i2+

394

HCCl

Chloromethylene

hccl

395

CHBr

bromomethylene

chbr

396

DOCl

Hypochlorous acid-d

docl

397

HOI

Hypoiodous acid

hoi

398

FHF

Hydrogen difluoride

fhf

399

FHF^-

Hydrogen difluoride anion

fhf-

400

NH₂F

monofluoroamine

nh2f

401

H₂F₂

Hydrogen fluoride dimer

h2f2

402

CD₃Cl

methyl chloride d3

cd3cl

403

CH₃I

methyl iodide

ch3i

404

SiH₃I

Silyl Iodide

sih3i

405

Ne₂

Neon diatomic

ne2

406

C₃⁺

carbon trimer cation

c3+

407

C₃H₃

Propargyl radical

propargyl

408

C₃H₃^-

Propargyl anion

c3h3-

409

C₃H₃⁺

cyclopropenyl cation

cpr+

410

C₃H₃⁺

Propargyl cation

c3h3+

411

C₃H₅⁺

Allyl cation

allyl+

412

Zn(CH₃)₂

dimethyl zinc

dmz

413

SiH₂(CH₃)₂

dimethylsilane

dms

414

KCN

Potassium cyanide

kcn

415

CuCN

Copper cyanide

cucn

416

CN₂

3H-Diazirin-3-ylidene

cn2

417

N₃^-

azide anion

n3-

418

HCNN

diazomethyl radical

hcnn

419

CH₂N₂

diazirine

ch2n2

420

CH₂NN

diazomethane

ch2nn

421

CH₃CN⁺

Acetonitrile cation

ch3cn+

422

CH₃NC

methyl isocyanide

ch3nc

423

NHCHNH₂

aminomethanimine

cn2h4

424

C₂H₅N

Aziridine

c2h5n

425

CH₂CHNH₂

aminoethene

426

CH₂NCH₃

N-methylmethanimine

nmm

427

CH₃CHNH

ethanimine

428

NH₂BHNH₂

diaminoborane

nh2bhnh2

429

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

430

CH₃NHCH₃

Dimethylamine

ch3nhch3

431

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

432

Li₂O⁺

dilithium oxide cation

li2o+

433

CNO^-

fulminate

cno-

434

NCO^-

cyanate

nco-

435

SCN

thiocyanato radical

scn

436

SCN^-

thiocyanide anion

scn-

437

BO₂

Boron dioxide

bo2

438

BO₂^-

Boron dioxide anion

bo2-

439

BO₂⁺

Boron dioxide cation

bo2+

440

N₂O⁺

Nitrous oxide cation

n2o+

441

NNS

Nitrogen sulfide

nns

442

PPO

Phosphorus oxide phosphide

ppo

443

CO₂^-

Carbon dioxide anion

co2-

444

CO₂⁺

Carbon dioxide cation

co2+

445

OCS⁺

Carbonyl sulfide cation

cos+

446

SiO₂

silicon dioxide

sio2

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

O₃^-

Ozone anion

o3-

455

O₃⁺

Ozone cation

o3+

456

SO₂^-

Sulfur dioxide anion

so2-

457

SO₂⁺

Sulfur dioxide cation

so2+

458

S₃^-

Sulfur trimer anion

s3-

459

TeO₂

Tellurium Dioxide

teo2

460

CS₂H⁺

Carbon disulfide, protonated

cs2h+

461

HNCO

Isocyanic acid

hnco

462

HOCN

cyanic acid

hocn

463

HCO₂^-

formate anion

hco2-

464

HNNO

nitrosoazane

hnno

465

HOCO⁺

Hydrocarboxyl cation

hoco+

466

HNO₂

Nitrous acid

hno2

467

HNO₂⁺

nitrous acid cation

hno2+

468

CH₂CO⁺

Ketene cation

ch2co+

469

HCCOH

ethynol

hccoh

470

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

471

CH₂O₂

Dioxirane

diox

472

H₂O₃

Hydrogen trioxide

h2o3

473

NaOCH₃

Sodium methoxide

naoch3

474

CH₂CHO

Vinyloxy radical

ch2cho

475

CH₃CO

Acetyl radical

ch3co

476

CH₃CO^-

Acetyl anion

ch3co-

477

CH₃CO⁺

acetyl cation

ch3co+

478

CH₂OOH

CH2OOH radical

ch2ooh

479

CH₃OO

methylperoxy radical

ch3oo

480

CH₃OO^-

methylperoxy anion

ch3oo-

481

CH₃OO⁺

methylperoxy cation

ch3oo+

482

CH₂CHOH

ethenol

ch2choh

483

H₂CONH₂⁺

protonated formamide

h2conh2+

484

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

485

CH₂(OH)₂

methanediol

ch2o2h2

486

CH₃OOH

Methyl peroxide

ch3ooh

487

H₂OH₂CO

water formaldehyde dimer

h2oh2co

488

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

489

CH₃CH₂O

Ethoxy radical

ethoxy

490

CH₃OCH₂

methoxymethyl radical

ch3och2

491

CH₃OHH₂O

methanol water dimer

ch3ohh2o

492

H₂OCH₃OH

water methanol dimer

h2och3oh

493

ZnF₂

Zinc difluoride

znf2

494

FCN

Cyanogen fluoride

fcn

495

ClCN

chlorocyanogen

clcn

496

ICN

Cyanogen iodide

icn

497

BeF₂

Beryllium fluoride

bef2

498

MgF₂

Magnesium fluoride

mgf2

499

BeCl₂

Beryllium chloride

becl2

500

MgCl₂

Magnesium dichloride

mgcl2

501

CaCl₂

Calcium Chloride

cacl2

502

ZnCl₂

Zinc dichloride

zncl2

503

CaBr₂

Calcium dibromide

cabr2

504

CaF₂

Calcium difluoride

caf2

505

BrNO

Nitrosyl bromide

brno

506

INO

Nitrosyl iodide

ino

507

CF₂^-

Difluoromethylene anion

cf2-

508

CF₂⁺

Difluoromethylene cation

cf2+

509

CCl₂

dichloromethylene

ccl2

510

CCl₂^-

dichloromethylene anion

ccl2-

511

CCl₂⁺

dichloromethylene cation

ccl2+

512

SiCl₂

Dichlorosilylene

sicl2

513

GeF₂

Germanium difluoride

gef2

514

FOO

Dioxygen monofluoride radical

foo

515

ClOO

chloroperoxy radical

cloo

516

ClOO⁺

chloroperoxy cation

cloo+

517

OClO⁺

Chlorine dioxide cation

oclo+

518

ClS₂

Sulfur chloride

cls2

519

NF₂

Difluoroamino radical

nf2

520

NF₂⁺

Difluoroamino cation

nf2+

521

F₂O

Difluorine monoxide

f2o

522

SF₂^-

sulfur difluoride anion

sf2-

523

SF₂⁺

sulfur difluoride cation

sf2+

524

Cl₂O

Dichlorine monoxide

cl2o

525

SCl₂

Sulfur dichloride

scl2

526

BrOCl

Bromine hypochlorite

brocl

527

BrOBr

Bromine oxide

brobr

528

F₃^-

trifluoride anion

f3-

529

Cl₃^-

trichloride anion

cl3-

530

I₃^-

triiodide

i3-

531

HCCF⁺

fluoroacetylene cation

hccf+

532

HFCO

formyl fluoride

hfco

533

COHCl

Formyl chloride

cohcl

534

COHBr

Formyl bromide

cohbr

535

BHF₂

Difluoroborane

bhf2

536

BHCl₂

Borane, dichloro-

bhcl2

537

HOClO

Chlorous acid

hoclo

538

CH₂FCl

fluorochloromethane

ch2fcl

539

CH₂FI

fluoroiodomethane

ch2fi

540

CH₂ClI

chloroiodomethane

ch2cli

541

CH₂BrI

bromoiodomethane

ch2bri

542

CH₂I₂

Diiodomethane

ch2i2

543

CH₂CHF⁺

fluoroethene cation

ch2chf+

544

C₂H₃Cl

Ethene, chloro-

ch2chcl

545

C₂H₃Br

vinyl bromide

c2h3br

546

C₂H₃I

Vinyl iodide

c2h3i

547

CH₃OCl

methyl hypochlorite

ch3ocl

548

C₂H₅F

fluoroethane

c2h5f

549

CH₃CH₂Cl

Ethyl chloride

c2h5cl

550

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

551

C₂H₅I

Ethyl iodide

c2h5i

552

KrF₂

Krypton difluoride

krf2

553

XeF₂

Xenon difluoride

xef2

554

C₄⁺

Carbon tetramer cation

c4+

555

C₂H₃CCH

1-Buten-3-yne

c2h3cch

556

C₄H₄

cyclobutadiene

cbd

557

H₂CCCCH₂

Butatriene

h2cccch2

558

C₄H₆

Cyclobutene

c822355

559

C₄H₆

Methylenecyclopropane

c6142730

560

CH₂CCHCH₃

1,2-Butadiene

butad12

561

CH₂CHCHCH₂

1,3-Butadiene

c106990

562

CH₃CCCH₃

2-Butyne

c503173

563

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

564

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

565

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

566

B(CH₃)₃

trimethylborane

bme3

567

Al(CH₃)₃

trimethyl aluminum

tma

568

C(CH₃)₃

Tert-butyl radical

tbutyl

569

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

570

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

571

CH₃CH(CH₃)CH₃

Isobutane

isobutane

572

SiH(CH₃)₃

trimethylsilane

trimsi

573

C₂N₂⁺

Cyanogen cation

c2n2+

574

P₄

Phosphorus tetramer

575

HCCCN

Cyanoacetylene

hcccn

576

C₃H₃N

acrylonitrile

ch2chcn

577

CH₅N₃

Guanidine

guanidine

578

CH₆N₃⁺

guanidinium

ch6n3+

579

C₃H₇N

Cyclopropylamine

cpram

580

C₃H₇N

Azetidine

azet

581

C₂H₈N₂

Ethylenediamine

ethdiam

582

CH₃NHNHCH₃

dimethyl hydrazine

dmh

583

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

584

N(CH₃)₃

Trimethylamine

trimeam

585

As(CH₃)₃

trimethyl arsine

tmas

586

Li₂O₂

dilithium dioxide

li2o2

587

K₂O₂

dipotassium dioxide

k2o2

588

B₂O₂

Diboron dioxide

b2o2

589

CO₃^--

carbonate

co3--

590

NO₃

Nitrogen trioxide

no3

591

NO₃⁺

nitrogen trioxide cation

no3+

592

SO₃^-

Sulfur trioxide anion

so3-

593

SO₃⁺

Sulfur trioxide cation

so3+

594

SeO₃

selenium trioxide

seo3

595

TeO₃

Tellurium trioxide

teo3

596

HCO₃^-

bicarbonate anion

hco3-

597

HSO₃

Hydroxysulfonyl radical

hso3

598

C₂H₂CO

cyclopropenone

c2h2co

599

HCCCHO

2-propynal

hcccho

600

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

601

H₂CO₃

Carbonic acid

h2co3

602

H₂CS₃

thiocarbonic acid

h2cs3

603

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

604

CH₃COO^-

acetate anion

ch3coo-

605

CH₃ONO

Methyl nitrite

ch3ono

606

H₃BO₃

Boric acid

h3bo3

607

H₃CO₃⁺

carbonic acid, protonated

h3co3+

608

C₃H₄O

2-Propyn-1-ol

c107197

609

C₃H₄O

allenol

c9000071

610

C₃H₄O

Cyclopropanone

cpone

611

C₃H₄O

Methylketene

c6004440

612

NH₂CONH₂⁺

Urea cation

urea+

613

NH₂CSNH₂

Thiourea

thiourea

614

C₂H₄O₂

1,3-dioxetane

c2h4o2

615

CH₃COOH

Acetic acid

ch3cooh

616

CH₃OCHO

methyl formate

ch3ocho

617

CHOCH₂OH

hydroxy acetaldehyde

haa

618

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

619

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

620

HCOOHH₂O

Formic acid water dimer

hcoohh2o

621

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

622

CH₃CONH₂

Acetamide

acetamide

623

C₂H₅OO

ethylperoxy radical

c2h5oo

624

C₃H₆O

Propylene oxide

prox

625

C₃H₆S

Thietane

thietane

626

C₃H₆S

Thiirane, methyl-

methiirane

627

CH₃CSCH₃

Thioacetone

ch3csch3

628

C₂H₆O₂

1,2-Ethanediol

ethdiol

629

CH₃OOCH₃

dimethylperoxide

dmp

630

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

631

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

632

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

633

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

634

C₃H₇SH

1-Propanethiol

prsh

635

CH₃CHSHCH₃

2-Propanethiol

isoprsh

636

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

637

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

638

Na₂F₂

Sodium Fluoride Dimer

na2f2

639

Na₂Cl₂

Disodium dichloride

na2cl2

640

C₂F₂

difluoroacetylene

c2f2

641

C₂Cl₂

dichloroacetylene

c2cl2

642

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

643

ClNO₂

Nitryl chloride

clno2

644

BrONO

Bromine nitrite

brono

645

N₂F₂

(Z)-Difluorodiazene

n2f2_z

646

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

647

COFCl

Carbonic chloride fluoride

cofcl

648

CCl₂O

Phosgene

cl2co

649

Cl₂CS

Thiophosgene

cl2cs

650

COBr₂

Carbonic dibromide

cobr2

651

BF₃

Borane, trifluoro-

bf3

652

BF₃^-

Borane, trifluoro- anion

bf3-

653

AlF₃

Aluminum trifluoride

alf3

654

AlF₂Cl

Aluminum chloride difluoride

alclf2

655

AlFCl₂

Aluminum dichloride fluoride

alcl2f

656

AlCl₃

Aluminum trichloride

alcl3

657

BBr₃

Boron tribromide

bbr3

658

AlBr₃

Aluminum Bromide

albr3

659

ClO₃

Chlorine trioxide

clo3

660

ClO₃^-

chlorate anion

clo3-

661

BrO₃^-

Bromate anion

bro3-

662

CF₃

Trifluoromethyl radical

cf3

663

CCl₃

Trichloromethyl radical

ccl3

664

CCl₃^-

Trichloromethyl anion

ccl3-

665

CCl₃⁺

Trichloromethyl cation

ccl3+

666

SiCl₃

trichlorosilyl radical

sicl3

667

SiCl₃⁺

trichlorosilyl cation

sicl3+

668

FOOF

Perfluoroperoxide

foof

669

F₂SO

Thionyl Fluoride

f2so

670

FSSF

Difluorodisulfane

fssf

671

S₂F₂

Thio-thionyl fluoride

s2f2

672

SOCl₂

thionyl chloride

socl2

673

SeOCl₂

selenium oxychloride

seocl2

674

NF₃^-

Nitrogen trifluoride anion

nf3-

675

NF₃⁺

Nitrogen trifluoride cation

nf3+

676

PF₃

Phosphorus trifluoride

pf3

677

AsF₃

Arsenic trifluoride

asf3

678

PCl₃

Phosphorus trichloride

pcl3

679

SbF₃

Antimony Trifluoride

sbf3

680

SbCl₃

Antimony Trichloride

sbcl3

681

PBr₃

Phosphorus tribromide

pbr3

682

AsBr₃

Arsenic tribromide

asbr3

683

NI₃

Nitrogen triiodide

ni3

684

PI₃

Phosphorus triiodide

pi3

685

ClSSCl

Disulfur dichloride

s2cl2

686

SF₃

Sulfur trifluoride

sf3

687

BrF₃

Bromine trifluoride

brf3

688

IF₃

iodone trifluoride

if3

689

CHF₂Cl

difluorochloromethane

chf2cl

690

CHFCl₂

fluorodichloromethane

chfcl2

691

CDCl₃

trichloromethane-d

cdcl3

692

SiHCl₃

Trichlorosilane

sihcl3

693

CHF₂I

difluoroiodomethane

chf2i

694

CHFClI

fluorochloroiodomethane

chfcli

695

CHCl₂I

dichloroiodomethane

chcl2i

696

CHClBr₂

Methane, dibromochloro-

chclbr2

697

CHBr₃

bromoform

chbr3

698

CHI₃

Iodoform

chi3

699

C₂H₂F₂

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

c2h2f2e

700

C₂H₂F₂

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

c2h2f2z

701

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

702

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

703

CHClCHCl

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

chclchcle

704

CHClCHCl

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

chclchclz

705

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

706

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

707

CH₃COF

Acetyl fluoride

ch3cof

708

CH₂ClCHO

chloroacetaldehyde

ch2clcho

709

CH₃COCl

Acetyl Chloride

ch3cocl

710

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

711

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

712

CH₂CFCH₃

2-fluoropropene

2fpro

713

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

714

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

715

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

716

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

717

CH₃CH₂CH₂Br

n-propyl bromide

prbr

718

CH₃CHBrCH₃

i-propyl bromide

iprbr

719

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

720

C₅H₅

cyclopentadienyl radical

c5h5

721

C₅H₅^-

cylopentadienyl anion

c5h5-

722

C₅H₆

1,3-Cyclopentadiene

c542927

723

C₅H₆

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

c78808

724

C₅H₆

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

c2004695

725

C₅H₆

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

c1574409

726

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

727

C₅H₆

Cyclopropylacetylene

c6746947

728

C₅H₇

1,3-pentadienyl radical

pdyl

729

C₅H₇

cyclopentenyl radical

cpyl

730

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

731

C₅H₈

1,2-Pentadiene

c591957

732

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

733

C₅H₈

1,3-Pentadiene, (E)-

c2004708

734

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

735

C₅H₈

1,4-Pentadiene

c591935

736

C₅H₈

1-pentyne

a1pentyne

737

C₅H₈

2,3-Pentadiene

c591968

738

C₅H₈

Cyclobutane, methylene-

c1120565

739

C₅H₈

Cyclopentene

c142290

740

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

741

C₅H₁₀

1-Butene, 2-methyl-

c563462

742

C₅H₁₀

2-Butene, 2-methyl-

c513359

743

C₅H₁₀

2-Pentene, (E)-

c646048

744

C₅H₁₀

2-Pentene, (Z)-

c627203

745

C₅H₁₀

Cyclopentane

c287923

746

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

747

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

748

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

749

C₅H₁₂

Butane, 2-methyl-

buta2

750

C₅H₁₂

Pentane

pentane

751

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

752

Si(CH₃)₄

tetramethylsilane

tms

753

N₂O₃

Dinitrogen trioxide

n2o3

754

C₃H₂N₂

Malononitrile

c3h2n2

755

C₂H₃N₃

1H-1,2,4-Triazole

c288880

756

C₃H₄N₂

1H-Pyrazole

1hpyraz

757

C₄H₅N

(E)-2-Butenenitrile

c627269

758

C₄H₅N

(Z)-2-Butenenitrile

c1190767

759

C₄H₅N

2H-pyrrole

pyrrole2

760

C₄H₅N

3H-pyrrole

pyrrole3

761

C₄H₅N

Cyclopropanecarbonitrile

c5500210

762

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

763

C₃H₆N₂

3-Aminopropionitrile

c151188

764

C₅H₈

Bicyclo[2.1.0]pentane

c185944

765

C₅H₈

Spiropentane

c157404

766

C₄H₉N

Cyclobutylamine

cbam

767

C₄H₉N

Pyrrolidine

pyrrolidine

768

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

769

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

770

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

771

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

772

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

773

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

774

C₃O₂⁺

Carbon suboxide cation

c3o2+

775

CaCO₃

Calcium Carbonate

caco3

776

ONONO

Nitrosyl nitrite

onono

777

PO₄^---

phosphate

po4---

778

SO₄^--

sulfate

so4--

779

HOONO₂

peroxy nitric acid

hoono2

780

HSO₄^-

bisulfate anion

hso4-

781

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

782

C₃H₂O₂

Propiolic acid

c3h2o2

783

CHOCOOH

oxo acetic acid

oaa

784

H₂SO₄

Sulfuric acid

h2so4

785

H₂SeO₄

Selenic acid

h2seo4

786

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

787

CH₃NO₃

Methyl nitrate

ch3no3

788

H₃PO₄

Phosphoric Acid

h3po4

789

C₄H₄O⁺

Furan cation

furan+

790

C₄H₄S

Thiophene

furans

791

C₃H₄O₂

β–Propiolactone

beta

792

C₃H₄O₂

2-Propenoic acid

propenoic2

793

C₃H₄O₂

Methyl glyoxal

megly

794

C₃H₄O₂

propanedial

795

C₃H₄O₂

propenalol

796

HOCHCCHOH

allenediol

aldiol

797

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

798

C₂H₄O₃

trioxolane124

triox

799

HOCH₂COOH

Hydroxyacetic acid

hac

800

CH₂CHCONH₂

Acrylamide

c79061

801

CH₅N₃S

Hydrazinecarbothioamide

c79196

802

H₂NCH₂COOH

Glycine

glycine

803

C₄H₆O

cis-2-butenal

butenal2c

804

C₄H₆O

Cyclobutanone

cbutone

805

C₄H₆O

Furan, 2,3-dihydro-

furan23h

806

C₄H₆O

Furan, 2,5-dihydro-

furan25h

807

CH₂CHOCHCH₂

Vinyl ether

vinylether

808

CHOCHCHCH₃

2-Butenal

butenal2

809

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

810

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

811

C₂H₆N₂O

Urea, methyl-

c598505

812

C₃H₆O₂

1,3-Dioxolane

dioxolane

813

CH₃COOCH₃

methyl acetate

aame

814

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

815

C₃H₇NO

dimethylformamide

dmf

816

C₃H₇NO

Propanamide

propanam

817

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

818

C₄H₈O

Cyclobutanol

c2919235

819

C₄H₈O

Furan, tetrahydro-

thf

820

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

821

CH₃COCH₂CH₃

2-Butanone

buta2one

822

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

823

CHOCH₂CH₂CH₃

Butanal

butanal

824

C₃H₈O₂

1,3-Propanediol

c504632

825

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

826

C₃H₈O₂

Methane, dimethoxy-

c109875

827

C₃H₈O₂

Propylene glycol

c57556

828

C₃H₈S₂

1,3-Propanedithiol

c109808

829

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

830

C₄H₁₀O

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

butanol2

831

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

832

C₄H₁₀O

Propane, 2-methoxy-

c598538

833

C₄H₁₀O⁺

1-Butanol cation

butanol1+

834

C₂H₅SC₂H₅

Diethyl sulfide

etset

835

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

836

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

837

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

838

FNO₃

Fluorine nitrate

fno3

839

ClONO₂

Chlorine nitrate

clono2

840

TiCl₄

Titanium tetrachloride

ticl4

841

ClO₄^-

perchlorate anion

clo4-

842

BF₄^-

tetrafluoroboron anion

bf4-

843

ClFO₃

Perchloryl fluoride

clfo3

844

SO₂F₂

Sulfuryl fluoride

so2f2

845

SO₂Cl₂

Sulfuryl chloride

so2cl2

846

F₃NO

Nitrogen trifluoride oxide

f3no

847

F₃PO

Phosphoryl fluoride

pf3o

848

Cl₃PO

Phosphoryl chloride

pcl3o

849

CF₄

Carbon tetrafluoride

cf4

850

SiF₄

Silicon tetrafluoride

sif4

851

CFCl₃

Trichloromonofluoromethane

cfcl3

852

CCl₄⁺

Carbon tetrachloride cation

ccl4+

853

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

854

SiCl₄

Silane, tetrachloro-

sicl4

855

CF₃I

trifluoroiodomethane

cf3i

856

CBrCl₃

Methane, bromotrichloro-

cbrcl3

857

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

858

GeCl₄

Germanium Tetrachloride

gecl4

859

CCl₃I

trichloroiodomethane

ccl3i

860

CFClBrI

fluorochlorobromoiodomethane

cfclbri

861

CF₂I₂

difluorodiiodomethane

cf2i2

862

CBr₄

Carbon tetrabromide

cbr4

863

CCl₂I₂

dichlorodiiodomethane

ccl2i2

864

CBr₃I

tribromoiododmethane

cbr3i

865

CI₄

tetraiodomethane

ci4

866

SiI₄

silicon tetraiodide

sii4

867

C₂HF₃

Trifluoroethylene

c2hf3

868

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

869

CHClCCl₂

Trichloroethylene

chclccl2

870

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

871

HClO₄

perchloric acid

hclo4

872

HSO₃F

Fluorosulfonic acid

hso3f

873

CF₃OH

trifluoromethanol

cf3oh

874

CHClCCHCl

1,3-dichloroallene

chclcchcl

875

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

876

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

877

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

878

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

879

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

880

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

881

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

882

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

883

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

884

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

885

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

886

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

887

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

888

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

889

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

890

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

891

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

892

CH₃CClCHCH₃

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

bute2cl2e

893

CH₃CClCHCH₃

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

bute2cl2z

894

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

895

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

896

C₄H₉F

1-fluorobutane

butaf1

897

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

898

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

899

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

900

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

901

XeF₄

Xenon tetrafluoride

xef4

902

C₆H₄

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

c6h4e

903

C₆H₄

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

c6h4z

904

C₆H₄

Benzyne

benzyne

905

C₆H₅

phenyl

906

C₆H₅^-

phenyl anion

phenyl-

907

C₆H₆

2,4-Hexadiyne

hexadiyne

908

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

909

C₆H₆⁺

Benzene cation

c6h6+

910

C₆H₇⁺

benzene, protonated

c6h7+

911

C₆H₈

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

c821078

912

C₆H₈

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

hexatri135

913

C₆H₈

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

hetr234c

914

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

915

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

916

C₆H₈

3-Methylenecyclopentene

c930267

917

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

918

C₆H₈

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

c30830207

919

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

920

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

921

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

922

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

923

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

924

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

925

C₆H₁₀

1-Hexyne

hexyne1

926

C₆H₁₀

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

hexdi24ee

927

C₆H₁₀

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

hexdi24ez

928

C₆H₁₀

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

hexdi24zz

929

C₆H₁₀

2-Hexyne

c764352

930

C₆H₁₀

cyclohexene

931

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

932

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

933

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

934

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

935

C₆H₁₂

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

dmcb12t

936

C₆H₁₂

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

dmcb13t

937

C₆H₁₂

(E)-2-Hexene

e2hexene

938

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

939

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

940

C₆H₁₂

(Z)-hex-2-ene

z2hexene

941

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

942

C₆H₁₂

3-methylenepentane

c760214

943

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

944

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

945

C₆H₁₂

Cyclohexane

cyclohexane

946

C₆H₁₂

Cyclopentane, methyl-

c96377

947

C₆H₁₂

Ethylcyclobutane

c4806615

948

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

949

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

950

C₆H₁₄

Hexane

hexane

951

C₆H₁₄

Pentane, 2-methyl-

penta2

952

C₆H₁₄

Pentane, 3-methyl-

penta3

953

C₄N₂

2-Butynedinitrile

c4n2

954

C₂H₂N₄

sym-tetrazine

ttz

955

C₃H₃N₃

1,3,5-Triazine

triazine135

956

CH₃N₅

5-Aminotetrazole

c4418615

957

C₄H₄N₂

1,3-Diazine

diazine13

958

C₄H₄N₂

Pyrazine

pyrazine

959

C₄H₄N₂

Pyridazine

pyridazine

960

C₄H₄N₂

Succinonitrile

c110612

961

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

962

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

963

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

964

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

965

C₅H₅N

E-2,4-pentadienenitrile

bdcn

966

C₅H₅N

Pyridine

pyridine

967

B₃N₃H₆

borazine

968

C₆H₆

Fulvene

fulvene

969

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

970

C₅H₇N

(E)-2-Pentenenitrile

c26294984

971

C₅H₇N

(E)-3-Pentenenitrile

c16529661

972

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

973

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

974

C₅H₇N

Cyclobutanecarbonitrile

c4426113

975

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

976

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

977

C₅H₉N

Pentanenitrile

c110598

978

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

979

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

980

C₅H₁₁N

Cyclopentanamine

cypentam

981

C₅H₁₁N

Piperidine

piper

982

C₄H₁₂N₂

1,2-Butanediamine

c4426486

983

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

984

Li₂CO₃

Lithium Carbonate

li2co3

985

Na₂CO₃

Sodium Carbonate

na2co3

986

C₂O₄^--

oxalate anion

c2o4

987

C₂H₃NO₃

Oxamic acid

oxamic

988

C₄H₄O₂

2(5H)-Furanone

furanone

989

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

990

C₂H₄N₂O₂

Oxalamide

oxalamide

991

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

992

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

993

C₄H₅NO

3-Methylisoxazole

isox3m

994

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

995

C₄H₅NS

4-Methylthiazole

c693958

996

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

997

C₅H₆O

2-methylfuran

furan2m

998

C₅H₆O

3-Methylfuran

furan3m

999

C₅H₆S

Thiophene, 2-methyl-

c554143

1000

C₅H₆S

Thiophene, 3-methyl-

c616444

1001

C₄H₆O₂

2,3-Butanedione

c431038

1002

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1003

C₄H₆O₂

Crotonic Acid

crot

1004

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1005

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1006

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1007

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1008

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1009

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1010

C₄H₆OS

Vinyl sulfoxide

c1115157

1011

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1012

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1013

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1014

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1015

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1016

C₄H₇NO

2-Pyrrolidinone

c616455

1017

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1018

C₄H₇NO

Methacrylamide

c79390

1019

C₄H₇NO

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

c1120645

1020

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1021

C₃H₇ONO

Propyl nitrite

prono

1022

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1023

CH₃CH(NH₂)COOH

Alanine

alanine

1024

CH₃NHCH₂COOH

Sarcosine

sarcosine

1025

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1026

NH₂COOC₂H₅

Urethane

urethane

1027

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1028

C₅H₈O

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

c1487156

1029

C₅H₈O

Methyl cyclopropyl ketone

c765435

1030

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1031

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1032

C₄H₈O₂

1,3-Dioxane

dioxan13

1033

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1034

C₄H₈O₂

1,4-Dioxane

dioxan14

1035

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1036

C₄H₈OS

s-Ethyl thioacetate

c625605

1037

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1038

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1039

C₄H₉NO

Butanamide

c541355

1040

C₄H₉NO

Propanamide, 2-methyl-

c563837

1041

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1042

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1043

C₅H₁₀O

2-Pentanone

mpk

1044

C₅H₁₀O

Cyclopentanol

c96413

1045

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1046

C₅H₁₀O

Pentanal

pal

1047

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1048

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1049

C₅H₁₀S

Cyclopentanethiol

c1679078

1050

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1051

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1052

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1053

C₄H₁₀O₂

1,3-Butanediol

budiol13

1054

C₄H₁₀O₂

1,4-Butanediol

budiol14

1055

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1056

C₄H₁₀OS

Diethyl sulfoxide

c70291

1057

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1058

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1059

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1060

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1061

C₅H₁₂O

1-Pentanol

pentanol1

1062

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1063

C₅H₁₂O

2-Pentanol

peol2

1064

C₅H₁₂O

3-Pentanol

pentan3ol

1065

C₅H₁₂O

Butane, 1-methoxy-

meobu

1066

C₅H₁₂O

Propane, 1-ethoxy-

proet

1067

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1068

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1069

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1070

C₅H₁₂S

1-Pentanethiol

c110667

1071

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1072

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1073

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1074

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1075

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1076

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1077

C₅H₁₂S

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

c6163640

1078

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1079

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1080

B₂F₄

Diboron tetrafluoride

b2f4

1081

B₂Cl₄

Diboron tetrachloride

b2cl4

1082

C₂F₄

Tetrafluoroethylene

c2f4

1083

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1084

C₂FCl₃

fluorotrichloroethene

c2fcl3

1085

C₂Cl₄

Tetrachloroethylene

c2cl4

1086

AsF₅

Arsenic pentafluoride

asf5

1087

PCl₅

Phosphorus pentachloride

pcl5

1088

SF₅

Sulfur pentafluoride

sf5

1089

SbCl₅

Antimony pentachloride

sbcl5

1090

BrF₅

bromine pentafluoride

brf5

1091

ClF₅

chlorinepentafluoride

clf5

1092

IF₅

pentafluoroiodine

if5

1093

CF₃CHO

trifluoroacetaldehyde

cf3cho

1094

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1095

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1096

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1097

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1098

CF₃COOH

trifluoroacetic acid

cf3cooh

1099

C₄H₃ClO

Furan, 2-chloro

fur2cl

1100

C₄H₃ClO

Furan,3-chloro

fur3cl

1101

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1102

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1103

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1104

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1105

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1106

C₄H₈Cl₂

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

c2211678

1107

C₄H₈Cl₂

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

c4028562

1108

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1109

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1110

C₆H₅CH₂

benzyl radical

benzyl

1111

C₆H₅CH₃

toluene

1112

C₇H₈

cycloheptatriene

cht

1113

C₇H₈

Norbornadiene

norbor

1114

C₇H₈

Quadricyclane

qucy

1115

C₇H₁₂

Norbornane

nor

1116

C₇H₁₄

cycloheptane

c7h14

1117

C₇H₁₆

2-methylhexane

2mhex

1118

C₇H₁₆

3-methylhexane

hex3m

1119

C₇H₁₆

heptane

1120

C₆H₇N

2-Methylpyridine

1121

C₆H₅NH₂

aniline

1122

C₆H₁₃N

2-Methylpiperidine

pip2m

1123

C₆H₁₃N

cyclohexanamine

cham

1124

C₆H₁₅N

triethylamine

tea

1125

N₂O₅

Dinitrogen pentoxide

n2o5

1126

C₄H₂O₃

Maleic Anhydride

malan

1127

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1128

C₆H₅O

phenoxy radical

phenoxy

1129

C₅H₅NO

2(1H)-Pyridinone

c72762006

1130

C₅H₅NO

2(3H)-Pyridinone

c9000048

1131

C₅H₅NO

2(5H)-Pyridinone

c9000037

1132

C₅H₅NO

2-Pyridinol

c109104

1133

C₅H₅NO

3(2H)-Pyridinone

c9000004

1134

C₅H₅NO

3(4H)-Pyridinone

c9000026

1135

C₅H₅NO

3(6H)-Pyridinone

c9000015

1136

C₅H₅NO

3-Pyridinol

c109002

1137

C₅H₅NO

4(1H)-Pryidinone

c9000060

1138

C₅H₅NO

4(3H)-Pryidinone

c9000059

1139

C₅H₅NO

4-Pyridinol

c626642

1140

C₆H₅OH

phenol

1141

C₆H₆O

2,4-Cyclohexadienone

c24599573

1142

C₆H₅SH

Benzenethiol

phsh

1143

HO₂CCHNH₂CH₂OH

Serine

serine

1144

C₄H₈O₂S

Sulfolane

sulfolane

1145

CH(C₂H₃)₃

trivinyl methane

tvm

1146

C₆H₁₀O

cyclohexanone

chexo

1147

C₆H₁₂O

hexanal

c6h12o

1148

C₃H₇OC₃H₇

di-n-propyl ether

propr

1149

CF₃COF

trifluoroacetyl fluoride

cf3cof

1150

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1151

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1152

CF₃CHCl₂

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

cf3chcl2

1153

CHCl₂CClF₂

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

chcl2cclf2

1154

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1155

C₆H₅F

Fluorobenzene

bzf

1156

C₆H₅Cl

chlorobenzene

bzcl

1157

C₆H₅Br

bromobenzene

bzbr

1158

C₆H₅CCH

phenylacetylene

phac

1159

C₈H₆

benzocyclobutadiene

bcbd

1160

C₈H₆

Pentalene

pentalene

1161

C₆H₅CHCH₂

Styrene

styrene

1162

C₈H₈

cyclooctatetraene

cot

1163

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1164

CH₃C₆H₄CH₃

meta-xylene

mxylene

1165

CH₃C₆H₄CH₃

paraxylene

pxylene

1166

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1167

C₈H₁₆

cyclooctane

cyclooct

1168

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1169

C₈H₁₈

Octane

c8h18

1170

C₆H₅CN

phenyl cyanide

phcn

1171

C₄O₄^--

squarate dianion

c4o4--

1172

S₈

Octasulfur

1173

C₆H₄O₂

parabenzoquinone

pbq

1174

C₄H₄N₂O₂

Uracil

uracil

1175

C₆H₅OCH₃

Anisole

anisole

1176

C₆H₁₂O₂

Methyl pivalate

c598981

1177

C₆H₁₂O₂

Hexanoic acid

hexa

1178

C₄F₄

tetrafluorcyclobutadiene

c4f4

1179

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1180

CF₂ClCF₂Cl

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

cf2clcf2cl

1181

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1182

CF₂ClCFCl₂

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

cf2clcfcl2

1183

CF₃CCl₃

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

cf3ccl3

1184

C₂F₆

hexafluoroethane

c2f6

1185

IF₇

Iodine heptafluoride

if7

1186

C₆H₄F₂

metadifluorobenzene

mdfb

1187

C₆H₄F₂

orthodifluorobenzene

odfb

1188

C₉H₈

Indene

indene

1189

C₉H₈

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

snt

1190

C₉H₁₂

n-propyl benzene

prbz

1191

C₉H₂₀

Nonane

nonane

1192

C₅H₄N₄

purine

1193

C₈H₇N

Indole

indole

1194

C₆H₅NO₂

Nitrobenzene

c6h5no2

1195

C₆H₅COOH

benzoic acid

benzo

1196

CH₃COC₆H₅

acetophenone

acph

1197

C₃Cl₃N₃

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

c3cl3n3

1198

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1199

C₈H₁₈O

1-Octanol

octanol

1200

C₁₀H₁₆

adamantane

1201

C₆N₄

Tetracyanoethylene

tcne

1202

C₆N₄^-

tetracyanoethylene anion

tcne-

1203

C₄F₆

perfluorobutadiene

c4f6

1204

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1205

C₃F₈

perfluoropropane

c3f8

1206

Fe(CO)₅

Iron pentacarbonyl

ipc

1207

Fe(C₅H₅)₂

ferrocene

fecp2

1208

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1209

C₁₂H₈

Acenaphthylene

acenaph

1210

C₁₂H₁₀

biphenyl

1211

C₁₂H₁₀

Heptalene

heptalene

1212

C₆H₁₂O₆

Inositol

inositol

1213

C₆F₆

hexafluorobenzene

c6f6

1214

C₁₄H₁₀

Anthracene

anth

1215

C₁₄H₁₀

Phenanthrene

phenanthrene

1216

C₁₂H₁₀N₂

azobenzene

1217

C₁₆H₁₀

Pyrene

pyrene

1218

C₁₈H₁₂

Tetracene

tetracene

1219

C₂₄H₁₂

Coronene

coronene

1220

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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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