CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP /cc-pVDZ

Jump to calculations not yet done

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

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Magnesium atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

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

100

NH₄

Ammonium radical

101

NH₄⁺

ammonium cation

¹A₁

T_d

102

PH₄

Phosphoranyl radical

103

PH₄⁺

phosphonium cation

104

Oxygen atom

³S

K_h

105

Sulfur atom

³P

K_h

106

Sulfur atom

107

S^-

Sulfur atom anion

²P

K_h

108

S⁺

Sulfur atom cation

⁴S

K_h

109

Selenium atom

³P

K_h

110

Se^-

Selenium atom anion

²P

K_h

111

Se⁺

Selenium atom cation

⁴S

K_h

112

Hydroxyl radical

²Π

C_∞v

113

OH^-

hydroxide anion

¹Σ

C_∞v

114

OH⁺

hydoxyl cation

³Σ

C_∞v

115

Mercapto radical

²Π

C_∞v

116

HS^-

mercapto anion

¹Σ

C_∞v

117

HS⁺

sulfur monohydride cation

³Σ

C_∞v

118

CrH

Chromium hydride

⁶Σ

C_∞v

119

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

120

HSe

Selenium monohydride

²Π

C_∞v

121

HSe^-

selenium monohydride anion

¹Σ

C_∞v

122

HSe⁺

selenium monohydride cation

³Σ

C_∞v

123

H₂O

Water

¹A₁

C_2v

124

H₂O^-

water anion

²A₁

C_2v

125

H₂O^-

water anion

²A^'

C_s

126

H₂O⁺

water cation

²B₁

C_2v

127

HDO

Water-d1

¹A₁

C_2v

128

H₂S

Hydrogen sulfide

¹A₁

C_2v

129

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

130

H₂Se

Hydrogen selenide

¹A₁

C_2v

131

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

132

H₃O⁺

hydronium cation

¹A₁

C_3v

133

H₃S⁺

Sulfonium cation

¹A₁

C_3v

134

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

135

Fluorine atom

²P

K_h

136

F^-

Fluorine atom anion

¹S

K_h

137

F⁺

Fluorine atom cation

³S

K_h

138

F⁺

Fluorine atom cation

¹D

K_h

139

Chlorine atom

²P

K_h

140

Cl^-

Chlorine atom anion

¹S

K_h

141

Cl⁺

Chlorine atom cation

³P

K_h

142

Cl⁺

Chlorine atom cation

¹D

K_h

143

Bromine atom

²P

K_h

144

Br^-

Bromine atom anion

¹S

K_h

145

Br⁺

Bromine atom cation

³P

K_h

146

Hydrogen fluoride

¹Σ

C_∞v

147

HF^-

hydrogen fluoride anion

²Σ

C_∞v

148

HF⁺

hydrogen fluoride cation

²Π

C_∞v

149

HCl

Hydrogen chloride

¹Σ

C_∞v

150

HCl^-

hydrogen chloride anion

²Σ

C_∞v

151

HCl⁺

hydrogen chloride cation

²Π

C_∞v

152

HBr

hydrogen bromide

¹Σ

C_∞v

153

HBr^-

hydrogen bromide anion

²Σ

C_∞v

154

HBr⁺

hydrogen bromide cation

²Π

C_∞v

155

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

156

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

157

Neon atom

¹S

K_h

158

Neon atom

159

Krypton atom

¹S

K_h

160

Kr⁺

Krypton cation

²P

K_h

161

HeLi⁺

Helium Lithium cation

162

NeH

neon hydrogen

²Σ

C_∞v

163

ArH⁺

Argon hydride cation

¹Σ

C_∞v

164

KrH⁺

Protonated Krypton

¹Σ

C_∞v

165

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

166

NaLi

lithium sodium

¹Σ

C_∞v

167

Na₂

Sodium diatomic

¹Σ_g

D_∞h

168

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

169

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

170

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

171

BeMg

Beryllium Magnesium

¹Σ

C_∞v

172

LiB

Lithium boride

³Π

C_∞v

173

LiAl

Lithium Aluminum

174

NaAl

Sodium aluminum

¹Σ

C_∞v

175

BeB

Beryllium monoboride

²Π

C_∞v

176

B₂

Boron diatomic

³Σ_g

D_∞h

177

B₂

Boron diatomic

¹Σ_g

D_∞h

178

B₂

Boron diatomic

⁵Σ_u

D_∞h

179

B₂⁺

Boron diatomic cation

²Π

D_∞h

180

BAl

Boron Aluminum

³Σ

C_∞v

181

BGa

Boron Gallium

³Σ

C_∞v

182

AlGa

Aluminum Gallium

³Σ

C_∞v

183

AlGa

Aluminum Gallium

¹Σ

C_∞v

184

Ga₂

Gallium diatomic

³P_iu

185

HBBH

Diborane(2)

³Σ_G

D_∞h

186

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

187

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

188

B₂H₆

Diborane

¹A_g

D_2h

189

B₂H₆⁺

Diborane cation

190

Al₂H₆

dialane

¹A_G

D_2h

191

Ga₂H₆

digallane

¹A_G

D_2h

192

BeC

Beryllium Carbide

³Σ^-

C_∞v

193

BeC

Beryllium Carbide

194

CaC

Calcium monocarbide

195

AlC

Aluminum carbide

⁴Σ

C_∞v

196

BSi

Boron silicide

⁴Σ

C_∞v

197

BSi

Boron silicide

²Σ

C_∞v

198

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

199

C₂

Carbon diatomic

³Σ_g^-

200

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

201

SiC

silicon monocarbide

³Σ

C_∞v

202

SiC

silicon monocarbide

¹Σ

C_∞v

203

GeC

Germanium monocarbide

¹Σ

C_∞v

204

SiGe

Silicon Germanium

205

C₂H

Ethynyl radical

²Σ

C_∞v

206

C₂H^-

Ethynyl anion

¹Σ

C_∞v

207

C₂H₂

Acetylene

¹Σ_g

D_∞h

208

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

209

C₂H₂⁺

acetylene cation

210

H₂CC^-

vinylidene anion

211

HCCH^-

acetylene anion

212

HCCH^-

acetylene anion

213

Si₂H₂

disilyne

214

Si₂H₂

disilyne

215

Si₂H₂

disilyne

216

Si₂H₂

disilyne

217

CH₃Li

methyl lithium

¹A₁

C_3v

218

CH₂BH

methyleneborane

¹A₁

C_2v

219

C₂H₃

vinyl

²A^'

C_s

220

C₂H₃^-

vinyl anion

¹A^'

C_s

221

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

222

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

223

C₂H₄

Ethylene

¹A_g

D_2h

224

C₂H₄^-

Ethylene anion

²A_g

C_2h

225

C₂H₄⁺

Ethylene cation

²B₃

D₂

226

Si₂H₄

Disilene

227

Si₂H₄

Disilene

228

Si₂H₄

Disilene

229

CH₃BH₂

methylborane

¹A^'

C_s

230

C₂H₅

Ethyl radical

²A^'

C_s

231

C₂H₅^-

Ethyl anion

¹A^'

C_s

232

C₂H₆

Ethane

¹A_1g

D_3d

233

C₂H₆⁺

ethane cation

²A_g

C_i

234

Si₂H₆

disilane

¹E_u

D_3d

235

LiN

Lithium Nitride

³Σ

C_∞v

236

LiP

Lithium monophosphide

237

LiP

Lithium monophosphide

238

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

239

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

240

MgN

Magnesium Nitride

241

MgN

Magnesium Nitride

242

Boron monophosphide

³Π

C_∞v

243

Boron monophosphide

¹Σ

C_∞v

244

AlP

Aluminum monophosphide

³Σ

C_∞v

245

AlP

Aluminum monophosphide

³Π

C_∞v

246

AlP

Aluminum monophosphide

¹Σ

C_∞v

247

GaP

Gallium monophosphide

³Σ

C_∞v

248

GaP

Gallium monophosphide

¹Σ

C_∞v

249

GaAs

Gallium arsenide

³Π

250

GaAs

Gallium arsenide

¹Σ

251

boron nitride

³Π

C_∞v

252

boron nitride

¹Σ

C_∞v

253

Cyano radical

²Σ

C_∞v

254

CN^-

cyanide anion

¹Σ

C_∞v

255

SiP

Silicon monophosphide

²Π

C_∞v

256

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

257

N₂

Nitrogen diatomic

258

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

259

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

260

Phosphorus mononitride

¹Σ

C_∞v

261

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

262

HCN

Hydrogen cyanide

¹Σ

C_∞v

263

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

264

HNC⁺

hydrogen isocyanide cation

265

HCP⁺

Phosphaethyne cation

266

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

267

LiNH₂

lithium amide

268

HBNH

Boranimine

¹Σ

C_∞v

269

H₂NN

Isodiazene

270

N₂H₂

(E)-diazene

¹A_g

C_2h

271

N₂H₂

(Z)-Diazene

¹A₁

C_2v

272

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

273

CH₂NH

Methanimine

¹A^'

C_s

274

CH₂NH⁺

Methanimine cation

275

CHNH₂

aminomethylene

276

CHNH₂⁺

Aminocarbene cation

277

CH₂PH

Phosphaethene

¹A^'

C_s

278

BH₂NH₂

Boranamine

279

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

280

N₂H₄

Hydrazine

¹A

C₂

281

N₂H₄⁺

hydrazine cation

²A_G

C_2h

282

CH₃NH₂

methyl amine

¹A^'

C_s

283

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

284

SiH₃NH₂

Silane, amino

285

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

286

BH₃PH₃

borane phosphine

287

BH₃NH₃

borane ammonia

¹A₁

C_3v

288

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

289

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

290

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

291

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

292

N₂H₇⁺

ammonia ammonium dimer

293

LiO

lithium oxide

²Σ

C_∞v

294

LiS

Lithium monosulfide

²Π

C_∞v

295

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

296

NaO

sodium monoxide

²Σ

C_∞v

297

NaS

Sodium sulfide

²Π

C_∞v

298

LiSe

Lithium monoselenide

299

CaO

Calcium monoxide

¹Σ

C_∞v

300

CaS

Calcium sulfide

¹Σ

C_∞v

301

boron monoxide

²Σ

C_∞v

302

ScO

Scandium monoxide

²Σ

C_∞v

303

GaO

Gallium monoxide

²Σ

C_∞v

304

GaS

Gallium monosulfide

305

Carbon monoxide

¹Σ

C_∞v

306

CO^-

carbon monoxide anion

²Π

C_∞v

307

CO⁺

carbon monoxide cation

²Σ

C_∞v

308

SiO

Silicon monoxide

¹Σ

C_∞v

309

SiS

silicon monosulfide

¹Σ

C_∞v

310

TiO

Titanium monoxide

³Δ

C_∞v

311

CSe

Carbon monoselenide

¹Σ

C_∞v

312

GeO

Germanium monoxide

¹Σ

C_∞v

313

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

314

GeS

Germanium monosulfide

¹Σ

C_∞v

315

SiSe

Silicon Monoselenide

316

SiSe⁺

Silicon Monoselenide cation

317

GeSe

Germanium monoselenide

318

Nitric oxide

²Π

C_∞v

319

NO^-

nitric oxide anion

³Σ

C_∞v

320

NO⁺

nitric oxide cation

¹Σ

C_∞v

321

Mononitrogen monosulfide

²Π

C_∞v

322

Phosphorus monoxide

²Π

C_∞v

323

phosphorus sulfide

²Σ

C_∞v

324

Vanadium monoxide

⁴Σ^-

325

NSe

Nitrogen monoselenide

²Π

C_∞v

326

AsS

Arsenic monosulfide

²Π

C_∞v

327

PSe

Phosphorus monoselenide

²Π

C_∞v

328

AsSe

Arsenic monoselenide

²Π

C_∞v

329

O₂

Oxygen diatomic

³Σ_g

D_∞h

330

O₂^-

oxygen diatomic anion

²Π

D_∞h

331

O₂^--

dioxygen dianion

332

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

333

Sulfur monoxide

³Σ

C_∞v

334

Sulfur monoxide

¹Σ

C_∞v

335

SO⁺

sulfur monoxide cation

²Π

C_∞v

336

S₂

Sulfur diatomic

³Σ_g

D_∞h

337

SeO

Selenium monoxide

³Σ

C_∞v

338

Se₂

Selenium diatomic

³Σ_g

D_∞h

339

LiOH

lithium hydroxide

¹Σ

C_∞v

340

BeOH

beryllium monohydroxide

²A^'

C_s

341

BeOH

beryllium monohydroxide

²Σ

C_∞v

342

HBO

Boron hydride oxide

¹Σ

C_∞v

343

HBS

hydrogen boron sulfide

¹Σ

C_∞v

344

COH

Hydroxymethylidyne

345

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

346

HCO

Formyl radical

²A^'

C_s

347

HCO^-

formyl anion

¹A^'

C_s

348

HCO⁺

Formyl cation

¹Σ

C_∞v

349

HNO

Nitrosyl hydride

¹A^'

C_s

350

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

351

NOH

Hydroxyimidogen

³A^"

C_s

352

NOH⁺

O-protonated nitric oxide

²A^'

C_s

353

HO₂

Hydroperoxy radical

²A^"

C_s

354

HO₂⁺

Hydroperoxy cation

³A^"

C_s

355

HSO⁺

Sulfur Monoxide, S-protonated

356

SOH

Sulfur Hydroxide

357

SOH⁺

Sulfur Monoxide, protonated

358

H₂CO

Formaldehyde

¹A₁

C_2v

359

H₂CO^-

formaldehyde anion

²A^'

C_s

360

H₂CO^-

formaldehyde anion

361

H₂CO⁺

formaldehyde cation

²B₂

C_2v

362

H₂CS

Thioformaldehyde

¹A₁

C_2v

363

H₂CS^-

thioformaldehyde anion

364

H₂CS^-

thioformaldehyde anion

365

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

366

H₂CSe

Selenoformaldehyde

367

H₂NO

nitroxide

²B₁

C_2v

368

H₂NO

nitroxide

²A^'

C_s

369

H₂O₂

Hydrogen peroxide

¹A

C₂

370

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

371

H₂OO

water oxide

372

HOSH

hydrogen thioperoxide

373

H₂S₂

Disulfane

¹A

C₂

374

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

375

H₂Se₂

hydrogen diselenide

376

CH₂OH

Hydroxymethyl radical

²A

C₁

377

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

378

CH₃O^-

methoxy anion

¹A₁

C_3v

379

CH₃O⁺

Methoxy cation

³A₁

C_3v

380

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

381

NH₂OH

hydroxylamine

¹A^'

C_s

382

NH₂OH⁺

Hydroxylamine cation

383

NH₂SH

Thiohydroxylamine

384

NH₂SH

Thiohydroxylamine

385

NH₃S

sulfidoazane

386

CH₃OH

Methyl alcohol

¹A^'

C_s

387

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

388

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

389

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

390

CH₃SH

Methanethiol

¹A^'

C_s

391

CH₃SH⁺

Methanethiol cation

²A^"

C_s

392

SiH₃OH

silanol

393

NH₂OH₂⁺

protonated hydroxylamine

394

NH₃OH⁺

N-protonated hydroxylamine

395

H₂OH₂O

water dimer

¹A^'

C_s

396

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

397

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

398

LiF

lithium fluoride

¹Σ

C_∞v

399

LiCl

lithium chloride

¹Σ

C_∞v

400

NaF

sodium fluoride

¹Σ

C_∞v

401

NaF⁺

sodium fluoride cation

²Σ

C_∞v

402

NaCl

Sodium Chloride

¹Σ

C_∞v

403

LiBr

Lithium Bromide

¹Σ

C_∞v

404

LiF⁺

lithium fluoride cation

²Π

C_∞v

405

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

406

TiCl

Titanium Monochloride

⁴Σ

C_∞v

407

ZnF

Zinc monofluoride

²Σ

C_∞v

408

CaBr

Calcium monobromide

409

Boron monofluoride

¹Σ

C_∞v

410

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

411

AlCl

Aluminum monochloride

¹Σ

C_∞v

412

ScF

Scandium monofluoride

¹Σ

C_∞v

413

GaF

Gallium monofluoride

¹Σ

C_∞v

414

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

415

AlBr

Aluminum monobromide

416

GaCl

Gallium monochloride

¹Σ_G

C_∞v

417

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

418

GaBr

Gallium monobromide

419

Fluoromethylidyne

²Π

C_∞v

420

SiF

silicon monofluoride

²Π

C_∞v

421

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

422

SiCl

Clorosilylidyne

²Π

C_∞v

423

CBr

Carbon monobromide

²Π

C_∞v

424

GeF

Germanium monofluoride

²Π

C_∞v

425

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

426

GeCl

Germanium monochloride

²Π

C_∞v

427

GeCl⁺

Germanium monochloride cation

428

SiBr

Silicon monobromide

²Π

C_∞v

429

SiBr⁺

Silicon monobromide cation

430

NCl

nitrogen monochloride

³Σ

C_∞v

431

AsF

Arsenic monofluoride

³Σ

C_∞v

432

AsCl

Arsenic monochloride

³Σ

C_∞v

433

PBr

Phosphorus monobromide

434

Oxygen monofluoride

²Π

C_∞v

435

ClO

Monochlorine monoxide

²Π

C_∞v

436

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

437

Monosulfur monofluoride

²Π

C_∞v

438

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

439

SCl

sulfur monochloride

²Π

C_∞v

440

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

441

BrO

Bromine monoxide

²Π

C_∞v

442

BrO⁺

Bromine monoxide cation

443

SeF

Selenium monofluoride

²Π

C_∞v

444

SBr

Sulfur monobromide radical

445

SBr⁺

Sulfur monobromide cation

446

SeCl

Selenium monochloride

²Π

C_∞v

447

SeBr

Selenium monobromide

448

BrCl

Bromine monochloride

¹Σ

C_∞v

449

F₂

Fluorine diatomic

¹Σ_g

D_∞h

450

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

451

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

452

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

453

ClF⁺

clorine monofluoride cation

²Π

C_∞v

454

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

455

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

456

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

457

BrF

Bromine monofluoride

¹Σ

C_∞v

458

Br₂

Bromine diatomic

¹Σ_g

D_∞h

459

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

460

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

461

HCF

Fluoromethylene

¹A^'

C_s

462

HCF

Fluoromethylene

³A^"

C_s

463

HSiF

fluorosilylene

464

HSiCl

Chlorosilylene

465

HSiBr

monobromosilylene

466

HOF

Hypofluorous acid

¹A^'

C_s

467

HOCl

hypochlorous acid

¹A^'

C_s

468

HOCl⁺

hypochlorous acid cation

469

HOBr

Hypobromous acid

¹A^'

C_s

470

F₂H⁺

Fluorine, protonated

¹A^'

C_s

471

ClFH⁺

Chlorine fluoride, F-protonated

472

FClH⁺

Chlorine fluoride, Cl-protonated

473

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

474

CH₂Br

bromomethyl radical

475

CH₂F

fluoromethyl radical

²A

C_s

476

CH₂F⁺

fluoromethyl cation

477

CH₂Cl⁺

chloromethyl cation

478

CH₂Cl

chloromethyl radical

²A^'

C_s

479

CH₂Cl

chloromethyl radical

²B₁

C_2v

480

NH₂Cl

chloramine

¹A^'

C_s

481

CH₃F⁺

methyl fluoride cation

482

CD₃F

methylfluoride-d3

¹A₁

C_3v

483

CH₃F

Methyl fluoride

¹A₁

C_3v

484

CH₃Cl

Methyl chloride

¹A₁

C_3v

485

CH₃Cl⁺

Methyl chloride cation

486

SiH₃F

monofluorosilane

¹A₁

C_3v

487

SiH₃Cl

chlorosilane

¹A₁

C₁

488

CH₃Br

methyl bromide

¹A₁

C_3v

489

GeH₃F

monofluorogermane

490

GeH₃Cl

monochlorogermane

491

SiH₃Br

bromosilane

¹A₁

C_3v

492

NH₃Cl⁺

protonated monochloroammonia

493

CH₃ClH⁺

methyl chloride, protonated

494

NH₄Cl

Ammonium chloride

495

LiNe⁺

Lithium Neon cation

496

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

497

Ar₂

Argon diatomic

¹S_g

D_∞h

498

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

499

Li₃

Lithium trimer

²B₂

C_2v

500

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

501

C₃

carbon trimer

¹Σ_g

D_∞h

502

C₃

carbon trimer

¹A₁

C_2v

503

SiC₂

Silicon dicarbide

504

C₃H₃

cyclopropenyl radical

²A^'

C_s

505

C₃H₄

cyclopropene

¹A₁

C_2v

506

CH₂CCH₂

allene

¹A₁

D_2d

507

CH₃CCH

propyne

¹A^'

C_3v

508

C₃H₅

Allyl radical

²A₂

C_2v

509

C₃H₅

Allyl radical

²A^"

C_s

510

C₃H₆

Cyclopropane

¹A₁^'

D_3h

511

CH₂CHCH₃

Propene

¹A^'

C_s

512

C₃H₇

n-Propyl radical

²A^"

C₁

513

C₃H₇⁺

cyclopropane, protonated

514

CH₃CHCH₃

Isopropyl radical

²A

C₂

515

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

516

C₃H₈

Propane

¹A₁

C_2v

517

Si₃H₈

trisilane

518

LiCN

lithium cyanide

¹Σ

C*V LiCN

519

LiCN

lithium cyanide

¹A^'

C_s

520

LiCN

lithium cyanide

¹Σ

C*V LiNC

521

NaCN

Sodium Cyanide

¹Σ

C_∞v

522

NaCN

Sodium Cyanide

¹A

C_s

523

NaCN

Sodium Cyanide

¹Σ

C_∞v

524

ZnCN

Zinc monocyanide

²Σ

C_∞v

525

ZnNC

Zinc isocyanide

²Σ

C_∞v

526

AlCN

Aluminum monocyanide

527

AlNC

Aluminum isocyanide

528

CNN

Diazocarbene

529

N₃

azide radical

²Π_g

D_∞h

530

N₃⁺

azide cation

³Σ_g

D_∞h

531

N₃⁺

azide cation

³Σ

C_∞v

532

HCCN

cyanomethylene

³A^"

C_s

533

HCCN

cyanomethylene

³Σ

C_∞v

534

HCCN

cyanomethylene

535

HN₃

hydrogen azide

¹A^'

C_s

536

HN₃⁺

Hydrazoic acid cation

537

HNCNH

diiminomethane

¹A

C₂

538

NH₂CN

cyanamide

¹A₁

C_2v

539

HNNNH⁺

1,2-Triazadienium

540

NH₂NN⁺

hydrazoic acid, protonated

541

CH₃CN

Acetonitrile

¹A₁

C_3v

542

CH₃CN^-

acetonitrile anion

²E

C_3v

543

CH₃CN^-

acetonitrile anion

²A^'

C_s

544

CHNCH₂

2H-Azirine

545

CHNHCH

1H-Azirine

546

H₂CCNH

Ethenimine

547

H₂CNCH

methyleneaminomethylene

548

HCCNH₂

Ethynamine

549

HCNCH₂⁺

2H-Azirine cation

550

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

551

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

552

NH₂CNH⁺

cyanamide, cn protonated

553

NH₃CN⁺

cyanamide, amine protonated

554

CH₂CHNH

vinylazine

²A^"

CS cis

555

CH₂CHNH

vinylazine

²A^"

CS trans

556

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

557

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

558

CH₃CH₂NH₂

Ethylamine

559

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

560

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

561

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

562

Li₂O

dilithium oxide

¹Σ_g

D_∞h

563

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

564

Li₂S

dilithium sulfide

¹A₁

C_2v

565

Na₂O

disodium monoxide

¹Σ_g

Linear

566

Na₂O

disodium monoxide

¹A₁

C_2v

567

Na₂S

Sodium sulfide

568

Na₂S

Sodium sulfide

569

LiO₂

Lithium dioxide

570

NaO₂

Sodium superoxide

571

CCO

Dicarbon monoxide

³Σ

C_∞v

572

CCO

Dicarbon monoxide

¹Π

C_∞v

573

NCO

isocyanato radical

²Π

C_∞v

574

N₂O

Nitrous oxide

¹Σ

C_∞v

575

N₂O^-

Nitrous oxide anion

²A^'

C_s

576

CO₂

Carbon dioxide

¹Σ_g

D_∞h

577

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

578

OCS

Carbonyl sulfide

¹Σ

C_∞v

579

CS₂

Carbon disulfide

¹Σ_g

D_∞h

580

CS₂^-

Carbon disulfide anion

²A₁

C_2v

581

TiO₂

Titanium dioxide

¹A₁

C_2v

582

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

583

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

584

OCSe

Carbonyl selenide

¹Σ

C_∞v

585

SCSe

Carbon sulfide selenide

586

CSe₂

Carbon diselenide

¹A₁

D_∞h

587

NO₂

Nitrogen dioxide

²A₁

C_2v

588

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

589

NSO

sulfinyl amidogen

590

SNO

Nitrogen oxide sulfide

591

O₃

Ozone

¹A₁

C_s

592

SO₂

Sulfur dioxide

¹A₁

C_2v

593

SSO

Disulfur monoxide

¹A^'

C_s

594

S₃

Sulfur trimer

¹A₁

C_2v

595

S₃

Sulfur trimer

596

S₃⁺

Sulfur trimer cation

²B₂

C_2v

597

SeO₂

Selenium dioxide

¹A₁

C_2v

598

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

599

HCCO

ketenyl radical

²Π

C_∞v

600

HCCO

ketenyl radical

²A^"

C_s

601

HCNO

fulminic acid

¹Σ

C_∞v

602

HCNO

fulminic acid

¹A^'

C_s

603

HNCS

Isothiocyanic acid

604

HSCN

thiocyanic acid

¹A^'

C_s

605

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

606

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

607

HOCO

Hydrocarboxyl radical

¹A^'

cis

608

HOCO

Hydrocarboxyl radical

¹A^'

trans

609

O₃H⁺

protonated ozone

¹A^'

C_s

610

O₃H⁺

protonated ozone

611

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

612

C₂H₂O

Oxirene

¹A₁

C_2v

613

CH₂CO

Ketene

¹A₁

C_2v

614

CH₂CS

Thioketene

615

Be(OH)₂

Beryllium hydroxide

616

Be(OH)₂

Beryllium hydroxide

617

NH₂NO

Nitrosamide

¹A

C₁

618

H₂COO

Dioxymethyl radical

²A^'

C_s

619

H₂COO⁺

dioxymethyl cation

²A^'

C_s

620

HCOOH

Formic acid

¹A^'

C_s

621

HCOOH

Formic acid

622

HSSSH

trisulfane

¹A^'

C_s

623

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

624

BH₃CO

Borane carbonyl

¹A₁

C_3v

625

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

626

CH₂COH⁺

ketene, protonated

627

CH₂NOH

formaldoxime

¹A^'

C_s

628

CH₃NO

nitrosomethane

¹A^'

C_s

629

CHONH₂

formamide

¹A^'

Planar

630

CHONH₂

formamide

¹A

Non-Planar

631

CNOH₃

1,2-oxaziridine

¹A

C₁

632

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

633

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

634

CHSNH₂

thioformamide

635

NHCHSH

Methanimidothioic acid

636

C₂H₄O

Ethylene oxide

¹A₁

C_2v

637

C₂H₄O⁺

ethylene oxide cation

638

CH₃CHO

Acetaldehyde

¹A^'

C_s

639

CH₃CHO⁺

acetaldehyde cation

640

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

641

C₂H₄S

Thiirane

¹A₁

C_2v

642

CH₂CHSH

Ethenethiol

643

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

644

NH₂CHOH⁺

Formamide, O-protonated

645

CH₃SSH

Hydrogen methyl disulfide

646

HSCH₂SH

Methanedithiol

647

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

648

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

649

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

650

NH₂CH₂OH

aminomethanol

651

CH₃CH₂OH

Ethanol

¹A^'

C_s

652

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

653

CH₃CH₂SH

ethanethiol

¹A^'

C_s

654

CH₃CH₂SH

ethanethiol

¹A

C₁

655

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

656

CH₃SCH₃⁺

dimethyl sulfide cation

657

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

658

CuF₂

Copper difluoride

²Π_g

D_∞h

659

CNF

iso cyanogen fluoride

¹Σ

C_∞v

660

BrCN

Cyanogen bromide

¹Σ

C_∞v

661

FBO

Boron monofluoride monoxide

662

BeBr₂

Beryllium bromide

663

CaBr₂

Calcium dibromide

664

FCO

Carbonyl fluoride

²A^'

C_s

665

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

666

ClCO

carbonyl monochloride

²A^'

C_s

667

BF₂

Boron difluoride radical

²A₁

C_2v

668

FNO

Nitrosyl fluoride

¹A^'

C_s

669

ClNO

Nitrosyl chloride

¹A^'

C_s

670

FNS

Thionitrosyl fluoride

¹A^'

C_s

671

FSN

Thiazyl fluoride

¹A^'

C_s

672

OPCl

Phosphorus oxychloride

673

CF₂

Difluoromethylene

¹A₁

D_∞h

674

CFCl

chlorofluoromethylene

¹A^'

C_s

675

SiF₂

Silicon difluoride

¹A₁

C_2v

676

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

677

GeCl₂

Germanium dichloride

¹A₁

C_2v

678

CBr₂

dibromomethylene

¹A₁

C_2v

679

CBr₂

dibromomethylene

³B₁

C_2v

680

FOO⁺

Fluorine dioxide cation

681

OClO

Chlorine dioxide

²B₁

D_∞h

682

OClO^-

Chlorine dioxide anion

¹A^'

C_s

683

ClSO

Sulfur chloride oxide

²A^"

C_s

684

BrOO

Bromine dioxide

685

OBrO

Bromine dioxide radical

²B₁

C_2v

686

PF₂

Phosphorus difluoride

687

PF₂⁺

Phosphorus difluoride cation

688

FClO

chlorosyl fluoride

¹A^'

C_s

689

ClOF

Chlorine hypofluorite

¹A^'

C_s

690

SF₂

sulfur difluoride

¹A₁

C_2v

691

SeF₂

Selenium difluoride

692

SeCl₂

Selenium Dichloride

693

SBr₂

Sulfur dibromide

694

SeBr₂

Selenium dibromide

695

Br₃^-

tribromide anion

696

SFCl

Sulfur chloride fluoride

697

HCCF

Fluoroacetylene

¹Σ

C_∞v

698

HCCCl

Chloroacetylene

¹Σ

C_∞v

699

HCCBr

bromoacetylene

¹Σ

C_∞v

700

HFCO⁺

formyl fluoride cation

²A^'

C_s

701

CHCl₂

dichloromethyl radical

²B₁

C_2v

702

CHCl₂

dichloromethyl radical

²A^'

C_s

703

CHF₂

difluoromethyl radical

²A

C_s

704

CHF₂⁺

difluoromethyl cation

705

CHFCl

Chlorofluoromethyl radical

706

CHFCl⁺

Chlorofluoromethyl cation

707

CHCl₂⁺

dichloromethyl cation

708

CHBr₂

dibromomethyl radical

709

NHF₂

difluoramine

710

NHCl₂

dichloroamine

711

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

712

SiH₂F₂

difluorosilane

713

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

714

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

715

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

716

CH₂Br₂

dibromomethane

¹A₁

C_2v

717

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

718

CH₃MgBr

Methyl Magnesium Bromide

719

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

720

CH₂FOH

fluoromethanol

721

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

722

CHClCH₃

1-chloroethyl radical

²A

C₁

723

C₂H₅Br

Ethyl bromide

¹A^'

C_s

724

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

725

C₄

Carbon tetramer

³Σ_g

D_∞h

726

C₄

Carbon tetramer

727

C₄H₂

Diacetylene

¹Σ_g

D_∞h

728

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

729

C₄H₄

Tetrahedrane

730

C₄H₆

1-Methylcyclopropene

¹A

C₁

731

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

732

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

733

C₄H₈

methylcyclopropane

¹A^'

C_s

734

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

735

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

736

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

737

Li₃N

trilithium nitride

¹A^'

D_3h

738

Li₃N

trilithium nitride

¹A₁

C_3v

739

C₂N₂

Cyanogen

¹Σ_g

D_∞h

740

As₄

Arsenic tetramer

¹A₁

T_d

741

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

742

H₂CNCN

cyanamide, methylene

743

HNCCNH

Ethenediimine

744

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

745

CH₃N₃

methyl azide

¹A^'

C_s

746

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

747

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

748

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

749

C₂H₅CN

ethyl cyanide

¹A^'

C_s

750

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

751

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

752

H₂NCHCHNH₂

diaminoethylene

753

CH₇N₃

triaminomethane

754

C₄H₈

cyclobutane

¹A₁

D_2d

755

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

756

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

757

N(SiH₃)₃

trisilylamine

758

(CH₃)₃NH⁺

protonated trimethyl amine

759

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

760

C₃O

Tricarbon monoxide

¹Σ

C_∞v

761

ONNO

NO dimer

¹A_g

trans C2H

762

ONNO

NO dimer

¹A₁

cis C2V

763

S₂N₂

Disulfur dinitride

¹A_G

D_2h

764

CS₃^--

Carbonotrithioate

765

NO₃^-

nitrate anion

¹A₁^'

D_3h

766

SO₃

Sulfur trioxide

¹A₁^'

D_3h

767

SO₃^--

Sulfate dianion

768

S₄

Sulfur tetramer

769

S₄

Sulfur tetramer

770

S₄

Sulfur tetramer

771

HNO₃

Nitric acid

¹A^'

C_s

772

NH₂NO₂

nitramide

¹A^'

C_s

773

C₃H₂O

Propadienal

774

C₃H₂O

Propadienal

775

C₂H₂O₂

Ethanedial

¹A_g

C_2h

776

H₂SO₃

Sulfurous acid

¹A^'

C_s

777

C₂H₃NO

Nitrosoethylene

778

CH₃NCO

methylisocyante

779

HOCH₂CN

cyanomethanol

780

CH₃NO₂

Methane, nitro-

¹A^'

C_s

781

NH₂COOH

Carbamic acid

¹A^'

C_s

782

NH₂COOH

Carbamic acid

¹A

C₁

783

H₃AlO₃

Aluminum hydroxide

784

CH₂CHCHO

Acrolein

¹A^'

C_s

785

CH₂CHCHO

Acrolein

786

NH₂CONH₂

Urea

¹A₁

C_2v

787

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

788

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

789

CH₃COCH₂

Acetonyl radical

²A^"

C_s

790

CH₂C(OH)NH₂

1-amino vinyl alchohol

791

CH₃C(OH)=NH

Ethaninidic acid

792

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

793

HCONHCH₃

N-methylformamide

¹A^'

CS cis

794

HCONHCH₃

N-methylformamide

¹A^'

CS trans

795

CH₃CSNH₂

Ethanethioamide

796

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

797

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

798

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

799

C₃H₅OH

Cyclopropanol

¹A

C₁

800

C₃H₆O

2-Propen-1-ol

¹A

C₁

801

C₃H₆O

Acetone enol

¹A^'

C_s

802

C₃H₆O

Oxetane

¹A₁

C_2v

803

C₃H₆O

Oxetane

¹A^'

C_s

804

CH₃CH₂CHO

Propanal

¹A^'

C_s

805

CH₃COCH₃

Acetone

¹A₁

C_2v

806

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

807

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

808

C₃H₇OH

1-Propanol

809

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

810

Li₂F₂

Lithium fluoride dimer

811

FNO₂

Nitryl fluoride

¹A₁

C_2v

812

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

813

ClONO

chlorine nitrite

¹A^'

CS cis

814

CF₂O

Carbonic difluoride

¹A₁

C_2v

815

CF₂O⁺

Carbonic difluoride cation

816

BF₃⁺

boron trifluoride cation

²B₂

C_2v

817

BF₃⁺

boron trifluoride cation

818

BClF₂

Chlorodifluoroborane

819

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

820

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

821

BCl₃⁺

Boron Trichloride cation

822

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

823

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

824

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

825

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

826

CF₂Cl

difluorochloromethyl radical

827

SiF₃

Silicon trifluoride radical

²A₁

C_3v

828

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

829

CFCl₂

dichlorofluoromethyl radical

830

CBr₃

tribromomethyl radical

831

ClO₂F

Chloryl fluoride

¹A^'

C_s

832

ClOOCl

Dichlorine dioxide

¹A

C₂

833

SSCl₂

Thiothionyl chloride

834

NF₃

Nitrogen trifluoride

¹A₁

C_3v

835

NCl₃

nitrogen trichloride

¹A₁

C_3v

836

AsCl₃

Arsenous trichloride

¹A₁

C_3v

837

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

838

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

839

ClF₃

Chlorine trifluoride

¹A₁

C_2v

840

HClO₃

Chloric Acid

¹A^'

C_s

841

HClO₃

Chloric Acid

¹A

C₁

842

CHF₃

Methane, trifluoro-

¹A₁

C_3v

843

SiHF₃

trifluorosilane

844

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

845

CHFClBr

fluorochlorobromomethane

¹A

C₁

846

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

847

CHBr₂F

dibromofluoromethane

848

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

849

AsF₃H⁺

Arsenic trifluoride, protonated

850

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

851

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

852

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

853

CHBrCHBr

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

854

CHBrCHBr

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

855

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

856

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

857

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

858

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

859

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

860

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

861

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

862

CH₂BrCH₂Cl

1-bromo-2-chloroethane

863

CH₂BrCH₂Cl

1-bromo-2-chloroethane

864

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

865

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

866

CH₂CHCH₂F

Allyl Fluoride

867

CH₂CHCH₂F

Allyl Fluoride

868

CH₃CHCHF

trans-1-Fluoro-1-propene

869

CH₂FCH₂OH

2-fluoroethanol

870

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

871

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

872

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

873

CH₂FCH₂CH₃

1-Fluoropropane

874

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

875

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

876

B₅H₉

pentaborane9

877

C₅H₄

pentatetraene

878

C₅H₆

Propellane

¹A₁

D_3h

879

C₅H₈

Bicyclo[1.1.1]pentane

880

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

881

CH₂N₄

1H-Tetrazole

¹A^'

C_s

882

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

883

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

884

C₄H₄N

pyrrolide radical

²A₂

C_2v

885

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

886

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

887

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

888

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

889

C₄H₅N

Pyrrole

¹A₁

C_2v

890

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

891

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

892

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

893

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

894

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

895

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

896

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

897

B₂O₃

diboron trioxide

898

B₂O₃

diboron trioxide

899

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

900

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

901

HSO₄^-

bisulfate anion

¹A^'

C_s

902

CHOOCHO

diformyl ether

903

C₃H₃NO

Isoxazole

¹A^'

C_s

904

C₃H₃NO

Oxazole

¹A^'

C_s

905

C₃H₃NS

Thiazole

906

C₄H₄O

Furan

¹A₁

C₂

907

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

908

C₄H₄Se

selenophene

909

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

910

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

911

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

912

CH₂CHSCHCH₂

Divinyl sulfide

913

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

914

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

915

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

916

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

917

C₄H₁₀O

1-Butanol

¹A^'

C_s

918

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

919

C₄H₁₀O

Methyl propyl ether

¹A

C₁

920

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

921

C₄H₉SH

1-Butanethiol

922

BrONO₂

Bromine nitrate

¹A^'

C_s

923

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

924

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

925

TiF₄

Titanium tetrafluoride

¹A₁

T_d

926

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

927

GeF₄

Germanium tetrafluoride

¹A₁

T_d

928

CCl₄

Carbon tetrachloride

¹A₁

T_d

929

CBrCl₂F

bromodichlorofluoromethane

930

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

931

CBr₂ClF

dibromochlorofluoromethane

932

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

933

CFBr₃

fluorotribromomethane

¹A₁

C_3v

934

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

935

CBr₄

Carbon tetrabromide

¹A₁

T_d

936

SiBr₄

Silicon tetrabromide

¹A₁

T_d

937

GeBr₄

Germanium tetrabromide

938

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

939

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

940

SeF₄

Selenium tetrafluoride

941

SCl₄

Sulfur tetrachloride

942

CH₂ClCCCl

1,3-dichloropropyne

943

CHCl₂CCH

3,3-dichloropropyne

944

CHCl₂CHO

dichloroacetaldehyde

945

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

946

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

947

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

948

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

949

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

950

CH₂FCH₂CH₂F

1,3-difluoropropane

951

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

952

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

953

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

954

C₂H₂N₂O

Furazan

955

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

956

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

957

C₆H₂

hexatriyne

¹Σ_g

D_∞h

958

C₆H₆

Prismane

959

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

960

C₆H₆

Benzene

¹A_1g

D_6h

961

C₆H₆

Benzvalene

¹A₁

C_2v

962

C₆H₆

Dewar Benzene

963

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

964

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

965

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

966

C₆H₈

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

¹A^'

C_2h

967

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

968

C₆H₁₀

3-Hexyne

¹A₁

C_2v

969

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

970

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

971

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

972

C₆H₁₂

hex-1-ene

¹A^'

C_s

973

N₃P₃

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

974

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

975

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

976

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

977

C₃H₂O₃

vinylene carbonate

978

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

979

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

980

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

981

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

982

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

983

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

984

C₅H₆O

2H-Pyran

985

C₅H₆O

Pentadienal

986

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

987

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

988

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

989

C₅H₈O

Cyclopentanone

¹A

C₂

990

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

991

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

992

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

993

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

994

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

995

C₄F₂

difluorobutadiyne

996

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

997

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

998

C₂ClF₃

Ethene, chlorotrifluoro-

999

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1000

CFClCClF

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

¹A_G

C_2h

1001

CFClCFCl

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

¹A₁

C_2v

1002

C₂Br₄

tetrabromoethene

1003

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1004

SiF₅^-

silicon pentafluoride anion

1005

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1006

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1007

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1008

CHFClCHClF

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

¹A_G

C_i

1009

CHFClCHFCl

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

¹A

C₂

1010

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1011

CHCl₂CHCl₂

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

1012

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1013

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1014

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1015

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1016

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1017

C₄H₈O₂

Butanoic acid

¹A

C₁

1018

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1019

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1020

CH(CN)₃

tricyanomethane

1021

HN=C=C(CN)₂

Dicyanoketenimine

1022

C₅H₄O₂

furfural

¹A^'

OCCO cis

1023

C₅H₄O₂

furfural

¹A^'

OCCO trans

1024

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1025

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1026

C₅H₈O₂

Acetylacetone

¹A

C₂

1027

C₇H₁₀

Norbornene

1028

C₆H₁₂O

Oxepane

1029

F₂CCCF₂

tetrafluoroallene

1030

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1031

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1032

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1033

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1034

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1035

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1036

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1037

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1038

C₈H₆

Calicene

¹A₁

C_2v

1039

C₈H₈

cubane

¹A_1G

O_h

1040

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1041

C₈H₁₆

cyclooctane

¹A₁

D_4d

1042

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1043

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1044

S₄N₄

Tetrasulfur tetranitride

1045

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1046

C₅H₉NO₂

Proline

¹A

C₁

1047

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1048

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1049

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1050

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1051

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1052

C₆H₄Cl₂

1,4-dichlorobenzene

1053

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1054

C₉H₂₀

Nonane

¹A₁

C_2v

1055

C(CN)₄

tetracyanomethane

¹A₁

T_d

1056

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1057

C₃F₆

hexafluoropropene

1058

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1059

C₈H₁₈O

1-Octanol

1060

C₁₀H₈

Azulene

¹A₁

C_2v

1061

C₁₀H₈

naphthalene

¹A_g

D_2h

1062

C₁₀H₁₀

bullvalene

1063

C₁₀H₂₂

Decane

¹A_G

C_2h

1064

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1065

C₁₂H₈

biphenylene

¹A_g

D_2h

1066

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1067

S₂F₁₀

disulphur decafluoride

1068

C₁₃H₁₀

Fluorene

1069

C₁₄H₁₄

Bibenzyl

¹A

C₂

1070

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1071

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1072

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1073

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1074

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K	Potassium atom	k
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH^-	lithium hydride anion	lih-
20	NaH	sodium hydride	nah
21	NaH^-	sodium hydride anion	nah-
22	KH	Potassium hydride	kh
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Be⁺	Beryllium atom cation	be+
27	Mg^-	Magnesium atom anion	mg-
28	Mg⁺	Magnesium atom cation	mg+
29	Ca	Calcium atom	ca
30	Ca^-	Calcium atom anion	ca-
31	Ca⁺	Calcium atom cation	ca+
32	Zn	Zinc atom	zn
33	Zn^-	Zinc atom anion	zn-
34	Zn⁺	Zinc atom cation	zn+
35	BeH^-	berylium monohydride anion	beh-
36	BeH⁺	beryllium monohydride cation	beh+
37	MgH^-	magnesium monohydride anion	mgh-
38	MgH⁺	magnesium monohydride cation	mgh+
39	CaH⁺	Calcium monohydride cation	cah+
40	ZnH	Zinc monohydride	znh
41	BeH₂	beryllium dihydride	beh2
42	CaH₂	Calcium Hydride	cah2
43	ZnH₂	Zinc hydride	znh2
44	B^-	Boron atom anion	b-
45	B⁺	Boron atom cation	b+
46	BH^-	boron monohydride anion	bh-
47	BH⁺	boron monohydride cation	bh+
48	AlH	aluminum monohydride	alh
49	AlH^-	aluminum monohydride anion	alh-
50	AlH⁺	aluminum monohydride cation	alh+
51	BH₂	boron dihydride	bh2
52	BH₂⁺	Boron dihydride cation	bh2+
53	AlH₂	aluminum dihydride	alh2
54	AlH₂^-	aluminum dihydride anion	alh2-
55	AlH₂⁺	aluminum dihydride cation	alh2+
56	BH₃	boron trihydride	bh3
57	BH₃^-	boron trihydride anion	bh3-
58	AlH₃⁺	aluminum trihydride cation	alh3+
59	GaH₃	Gallium trihydride	gah3
60	AlH₄^-	Aluminum tetrahydride anion	alh4-
61	C^-	Carbon atom anion	c-
62	C⁺	Carbon atom cation	c+
63	Si⁺	Silicon atom cation	si+
64	Ti	Titanium atom	ti
65	Ti^-	Titanium atom anion	ti-
66	Ti⁺	Titanium atom cation	ti+
67	Sn	Tin atom	sn
68	Sn⁺	Tin cation	sn+
69	CH^-	methylidyne anion	ch-
70	CH⁺	Methylidyne cation	ch+
71	SiH₂	silicon dihydride	sih2
72	SiH₂^-	silicon dihydride anion	sih2-
73	SiH₂⁺	silicon dihydride cation	sih2+
74	SiH₃^-	Silyl anion	sih3-
75	CD₄	methane-d4	cd4
76	CH₂D₂	methane-d2	ch2d2
77	CH₃D	methane-d	ch3d
78	CH₄⁺	Methane cation	ch4+
79	CHD₃	methane-d3	chd3
80	SiH₄⁺	Silane cation	sih4+
81	SnH₄	Stannane	snh4
82	N^-	Nitrogen atom anion	n-
83	N⁺	Nitrogen atom cation	n+
84	P^-	Phosphorus atom anion	p-
85	P⁺	Phosphorus atom cation	p+
86	Sb	Antimony atom	sb
87	NH	Imidogen	nh
88	NH^-	Imidogen anion	nh-
89	NH⁺	imidogen cation	nh+
90	PH^-	phosphorus monohydride anion	ph-
91	PH⁺	phosphorus monohydride cation	ph+
92	SbH	Antimony monohydride	sbh
93	ND₂	Amidogen-d2	nd2
94	NH₂^-	amino anion	nh2-
95	PH₂	Phosphino radical	ph2
96	PH₂^-	Phosphino anion	ph2-
97	PH₂⁺	Phosphino cation	ph2+
98	AsH₂	Arsenic dihydride	ash2
99	AsH₂⁺	Arsenic dihydride cation	ash2+
100	ND₃	Ammonia-d3	nd3
101	SbH₃	Stibine	sbh3
102	O^-	Oxygen atom anion	o-
103	O⁺	Oxygen atom cation	o+
104	Cr	Chromium atom	cr
105	Te	Tellurium atom	te
106	Te⁺	Tellurium atom cation	te+
107	DO	Hydroxyl-d	od
108	DS	Mercapto-d	ds
109	TeH	Telluryl radical	teh
110	D₂O	Deuterium oxide	d2o
111	D₂S	Hydrogen sulfide-d2	d2s
112	H₂Te	Hydrogen Telluride	h2te
113	Mn	Manganese atom	mn
114	I	Iodine atom	iodine
115	I^-	Iodine atom anion	iodine-
116	I⁺	Iodine atom cation	iodine+
117	DF	Hydrofluoric acid-d	df
118	DCl	Hydrochloric acid-d	dcl
119	HI	Hydrogen iodide	hi
120	HI⁺	Hydrogen iodide cation	hi+
121	H₂F⁺	dihydrogen fluoride cation	h2f+
122	H₂I⁺	Iodonium	h2i+
123	Ne^-	Neon atom anion	ne-
124	Ar	Argon atom	ar
125	Ar^-	Argon atom anion	ar-
126	Ar⁺	Argon atom cation	ar+
127	Fe	Iron atom	fe
128	Xe	Xenon atom	xe
129	NeH⁺	neon hydrogen cation	neh+
130	XeH⁺	Xenon, protonated	xeh+
131	Co	Cobalt atom	cobalt
132	Ni	Nickel atom	ni
133	Li₂	Lithium diatomic	li2
134	Li₂^-	lithium diatomic anion	li2-
135	NaLi^-	lithium sodium anion	lina-
136	NaLi⁺	lithium sodium cation	lina+
137	LiK	Lithium Potassium	lik
138	NaK	Sodium Potassium	nak
139	NaK⁺	Sodium Potassium diatomic cation	nak+
140	K₂	Potassium diatomic	k2
141	Cu₂	Copper diatomic	cu2
142	Be₂^-	Beryllium diatomic anion	be2-
143	Be₂⁺	Beryllium diatomic cation	be2+
144	Mg₂	Magnesium diatomic	mg2
145	Mg₂^-	magnesium diatomic anion	mg2-
146	Mg₂⁺	magnesium diatomic cation	mg2+
147	Ca₂	Calcium diatomic	ca2
148	B₂^-	Boron diatomic anion	b2-
149	Al₂	Aluminum diatomic	al2
150	Al₂^-	aluminum diatomic anion	al2-
151	Al₂⁺	aluminum diatomic cation	al2+
152	LiBH₄	Lithium borohydride	libh4
153	BC^-	boron monocarbide anion	bc-
154	BC⁺	boron monocarbide cation	bc+
155	C₂^-	carbon diatomic anion	c2-
156	SiC^-	silicon monocarbide anion	sic-
157	SiC⁺	silicon monocarbide cation	sic+
158	Si₂	Silicon diatomic	si2
159	Si₂^-	silcon diatomic anion	si2-
160	Si₂⁺	silcon diatomic cation	si2+
161	C₂H⁺	Ethynyl cation	c2h+
162	ZnCH₂	Zinc methylene	znch2
163	CCH₂	vinylidene	vinylidene
164	CuCH₃	monomethyl copper	cuch3
165	ZnCH₃	Zinc monomethyl	znch3
166	CH₃CH	methylmethylene	ch3ch
167	CH₂SiH₂	silaethylene	ch2sih2
168	C₂H₅⁺	Ethyl cation	c2h5+
169	CH₃SiH₃	methyl silane	ch3sih3
170	GeH₃CH₃	methyl germane	geh3ch3
171	C₂H₇⁺	Ethane, protonated	c2h7+
172	LiN⁺	Lithium Nitride cation	lin+
173	BeN^-	Beryllium mononitride anion	ben-
174	BN^-	boron nitride anion	bn-
175	AlN^-	aluminum mononitride anion	aln-
176	AlN⁺	aluminum mononitride cation	aln+
177	BN⁺	boron nitride cation	bn+
178	AlN	Aluminum nitride	aln
179	CN⁺	Cyano cation	cn+
180	CP	Carbon monophosphide	cp
181	CP^-	carbon monophosphide anion	cp-
182	CP⁺	carbon monophosphide cation	cp+
183	SiN	Silicon nitride	sin
184	SiN^-	silicon mononitride anion	sin-
185	SiN⁺	silicon mononitride cation	sin+
186	SiP^-	Silicon monophosphide anion	sip-
187	SiP⁺	Silicon monophosphide cation	sip+
188	TiN	Titanium mononitride	tin
189	PN^-	phosphorus nitride anion	pn-
190	PN⁺	phosphorus nitride cation	pn+
191	P₂^-	phosphorus diatomic anion	p2-
192	P₂⁺	phosphorus diatomic cation	p2+
193	AsN	Arsenic mononitride	asn
194	AsP	Arsenic monophosphide	asp
195	SbN	Antimony nitride	sbn
196	As₂	Arsenic diatomic	as2
197	HNB	hydrogen nitrogen boron	hnb
198	HNC	hydrogen isocyanide	hnc
199	HCN^-	Hydrogen cyanide anion	hcn-
200	HCP	Phosphaethyne	hcp
201	NNH	Dinitrogen monohydride	nnh
202	HPO	Hydrogen phosphorus oxide	hpo
203	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
204	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
205	H₂CN⁺	hydrocyanonium cation	h2cn+
206	HCNH⁺	N-protonated HCN	hcnh+
207	P₂H₄	Diphosphine	p2h4
208	CH₃PH₂	Methyl phosphine	ch3ph2
209	CH₃NH₃⁺	protonated methylamine	ch3nh3+
210	LiO^-	lithium oxide anion	lio-
211	LiO⁺	lithium oxide cation	lio+
212	NaO^-	sodium oxide anion	nao-
213	NaO⁺	sodium oxide cation	nao+
214	KO	Potassium monoxide	ko
215	KO⁺	Potassium monoxide cation	ko+
216	CuO	Copper Monoxide	cuo
217	BeO	beryllium oxide	beo
218	BeO^-	Beryllium monoxide anion	beo-
219	BeS	beryllium sulfide	bes
220	MgO	magnesium oxide	mgo
221	MgO^-	magnesium oxide anion	mgo-
222	MgO⁺	magnesium oxide cation	mgo+
223	MgS	magnesium sulfide	mgs
224	MgS^-	magnesium sulfide anion	mgs-
225	MgS⁺	magnesium sulfide cation	mgs+
226	ZnO	zinc monoxide	zno
227	ZnS	Zinc sulfide	zns
228	BeS^-	Beryllium monosulfide anion	bes-
229	BeS⁺	Beryllium monosulfide cation	bes+
230	BO^-	boron monoxide anion	bo-
231	AlO	Aluminum monoxide	alo
232	AlO^-	Aluminum monoxide anion	alo-
233	AlO⁺	aluminum monoxide cation	alo+
234	BS	boron sulfide	bs
235	BS^-	boron monosulfide anion	bs-
236	BS⁺	boron monosulfide cation	bs+
237	AlS	Aluminum sulfide	als
238	AlS^-	aluminum monosulfide anion	als-
239	AlS⁺	aluminum monosulfide cation	als+
240	BO⁺	boron monoxide cation	bo+
241	CS	carbon monosulfide	cs
242	CS^-	carbon monosulfide anion	cs-
243	CS⁺	carbon monosulfide cation	cs+
244	SiO^-	silicon monoxide anion	sio-
245	SiO⁺	silicon monoxide cation	sio+
246	SiS^-	silicon monosulfide anion	sis-
247	SiS⁺	silicon monosulfide cation	sis+
248	CSe^-	Carbon monoselenide anion	cse-
249	CSe⁺	Carbon monoselenide cation	cse+
250	NS⁺	nitrogen sulfide cation	ns+
251	PO^-	phosphorus monoxide anion	po-
252	PO⁺	phosphorus monoxide cation	po+
253	PS^-	phosphorus monosulfide anion	ps-
254	PS⁺	phosphorus monosulfide cation	ps+
255	AsO	Arsenic monoxide	aso
256	SO^-	sulfur monoxide anion	so-
257	S₂^-	sulfur diatomic anion	s2-
258	S₂⁺	sulfur diatomic cation	s2+
259	SeO^-	selenium monoxide anion	seo-
260	SeO⁺	selenium monoxide cation	seo+
261	SeS	Selenium monosulfide	ses
262	SeS^-	selenium monosulfide anion	ses-
263	SeS⁺	selenium monosulfide cation	ses+
264	TeO	Tellurium monoxide	teo
265	Se₂^-	selenium diatomic anion	se2-
266	Se₂⁺	selenium diatomic cation	se2+
267	Te₂	Tellurium diatomic	te2
268	NaOH	sodium hydroxide	naoh
269	KOH	Potassium hydroxide	koh
270	MgOH	magnesium hydroxide	mgoh
271	CaOH	Calcium monohydroxide	caoh
272	HCS	Thioformyl radical	hcs
273	HCS^-	Thioformyl anion	hcs-
274	HCS⁺	Thioformyl cation	hcs+
275	HNO^-	Nitrosyl hydride anion	hno-
276	HNS	Sulfur imide	hns
277	HO₂^-	Hydroperoxy anion	ho2-
278	HOCH	hydroxycarbene	hoch
279	CH₃O	Methoxy radical	ch3o
280	CH₃S	thiomethoxy	ch3s
281	NH₃O	Ammonia Oxide	nh3o
282	H₂POH	Phosphinous acid	h2poh
283	H₃PO	Phosphine oxide	h3po
284	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
285	CH₃SeH	Methane selenol	ch3seh
286	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
287	H₂ONH₃	Water Ammonia Dimer	h2onh3
288	LiCl^-	lithium chloride anion	licl-
289	LiCl⁺	lithium chloride cation	licl+
290	NaF^-	sodium fluoride anion	naf-
291	KF	Potassium Fluoride	kf
292	NaCl^-	sodium chloride anion	nacl-
293	NaCl⁺	sodium chloride cation	nacl+
294	KCl	Potassium Chloride	kcl
295	CuF	Copper monofluoride	cuf
296	LiBr^-	lithium bromide anion	libr-
297	LiBr⁺	lithium bromide cation	libr+
298	CuCl	Copper monochloride	cucl
299	NaBr	Sodium Bromide	nabr
300	NaBr^-	sodium bromide anion	nabr-
301	NaBr⁺	sodium bromide cation	nabr+
302	KBr	Potassium Bromide	kbr
303	LiI	Lithium Iodide	lii
304	NaI	Sodium Iodide	nai
305	KI	Potassium Iodide	ki
306	LiF^-	lithium fluoride anion	lif-
307	BeF	Beryllium monofluoride	bef
308	BeF^-	Beryllium monofluoride anion	bef-
309	BeF⁺	Beryllium monofluoride cation	bef+
310	BeCl	beryllium monochloride	becl
311	MgF	Magnesium monofluoride	mgf
312	MgF^-	magnesium fluoride anion	mgf-
313	CaF	Calcium monofluoride	caf
314	MgCl	magnesium monochloride	mgcl
315	MgCl^-	magnesium monochloride anion	mgcl-
316	MgCl⁺	magnesium monochloride cation	mgcl+
317	CaCl	calcium monochloride	cacl
318	ZnF^-	Zinc monofluoride anion	znf-
319	ZnF⁺	Zinc monofluoride cation	znf+
320	ZnCl	Zinc monochloride	zncl
321	BeCl^-	beryllium monochloride anion	becl-
322	BeCl⁺	beryllium monochloride cation	becl+
323	BF^-	Boron monofluoride anion	bf-
324	BF⁺	Boron monofluoride cation	bf+
325	AlF^-	Aluminum monofluoride anion	alf-
326	AlF⁺	Aluminum monofluoride cation	alf+
327	BCl	boron monochloride	bcl
328	BCl^-	boron monochloride anion	bcl-
329	BCl⁺	boron monochloride cation	bcl+
330	AlCl^-	aluminum monochloride anion	alcl-
331	AlCl⁺	aluminum monochloride cation	alcl+
332	BBr	Boron monobromide	bbr
333	AlI	Aluminum monoiodide	ali
334	CF^-	carbon monofluoride anion	cf-
335	CF⁺	carbon monofluoride cation	cf+
336	CCl	carbon monochloride	ccl
337	CCl^-	carbon monochloride anion	ccl-
338	CCl⁺	carbon monochloride cation	ccl+
339	SiCl^-	silicon monochloride anion	sicl-
340	SiCl⁺	silicon monochloride cation	sicl+
341	NF	nitrogen fluoride	nf
342	NF^-	nitrogen monofluorine anion	nf-
343	NF⁺	nitrogen monofluoirde cation	nf+
344	NCl^-	nitrogen monochloride anion	ncl-
345	NCl⁺	nitrogen monochloride cation	ncl+
346	PF	phosphorus monofluoride	pf
347	PF^-	phosphorus monofluoride anion	pf-
348	PF⁺	phosphorus monofluoride cation	pf+
349	PCl	phosphorus chloride	pcl
350	PCl^-	phosphorus monochloride anion	pcl-
351	PCl⁺	phosphorus monochloride cation	pcl+
352	SbF	Antimony monofluoride	sbf
353	SbCl	Antimony monochloride	sbcl
354	FO^-	flourine oxide anion	fo-
355	FO⁺	fluorine monoxide cation	fo+
356	ClO^-	chlorine monoxide anion	clo-
357	SF^-	sulfur monofluoride anion	sf-
358	SCl^-	sulfur monochloride anion	scl-
359	BrO^-	Bromine monoxide anion	bro-
360	IO	Iodine monoxide	io
361	ClF^-	clorine monofluoride anion	clf-
362	BrF^-	bromine fluoride anion	brf-
363	BrF⁺	bromine fluoride cation	brf+
364	BrCl^-	bromine chloride anion	brcl-
365	BrCl⁺	bromine chloride cation	brcl+
366	IF	Iodine monofluoride	if
367	ICl	Iodine monochloride	icl
368	IBr	Iodine monobromide	ibr
369	I₂	Iodine diatomic	i2
370	I₂⁺	Iodine diatomic cation	i2+
371	HCCl	Chloromethylene	hccl
372	CHBr	bromomethylene	chbr
373	DOCl	Hypochlorous acid-d	docl
374	HOI	Hypoiodous acid	hoi
375	FHF	Hydrogen difluoride	fhf
376	FHF^-	Hydrogen difluoride anion	fhf-
377	NH₂F	monofluoroamine	nh2f
378	H₂F₂	Hydrogen fluoride dimer	h2f2
379	CD₃Cl	methyl chloride d3	cd3cl
380	CH₃I	methyl iodide	ch3i
381	SiH₃I	Silyl Iodide	sih3i
382	Ne₂	Neon diatomic	ne2
383	C₃⁺	carbon trimer cation	c3+
384	C₃H₃	Propargyl radical	propargyl
385	C₃H₃^-	Propargyl anion	c3h3-
386	C₃H₃⁺	cyclopropenyl cation	cpr+
387	C₃H₃⁺	Propargyl cation	c3h3+
388	C₃H₅⁺	Allyl cation	allyl+
389	Zn(CH₃)₂	dimethyl zinc	dmz
390	SiH₂(CH₃)₂	dimethylsilane	dms
391	KCN	Potassium cyanide	kcn
392	CuCN	Copper cyanide	cucn
393	CN₂	3H-Diazirin-3-ylidene	cn2
394	N₃^-	azide anion	n3-
395	HCNN	diazomethyl radical	hcnn
396	CH₂N₂	diazirine	ch2n2
397	CH₂NN	diazomethane	ch2nn
398	CH₃CN⁺	Acetonitrile cation	ch3cn+
399	CH₃NC	methyl isocyanide	ch3nc
400	NHCHNH₂	aminomethanimine	cn2h4
401	C₂H₅N	Aziridine	c2h5n
402	CH₂CHNH₂	aminoethene	aminoethene
403	CH₂NCH₃	N-methylmethanimine	nmm
404	CH₃CHNH	ethanimine	ethanimine
405	NH₂BHNH₂	diaminoborane	nh2bhnh2
406	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
407	CH₃NHCH₃	Dimethylamine	ch3nhch3
408	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
409	CNO^-	fulminate	cno-
410	NCO^-	cyanate	nco-
411	SCN	thiocyanato radical	scn
412	SCN^-	thiocyanide anion	scn-
413	BO₂	Boron dioxide	bo2
414	BO₂^-	Boron dioxide anion	bo2-
415	BO₂⁺	Boron dioxide cation	bo2+
416	N₂O⁺	Nitrous oxide cation	n2o+
417	NNS	Nitrogen sulfide	nns
418	PPO	Phosphorus oxide phosphide	ppo
419	CO₂^-	Carbon dioxide anion	co2-
420	OCS⁺	Carbonyl sulfide cation	cos+
421	SiO₂	silicon dioxide	sio2
422	CS₂⁺	Carbon disulfide cation	cs2+
423	GeS₂	Germanium disulfide	ges2
424	SCTe	Carbon sulfide Telluride	scte
425	NO₂^-	Nitrogen dioxide anion	no2-
426	PO₂	Phosphorus dioxide	po2
427	PO₂^-	Phosphorus dioxide anion	po2-
428	PO₂⁺	Phosphorus dioxide cation	po2+
429	O₃^-	Ozone anion	o3-
430	O₃⁺	Ozone cation	o3+
431	SO₂^-	Sulfur dioxide anion	so2-
432	SO₂⁺	Sulfur dioxide cation	so2+
433	TeO₂	Tellurium Dioxide	teo2
434	CS₂H⁺	Carbon disulfide, protonated	cs2h+
435	HNCO	Isocyanic acid	hnco
436	HOCN	cyanic acid	hocn
437	HCO₂^-	formate anion	hco2-
438	HNNO	nitrosoazane	hnno
439	HOCO⁺	Hydrocarboxyl cation	hoco+
440	HNO₂	Nitrous acid	hno2
441	HNO₂⁺	nitrous acid cation	hno2+
442	CH₂CO⁺	Ketene cation	ch2co+
443	HCCOH	ethynol	hccoh
444	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
445	CH₂O₂	Dioxirane	diox
446	H₂O₃	Hydrogen trioxide	h2o3
447	NaOCH₃	Sodium methoxide	naoch3
448	CH₂CHO	Vinyloxy radical	ch2cho
449	CH₃CO	Acetyl radical	ch3co
450	CH₃CO^-	Acetyl anion	ch3co-
451	CH₃CO⁺	acetyl cation	ch3co+
452	CH₂OOH	CH2OOH radical	ch2ooh
453	CH₃OO	methylperoxy radical	ch3oo
454	CH₃OO^-	methylperoxy anion	ch3oo-
455	CH₃OO⁺	methylperoxy cation	ch3oo+
456	CH₂CHOH	ethenol	ch2choh
457	H₂CONH₂⁺	protonated formamide	h2conh2+
458	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
459	CH₂(OH)₂	methanediol	ch2o2h2
460	CH₃OOH	Methyl peroxide	ch3ooh
461	H₂OH₂CO	water formaldehyde dimer	h2oh2co
462	CH₃OHH₂O	methanol water dimer	ch3ohh2o
463	H₂OCH₃OH	water methanol dimer	h2och3oh
464	ZnF₂	Zinc difluoride	znf2
465	FCN	Cyanogen fluoride	fcn
466	ClCN	chlorocyanogen	clcn
467	ICN	Cyanogen iodide	icn
468	BeF₂	Beryllium fluoride	bef2
469	MgF₂	Magnesium fluoride	mgf2
470	BeCl₂	Beryllium chloride	becl2
471	MgCl₂	Magnesium dichloride	mgcl2
472	CaCl₂	Calcium Chloride	cacl2
473	ZnCl₂	Zinc dichloride	zncl2
474	CaF₂	Calcium difluoride	caf2
475	BrNO	Nitrosyl bromide	brno
476	INO	Nitrosyl iodide	ino
477	CF₂^-	Difluoromethylene anion	cf2-
478	CF₂⁺	Difluoromethylene cation	cf2+
479	CCl₂	dichloromethylene	ccl2
480	CCl₂^-	dichloromethylene anion	ccl2-
481	CCl₂⁺	dichloromethylene cation	ccl2+
482	SiCl₂	Dichlorosilylene	sicl2
483	GeF₂	Germanium difluoride	gef2
484	FOO	Dioxygen monofluoride radical	foo
485	ClOO	chloroperoxy radical	cloo
486	ClOO⁺	chloroperoxy cation	cloo+
487	OClO⁺	Chlorine dioxide cation	oclo+
488	ClS₂	Sulfur chloride	cls2
489	NF₂	Difluoroamino radical	nf2
490	NF₂⁺	Difluoroamino cation	nf2+
491	F₂O	Difluorine monoxide	f2o
492	SF₂⁺	sulfur difluoride cation	sf2+
493	Cl₂O	Dichlorine monoxide	cl2o
494	SCl₂	Sulfur dichloride	scl2
495	BrOCl	Bromine hypochlorite	brocl
496	BrOBr	Bromine oxide	brobr
497	F₃^-	trifluoride anion	f3-
498	Cl₃^-	trichloride anion	cl3-
499	I₃^-	triiodide	i3-
500	HCCF⁺	fluoroacetylene cation	hccf+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Li⁺

Lithium atom cation

li+

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 anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

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 cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

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+

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

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

100

ND₃

Ammonia-d3

nd3

101

SbH₃

Stibine

sbh3

102

O^-

Oxygen atom anion

103

O⁺

Oxygen atom cation

104

Chromium atom

105

Tellurium atom

106

Te⁺

Tellurium atom cation

te+

107

Hydroxyl-d

108

Mercapto-d

109

TeH

Telluryl radical

teh

110

D₂O

Deuterium oxide

d2o

111

D₂S

Hydrogen sulfide-d2

d2s

112

H₂Te

Hydrogen Telluride

h2te

113

Manganese atom

114

Iodine atom

iodine

115

I^-

Iodine atom anion

iodine-

116

I⁺

Iodine atom cation

iodine+

117

Hydrofluoric acid-d

118

DCl

Hydrochloric acid-d

dcl

119

Hydrogen iodide

120

HI⁺

Hydrogen iodide cation

hi+

121

H₂F⁺

dihydrogen fluoride cation

h2f+

122

H₂I⁺

Iodonium

h2i+

123

Ne^-

Neon atom anion

ne-

124

Argon atom

125

Ar^-

Argon atom anion

ar-

126

Ar⁺

Argon atom cation

ar+

127

Iron atom

128

Xenon atom

129

NeH⁺

neon hydrogen cation

neh+

130

XeH⁺

Xenon, protonated

xeh+

131

Cobalt atom

cobalt

132

Nickel atom

133

Li₂

Lithium diatomic

li2

134

Li₂^-

lithium diatomic anion

li2-

135

NaLi^-

lithium sodium anion

lina-

136

NaLi⁺

lithium sodium cation

lina+

137

LiK

Lithium Potassium

lik

138

NaK

Sodium Potassium

nak

139

NaK⁺

Sodium Potassium diatomic cation

nak+

140

K₂

Potassium diatomic

141

Cu₂

Copper diatomic

cu2

142

Be₂^-

Beryllium diatomic anion

be2-

143

Be₂⁺

Beryllium diatomic cation

be2+

144

Mg₂

Magnesium diatomic

mg2

145

Mg₂^-

magnesium diatomic anion

mg2-

146

Mg₂⁺

magnesium diatomic cation

mg2+

147

Ca₂

Calcium diatomic

ca2

148

B₂^-

Boron diatomic anion

b2-

149

Al₂

Aluminum diatomic

al2

150

Al₂^-

aluminum diatomic anion

al2-

151

Al₂⁺

aluminum diatomic cation

al2+

152

LiBH₄

Lithium borohydride

libh4

153

BC^-

boron monocarbide anion

bc-

154

BC⁺

boron monocarbide cation

bc+

155

C₂^-

carbon diatomic anion

c2-

156

SiC^-

silicon monocarbide anion

sic-

157

SiC⁺

silicon monocarbide cation

sic+

158

Si₂

Silicon diatomic

si2

159

Si₂^-

silcon diatomic anion

si2-

160

Si₂⁺

silcon diatomic cation

si2+

161

C₂H⁺

Ethynyl cation

c2h+

162

ZnCH₂

Zinc methylene

znch2

163

CCH₂

vinylidene

164

CuCH₃

monomethyl copper

cuch3

165

ZnCH₃

Zinc monomethyl

znch3

166

CH₃CH

methylmethylene

ch3ch

167

CH₂SiH₂

silaethylene

ch2sih2

168

C₂H₅⁺

Ethyl cation

c2h5+

169

CH₃SiH₃

methyl silane

ch3sih3

170

GeH₃CH₃

methyl germane

geh3ch3

171

C₂H₇⁺

Ethane, protonated

c2h7+

172

LiN⁺

Lithium Nitride cation

lin+

173

BeN^-

Beryllium mononitride anion

ben-

174

BN^-

boron nitride anion

bn-

175

AlN^-

aluminum mononitride anion

aln-

176

AlN⁺

aluminum mononitride cation

aln+

177

BN⁺

boron nitride cation

bn+

178

AlN

Aluminum nitride

aln

179

CN⁺

Cyano cation

cn+

180

Carbon monophosphide

181

CP^-

carbon monophosphide anion

cp-

182

CP⁺

carbon monophosphide cation

cp+

183

SiN

Silicon nitride

sin

184

SiN^-

silicon mononitride anion

sin-

185

SiN⁺

silicon mononitride cation

sin+

186

SiP^-

Silicon monophosphide anion

sip-

187

SiP⁺

Silicon monophosphide cation

sip+

188

TiN

Titanium mononitride

tin

189

PN^-

phosphorus nitride anion

pn-

190

PN⁺

phosphorus nitride cation

pn+

191

P₂^-

phosphorus diatomic anion

p2-

192

P₂⁺

phosphorus diatomic cation

p2+

193

AsN

Arsenic mononitride

asn

194

AsP

Arsenic monophosphide

asp

195

SbN

Antimony nitride

sbn

196

As₂

Arsenic diatomic

as2

197

HNB

hydrogen nitrogen boron

hnb

198

HNC

hydrogen isocyanide

hnc

199

HCN^-

Hydrogen cyanide anion

hcn-

200

HCP

Phosphaethyne

hcp

201

NNH

Dinitrogen monohydride

nnh

202

HPO

Hydrogen phosphorus oxide

hpo

203

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

204

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

205

H₂CN⁺

hydrocyanonium cation

h2cn+

206

HCNH⁺

N-protonated HCN

hcnh+

207

P₂H₄

Diphosphine

p2h4

208

CH₃PH₂

Methyl phosphine

ch3ph2

209

CH₃NH₃⁺

protonated methylamine

ch3nh3+

210

LiO^-

lithium oxide anion

lio-

211

LiO⁺

lithium oxide cation

lio+

212

NaO^-

sodium oxide anion

nao-

213

NaO⁺

sodium oxide cation

nao+

214

Potassium monoxide

215

KO⁺

Potassium monoxide cation

ko+

216

CuO

Copper Monoxide

cuo

217

BeO

beryllium oxide

beo

218

BeO^-

Beryllium monoxide anion

beo-

219

BeS

beryllium sulfide

bes

220

MgO

magnesium oxide

mgo

221

MgO^-

magnesium oxide anion

mgo-

222

MgO⁺

magnesium oxide cation

mgo+

223

MgS

magnesium sulfide

mgs

224

MgS^-

magnesium sulfide anion

mgs-

225

MgS⁺

magnesium sulfide cation

mgs+

226

ZnO

zinc monoxide

zno

227

ZnS

Zinc sulfide

zns

228

BeS^-

Beryllium monosulfide anion

bes-

229

BeS⁺

Beryllium monosulfide cation

bes+

230

BO^-

boron monoxide anion

bo-

231

AlO

Aluminum monoxide

alo

232

AlO^-

Aluminum monoxide anion

alo-

233

AlO⁺

aluminum monoxide cation

alo+

234

boron sulfide

235

BS^-

boron monosulfide anion

bs-

236

BS⁺

boron monosulfide cation

bs+

237

AlS

Aluminum sulfide

als

238

AlS^-

aluminum monosulfide anion

als-

239

AlS⁺

aluminum monosulfide cation

als+

240

BO⁺

boron monoxide cation

bo+

241

carbon monosulfide

242

CS^-

carbon monosulfide anion

cs-

243

CS⁺

carbon monosulfide cation

cs+

244

SiO^-

silicon monoxide anion

sio-

245

SiO⁺

silicon monoxide cation

sio+

246

SiS^-

silicon monosulfide anion

sis-

247

SiS⁺

silicon monosulfide cation

sis+

248

CSe^-

Carbon monoselenide anion

cse-

249

CSe⁺

Carbon monoselenide cation

cse+

250

NS⁺

nitrogen sulfide cation

ns+

251

PO^-

phosphorus monoxide anion

po-

252

PO⁺

phosphorus monoxide cation

po+

253

PS^-

phosphorus monosulfide anion

ps-

254

PS⁺

phosphorus monosulfide cation

ps+

255

AsO

Arsenic monoxide

aso

256

SO^-

sulfur monoxide anion

so-

257

S₂^-

sulfur diatomic anion

s2-

258

S₂⁺

sulfur diatomic cation

s2+

259

SeO^-

selenium monoxide anion

seo-

260

SeO⁺

selenium monoxide cation

seo+

261

SeS

Selenium monosulfide

ses

262

SeS^-

selenium monosulfide anion

ses-

263

SeS⁺

selenium monosulfide cation

ses+

264

TeO

Tellurium monoxide

teo

265

Se₂^-

selenium diatomic anion

se2-

266

Se₂⁺

selenium diatomic cation

se2+

267

Te₂

Tellurium diatomic

te2

268

NaOH

sodium hydroxide

naoh

269

KOH

Potassium hydroxide

koh

270

MgOH

magnesium hydroxide

mgoh

271

CaOH

Calcium monohydroxide

caoh

272

HCS

Thioformyl radical

hcs

273

HCS^-

Thioformyl anion

hcs-

274

HCS⁺

Thioformyl cation

hcs+

275

HNO^-

Nitrosyl hydride anion

hno-

276

HNS

Sulfur imide

hns

277

HO₂^-

Hydroperoxy anion

ho2-

278

HOCH

hydroxycarbene

hoch

279

CH₃O

Methoxy radical

ch3o

280

CH₃S

thiomethoxy

ch3s

281

NH₃O

Ammonia Oxide

nh3o

282

H₂POH

Phosphinous acid

h2poh

283

H₃PO

Phosphine oxide

h3po

284

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

285

CH₃SeH

Methane selenol

ch3seh

286

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

287

H₂ONH₃

Water Ammonia Dimer

h2onh3

288

LiCl^-

lithium chloride anion

licl-

289

LiCl⁺

lithium chloride cation

licl+

290

NaF^-

sodium fluoride anion

naf-

291

Potassium Fluoride

292

NaCl^-

sodium chloride anion

nacl-

293

NaCl⁺

sodium chloride cation

nacl+

294

KCl

Potassium Chloride

kcl

295

CuF

Copper monofluoride

cuf

296

LiBr^-

lithium bromide anion

libr-

297

LiBr⁺

lithium bromide cation

libr+

298

CuCl

Copper monochloride

cucl

299

NaBr

Sodium Bromide

nabr

300

NaBr^-

sodium bromide anion

nabr-

301

NaBr⁺

sodium bromide cation

nabr+

302

KBr

Potassium Bromide

kbr

303

LiI

Lithium Iodide

lii

304

NaI

Sodium Iodide

nai

305

Potassium Iodide

306

LiF^-

lithium fluoride anion

lif-

307

BeF

Beryllium monofluoride

bef

308

BeF^-

Beryllium monofluoride anion

bef-

309

BeF⁺

Beryllium monofluoride cation

bef+

310

BeCl

beryllium monochloride

becl

311

MgF

Magnesium monofluoride

mgf

312

MgF^-

magnesium fluoride anion

mgf-

313

CaF

Calcium monofluoride

caf

314

MgCl

magnesium monochloride

mgcl

315

MgCl^-

magnesium monochloride anion

mgcl-

316

MgCl⁺

magnesium monochloride cation

mgcl+

317

CaCl

calcium monochloride

cacl

318

ZnF^-

Zinc monofluoride anion

znf-

319

ZnF⁺

Zinc monofluoride cation

znf+

320

ZnCl

Zinc monochloride

zncl

321

BeCl^-

beryllium monochloride anion

becl-

322

BeCl⁺

beryllium monochloride cation

becl+

323

BF^-

Boron monofluoride anion

bf-

324

BF⁺

Boron monofluoride cation

bf+

325

AlF^-

Aluminum monofluoride anion

alf-

326

AlF⁺

Aluminum monofluoride cation

alf+

327

BCl

boron monochloride

bcl

328

BCl^-

boron monochloride anion

bcl-

329

BCl⁺

boron monochloride cation

bcl+

330

AlCl^-

aluminum monochloride anion

alcl-

331

AlCl⁺

aluminum monochloride cation

alcl+

332

BBr

Boron monobromide

bbr

333

AlI

Aluminum monoiodide

ali

334

CF^-

carbon monofluoride anion

cf-

335

CF⁺

carbon monofluoride cation

cf+

336

CCl

carbon monochloride

ccl

337

CCl^-

carbon monochloride anion

ccl-

338

CCl⁺

carbon monochloride cation

ccl+

339

SiCl^-

silicon monochloride anion

sicl-

340

SiCl⁺

silicon monochloride cation

sicl+

341

nitrogen fluoride

342

NF^-

nitrogen monofluorine anion

nf-

343

NF⁺

nitrogen monofluoirde cation

nf+

344

NCl^-

nitrogen monochloride anion

ncl-

345

NCl⁺

nitrogen monochloride cation

ncl+

346

phosphorus monofluoride

347

PF^-

phosphorus monofluoride anion

pf-

348

PF⁺

phosphorus monofluoride cation

pf+

349

PCl

phosphorus chloride

pcl

350

PCl^-

phosphorus monochloride anion

pcl-

351

PCl⁺

phosphorus monochloride cation

pcl+

352

SbF

Antimony monofluoride

sbf

353

SbCl

Antimony monochloride

sbcl

354

FO^-

flourine oxide anion

fo-

355

FO⁺

fluorine monoxide cation

fo+

356

ClO^-

chlorine monoxide anion

clo-

357

SF^-

sulfur monofluoride anion

sf-

358

SCl^-

sulfur monochloride anion

scl-

359

BrO^-

Bromine monoxide anion

bro-

360

Iodine monoxide

361

ClF^-

clorine monofluoride anion

clf-

362

BrF^-

bromine fluoride anion

brf-

363

BrF⁺

bromine fluoride cation

brf+

364

BrCl^-

bromine chloride anion

brcl-

365

BrCl⁺

bromine chloride cation

brcl+

366

Iodine monofluoride

367

ICl

Iodine monochloride

icl

368

IBr

Iodine monobromide

ibr

369

I₂

Iodine diatomic

370

I₂⁺

Iodine diatomic cation

i2+

371

HCCl

Chloromethylene

hccl

372

CHBr

bromomethylene

chbr

373

DOCl

Hypochlorous acid-d

docl

374

HOI

Hypoiodous acid

hoi

375

FHF

Hydrogen difluoride

fhf

376

FHF^-

Hydrogen difluoride anion

fhf-

377

NH₂F

monofluoroamine

nh2f

378

H₂F₂

Hydrogen fluoride dimer

h2f2

379

CD₃Cl

methyl chloride d3

cd3cl

380

CH₃I

methyl iodide

ch3i

381

SiH₃I

Silyl Iodide

sih3i

382

Ne₂

Neon diatomic

ne2

383

C₃⁺

carbon trimer cation

c3+

384

C₃H₃

Propargyl radical

propargyl

385

C₃H₃^-

Propargyl anion

c3h3-

386

C₃H₃⁺

cyclopropenyl cation

cpr+

387

C₃H₃⁺

Propargyl cation

c3h3+

388

C₃H₅⁺

Allyl cation

allyl+

389

Zn(CH₃)₂

dimethyl zinc

dmz

390

SiH₂(CH₃)₂

dimethylsilane

dms

391

KCN

Potassium cyanide

kcn

392

CuCN

Copper cyanide

cucn

393

CN₂

3H-Diazirin-3-ylidene

cn2

394

N₃^-

azide anion

n3-

395

HCNN

diazomethyl radical

hcnn

396

CH₂N₂

diazirine

ch2n2

397

CH₂NN

diazomethane

ch2nn

398

CH₃CN⁺

Acetonitrile cation

ch3cn+

399

CH₃NC

methyl isocyanide

ch3nc

400

NHCHNH₂

aminomethanimine

cn2h4

401

C₂H₅N

Aziridine

c2h5n

402

CH₂CHNH₂

aminoethene

403

CH₂NCH₃

N-methylmethanimine

nmm

404

CH₃CHNH

ethanimine

405

NH₂BHNH₂

diaminoborane

nh2bhnh2

406

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

407

CH₃NHCH₃

Dimethylamine

ch3nhch3

408

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

409

CNO^-

fulminate

cno-

410

NCO^-

cyanate

nco-

411

SCN

thiocyanato radical

scn

412

SCN^-

thiocyanide anion

scn-

413

BO₂

Boron dioxide

bo2

414

BO₂^-

Boron dioxide anion

bo2-

415

BO₂⁺

Boron dioxide cation

bo2+

416

N₂O⁺

Nitrous oxide cation

n2o+

417

NNS

Nitrogen sulfide

nns

418

PPO

Phosphorus oxide phosphide

ppo

419

CO₂^-

Carbon dioxide anion

co2-

420

OCS⁺

Carbonyl sulfide cation

cos+

421

SiO₂

silicon dioxide

sio2

422

CS₂⁺

Carbon disulfide cation

cs2+

423

GeS₂

Germanium disulfide

ges2

424

SCTe

Carbon sulfide Telluride

scte

425

NO₂^-

Nitrogen dioxide anion

no2-

426

PO₂

Phosphorus dioxide

po2

427

PO₂^-

Phosphorus dioxide anion

po2-

428

PO₂⁺

Phosphorus dioxide cation

po2+

429

O₃^-

Ozone anion

o3-

430

O₃⁺

Ozone cation

o3+

431

SO₂^-

Sulfur dioxide anion

so2-

432

SO₂⁺

Sulfur dioxide cation

so2+

433

TeO₂

Tellurium Dioxide

teo2

434

CS₂H⁺

Carbon disulfide, protonated

cs2h+

435

HNCO

Isocyanic acid

hnco

436

HOCN

cyanic acid

hocn

437

HCO₂^-

formate anion

hco2-

438

HNNO

nitrosoazane

hnno

439

HOCO⁺

Hydrocarboxyl cation

hoco+

440

HNO₂

Nitrous acid

hno2

441

HNO₂⁺

nitrous acid cation

hno2+

442

CH₂CO⁺

Ketene cation

ch2co+

443

HCCOH

ethynol

hccoh

444

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

445

CH₂O₂

Dioxirane

diox

446

H₂O₃

Hydrogen trioxide

h2o3

447

NaOCH₃

Sodium methoxide

naoch3

448

CH₂CHO

Vinyloxy radical

ch2cho

449

CH₃CO

Acetyl radical

ch3co

450

CH₃CO^-

Acetyl anion

ch3co-

451

CH₃CO⁺

acetyl cation

ch3co+

452

CH₂OOH

CH2OOH radical

ch2ooh

453

CH₃OO

methylperoxy radical

ch3oo

454

CH₃OO^-

methylperoxy anion

ch3oo-

455

CH₃OO⁺

methylperoxy cation

ch3oo+

456

CH₂CHOH

ethenol

ch2choh

457

H₂CONH₂⁺

protonated formamide

h2conh2+

458

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

459

CH₂(OH)₂

methanediol

ch2o2h2

460

CH₃OOH

Methyl peroxide

ch3ooh

461

H₂OH₂CO

water formaldehyde dimer

h2oh2co

462

CH₃OHH₂O

methanol water dimer

ch3ohh2o

463

H₂OCH₃OH

water methanol dimer

h2och3oh

464

ZnF₂

Zinc difluoride

znf2

465

FCN

Cyanogen fluoride

fcn

466

ClCN

chlorocyanogen

clcn

467

ICN

Cyanogen iodide

icn

468

BeF₂

Beryllium fluoride

bef2

469

MgF₂

Magnesium fluoride

mgf2

470

BeCl₂

Beryllium chloride

becl2

471

MgCl₂

Magnesium dichloride

mgcl2

472

CaCl₂

Calcium Chloride

cacl2

473

ZnCl₂

Zinc dichloride

zncl2

474

CaF₂

Calcium difluoride

caf2

475

BrNO

Nitrosyl bromide

brno

476

INO

Nitrosyl iodide

ino

477

CF₂^-

Difluoromethylene anion

cf2-

478

CF₂⁺

Difluoromethylene cation

cf2+

479

CCl₂

dichloromethylene

ccl2

480

CCl₂^-

dichloromethylene anion

ccl2-

481

CCl₂⁺

dichloromethylene cation

ccl2+

482

SiCl₂

Dichlorosilylene

sicl2

483

GeF₂

Germanium difluoride

gef2

484

FOO

Dioxygen monofluoride radical

foo

485

ClOO

chloroperoxy radical

cloo

486

ClOO⁺

chloroperoxy cation

cloo+

487

OClO⁺

Chlorine dioxide cation

oclo+

488

ClS₂

Sulfur chloride

cls2

489

NF₂

Difluoroamino radical

nf2

490

NF₂⁺

Difluoroamino cation

nf2+

491

F₂O

Difluorine monoxide

f2o

492

SF₂⁺

sulfur difluoride cation

sf2+

493

Cl₂O

Dichlorine monoxide

cl2o

494

SCl₂

Sulfur dichloride

scl2

495

BrOCl

Bromine hypochlorite

brocl

496

BrOBr

Bromine oxide

brobr

497

F₃^-

trifluoride anion

f3-

498

Cl₃^-

trichloride anion

cl3-

499

I₃^-

triiodide

i3-

500

HCCF⁺

fluoroacetylene cation

hccf+

501

HFCO

formyl fluoride

hfco

502

COHCl

Formyl chloride

cohcl

503

COHBr

Formyl bromide

cohbr

504

BHF₂

Difluoroborane

bhf2

505

BHCl₂

Borane, dichloro-

bhcl2

506

HOClO

Chlorous acid

hoclo

507

CH₂FCl

fluorochloromethane

ch2fcl

508

CH₂FI

fluoroiodomethane

ch2fi

509

CH₂ClI

chloroiodomethane

ch2cli

510

CH₂BrI

bromoiodomethane

ch2bri

511

CH₂I₂

Diiodomethane

ch2i2

512

CH₂CHF⁺

fluoroethene cation

ch2chf+

513

C₂H₃Cl

Ethene, chloro-

ch2chcl

514

C₂H₃Br

vinyl bromide

c2h3br

515

C₂H₃I

Vinyl iodide

c2h3i

516

CH₃OCl

methyl hypochlorite

ch3ocl

517

C₂H₅F

fluoroethane

c2h5f

518

CH₃CH₂Cl

Ethyl chloride

c2h5cl

519

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

520

C₂H₅I

Ethyl iodide

c2h5i

521

KrF₂

Krypton difluoride

krf2

522

XeF₂

Xenon difluoride

xef2

523

C₄⁺

Carbon tetramer cation

c4+

524

C₂H₃CCH

1-Buten-3-yne

c2h3cch

525

C₄H₄

cyclobutadiene

cbd

526

H₂CCCCH₂

Butatriene

h2cccch2

527

C₄H₆

Cyclobutene

c822355

528

C₄H₆

Methylenecyclopropane

c6142730

529

CH₂CCHCH₃

1,2-Butadiene

butad12

530

CH₂CHCHCH₂

1,3-Butadiene

c106990

531

CH₃CCCH₃

2-Butyne

c503173

532

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

533

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

534

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

535

B(CH₃)₃

trimethylborane

bme3

536

Al(CH₃)₃

trimethyl aluminum

tma

537

C(CH₃)₃

Tert-butyl radical

tbutyl

538

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

539

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

540

CH₃CH(CH₃)CH₃

Isobutane

isobutane

541

SiH(CH₃)₃

trimethylsilane

trimsi

542

C₂N₂⁺

Cyanogen cation

c2n2+

543

P₄

Phosphorus tetramer

544

HCCCN

Cyanoacetylene

hcccn

545

C₃H₃N

acrylonitrile

ch2chcn

546

CH₅N₃

Guanidine

guanidine

547

CH₆N₃⁺

guanidinium

ch6n3+

548

C₃H₇N

Cyclopropylamine

cpram

549

C₃H₇N

Azetidine

azet

550

C₂H₈N₂

Ethylenediamine

ethdiam

551

CH₃NHNHCH₃

dimethyl hydrazine

dmh

552

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

553

N(CH₃)₃

Trimethylamine

trimeam

554

As(CH₃)₃

trimethyl arsine

tmas

555

Li₂O₂

dilithium dioxide

li2o2

556

K₂O₂

dipotassium dioxide

k2o2

557

B₂O₂

Diboron dioxide

b2o2

558

CO₃^--

carbonate

co3--

559

NO₃

Nitrogen trioxide

no3

560

NO₃⁺

nitrogen trioxide cation

no3+

561

SO₃^-

Sulfur trioxide anion

so3-

562

SO₃⁺

Sulfur trioxide cation

so3+

563

SeO₃

selenium trioxide

seo3

564

TeO₃

Tellurium trioxide

teo3

565

HCO₃^-

bicarbonate anion

hco3-

566

C₂H₂CO

cyclopropenone

c2h2co

567

HCCCHO

2-propynal

hcccho

568

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

569

H₂CO₃

Carbonic acid

h2co3

570

H₂CS₃

thiocarbonic acid

h2cs3

571

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

572

CH₃COO^-

acetate anion

ch3coo-

573

CH₃ONO

Methyl nitrite

ch3ono

574

H₃BO₃

Boric acid

h3bo3

575

H₃CO₃⁺

carbonic acid, protonated

h3co3+

576

C₃H₄O

2-Propyn-1-ol

c107197

577

C₃H₄O

allenol

c9000071

578

C₃H₄O

Cyclopropanone

cpone

579

C₃H₄O

Methylketene

c6004440

580

NH₂CONH₂⁺

Urea cation

urea+

581

NH₂CSNH₂

Thiourea

thiourea

582

C₂H₄O₂

1,3-dioxetane

c2h4o2

583

CH₃COOH

Acetic acid

ch3cooh

584

CH₃OCHO

methyl formate

ch3ocho

585

CHOCH₂OH

hydroxy acetaldehyde

haa

586

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

587

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

588

HCOOHH₂O

Formic acid water dimer

hcoohh2o

589

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

590

CH₃CONH₂

Acetamide

acetamide

591

C₃H₆O

Propylene oxide

prox

592

C₃H₆S

Thietane

thietane

593

C₃H₆S

Thiirane, methyl-

methiirane

594

CH₃CSCH₃

Thioacetone

ch3csch3

595

C₂H₆O₂

1,2-Ethanediol

ethdiol

596

CH₃OOCH₃

dimethylperoxide

dmp

597

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

598

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

599

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

600

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

601

C₃H₇SH

1-Propanethiol

prsh

602

CH₃CHSHCH₃

2-Propanethiol

isoprsh

603

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

604

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

605

Na₂F₂

Sodium Fluoride Dimer

na2f2

606

Na₂Cl₂

Disodium dichloride

na2cl2

607

C₂F₂

difluoroacetylene

c2f2

608

C₂Cl₂

dichloroacetylene

c2cl2

609

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

610

ClNO₂

Nitryl chloride

clno2

611

BrONO

Bromine nitrite

brono

612

N₂F₂

(Z)-Difluorodiazene

n2f2_z

613

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

614

COFCl

Carbonic chloride fluoride

cofcl

615

CCl₂O

Phosgene

cl2co

616

Cl₂CS

Thiophosgene

cl2cs

617

COBr₂

Carbonic dibromide

cobr2

618

BF₃

Borane, trifluoro-

bf3

619

BF₃^-

Borane, trifluoro- anion

bf3-

620

AlF₃

Aluminum trifluoride

alf3

621

AlF₂Cl

Aluminum chloride difluoride

alclf2

622

AlFCl₂

Aluminum dichloride fluoride

alcl2f

623

AlCl₃

Aluminum trichloride

alcl3

624

BBr₃

Boron tribromide

bbr3

625

AlBr₃

Aluminum Bromide

albr3

626

ClO₃

Chlorine trioxide

clo3

627

ClO₃^-

chlorate anion

clo3-

628

BrO₃^-

Bromate anion

bro3-

629

CF₃

Trifluoromethyl radical

cf3

630

CCl₃

Trichloromethyl radical

ccl3

631

CCl₃^-

Trichloromethyl anion

ccl3-

632

CCl₃⁺

Trichloromethyl cation

ccl3+

633

SiCl₃

trichlorosilyl radical

sicl3

634

SiCl₃⁺

trichlorosilyl cation

sicl3+

635

FOOF

Perfluoroperoxide

foof

636

F₂SO

Thionyl Fluoride

f2so

637

FSSF

Difluorodisulfane

fssf

638

S₂F₂

Thio-thionyl fluoride

s2f2

639

SOCl₂

thionyl chloride

socl2

640

SeOCl₂

selenium oxychloride

seocl2

641

NF₃^-

Nitrogen trifluoride anion

nf3-

642

NF₃⁺

Nitrogen trifluoride cation

nf3+

643

PF₃

Phosphorus trifluoride

pf3

644

AsF₃

Arsenic trifluoride

asf3

645

PCl₃

Phosphorus trichloride

pcl3

646

SbF₃

Antimony Trifluoride

sbf3

647

SbCl₃

Antimony Trichloride

sbcl3

648

PBr₃

Phosphorus tribromide

pbr3

649

AsBr₃

Arsenic tribromide

asbr3

650

NI₃

Nitrogen triiodide

ni3

651

PI₃

Phosphorus triiodide

pi3

652

ClSSCl

Disulfur dichloride

s2cl2

653

BrF₃

Bromine trifluoride

brf3

654

IF₃

iodone trifluoride

if3

655

CHF₂Cl

difluorochloromethane

chf2cl

656

CHFCl₂

fluorodichloromethane

chfcl2

657

CDCl₃

trichloromethane-d

cdcl3

658

SiHCl₃

Trichlorosilane

sihcl3

659

CHF₂I

difluoroiodomethane

chf2i

660

CHFClI

fluorochloroiodomethane

chfcli

661

CHCl₂I

dichloroiodomethane

chcl2i

662

CHClBr₂

Methane, dibromochloro-

chclbr2

663

CHBr₃

bromoform

chbr3

664

CHI₃

Iodoform

chi3

665

C₂H₂F₂

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

c2h2f2e

666

C₂H₂F₂

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

c2h2f2z

667

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

668

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

669

CHClCHCl

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

chclchcle

670

CHClCHCl

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

chclchclz

671

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

672

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

673

CH₃COF

Acetyl fluoride

ch3cof

674

CH₃COCl

Acetyl Chloride

ch3cocl

675

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

676

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

677

CH₂CFCH₃

2-fluoropropene

2fpro

678

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

679

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

680

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

681

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

682

CH₃CH₂CH₂Br

n-propyl bromide

prbr

683

CH₃CHBrCH₃

i-propyl bromide

iprbr

684

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

685

C₅H₅

cyclopentadienyl radical

c5h5

686

C₅H₅^-

cylopentadienyl anion

c5h5-

687

C₅H₆

1,3-Cyclopentadiene

c542927

688

C₅H₆

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

c78808

689

C₅H₆

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

c2004695

690

C₅H₆

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

c1574409

691

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

692

C₅H₆

Cyclopropylacetylene

c6746947

693

C₅H₇

1,3-pentadienyl radical

pdyl

694

C₅H₇

cyclopentenyl radical

cpyl

695

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

696

C₅H₈

1,2-Pentadiene

c591957

697

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

698

C₅H₈

1,3-Pentadiene, (E)-

c2004708

699

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

700

C₅H₈

1,4-Pentadiene

c591935

701

C₅H₈

1-pentyne

a1pentyne

702

C₅H₈

2,3-Pentadiene

c591968

703

C₅H₈

Cyclobutane, methylene-

c1120565

704

C₅H₈

Cyclopentene

c142290

705

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

706

C₅H₁₀

1-Butene, 2-methyl-

c563462

707

C₅H₁₀

2-Butene, 2-methyl-

c513359

708

C₅H₁₀

2-Pentene, (E)-

c646048

709

C₅H₁₀

2-Pentene, (Z)-

c627203

710

C₅H₁₀

Cyclopentane

c287923

711

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

712

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

713

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

714

C₅H₁₂

Butane, 2-methyl-

buta2

715

C₅H₁₂

Pentane

pentane

716

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

717

Si(CH₃)₄

tetramethylsilane

tms

718

N₂O₃

Dinitrogen trioxide

n2o3

719

C₃H₂N₂

Malononitrile

c3h2n2

720

C₂H₃N₃

1H-1,2,4-Triazole

c288880

721

C₃H₄N₂

1H-Pyrazole

1hpyraz

722

C₄H₅N

(E)-2-Butenenitrile

c627269

723

C₄H₅N

(Z)-2-Butenenitrile

c1190767

724

C₄H₅N

2H-pyrrole

pyrrole2

725

C₄H₅N

3H-pyrrole

pyrrole3

726

C₄H₅N

Cyclopropanecarbonitrile

c5500210

727

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

728

C₃H₆N₂

3-Aminopropionitrile

c151188

729

C₅H₈

Bicyclo[2.1.0]pentane

c185944

730

C₅H₈

Spiropentane

c157404

731

C₄H₉N

Cyclobutylamine

cbam

732

C₄H₉N

Pyrrolidine

pyrrolidine

733

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

734

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

735

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

736

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

737

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

738

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

739

C₃O₂⁺

Carbon suboxide cation

c3o2+

740

CaCO₃

Calcium Carbonate

caco3

741

ONONO

Nitrosyl nitrite

onono

742

PO₄^---

phosphate

po4---

743

SO₄^--

sulfate

so4--

744

HOONO₂

peroxy nitric acid

hoono2

745

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

746

C₃H₂O₂

Propiolic acid

c3h2o2

747

CHOCOOH

oxo acetic acid

oaa

748

H₂SO₄

Sulfuric acid

h2so4

749

H₂SeO₄

Selenic acid

h2seo4

750

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

751

CH₃NO₃

Methyl nitrate

ch3no3

752

H₃PO₄

Phosphoric Acid

h3po4

753

C₄H₄O⁺

Furan cation

furan+

754

C₄H₄S

Thiophene

furans

755

C₃H₄O₂

β–Propiolactone

beta

756

C₃H₄O₂

2-Propenoic acid

propenoic2

757

C₃H₄O₂

Methyl glyoxal

megly

758

C₃H₄O₂

propanedial

759

C₃H₄O₂

propenalol

760

HOCHCCHOH

allenediol

aldiol

761

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

762

C₂H₄O₃

trioxolane124

triox

763

HOCH₂COOH

Hydroxyacetic acid

hac

764

CH₂CHCONH₂

Acrylamide

c79061

765

CH₅N₃S

Hydrazinecarbothioamide

c79196

766

H₂NCH₂COOH

Glycine

glycine

767

C₄H₆O

cis-2-butenal

butenal2c

768

C₄H₆O

Cyclobutanone

cbutone

769

C₄H₆O

Furan, 2,3-dihydro-

furan23h

770

C₄H₆O

Furan, 2,5-dihydro-

furan25h

771

CH₂CHOCHCH₂

Vinyl ether

vinylether

772

CHOCHCHCH₃

2-Butenal

butenal2

773

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

774

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

775

C₂H₆N₂O

Urea, methyl-

c598505

776

C₃H₆O₂

1,3-Dioxolane

dioxolane

777

CH₃COOCH₃

methyl acetate

aame

778

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

779

C₃H₇NO

dimethylformamide

dmf

780

C₃H₇NO

Propanamide

propanam

781

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

782

C₄H₈O

Cyclobutanol

c2919235

783

C₄H₈O

Furan, tetrahydro-

thf

784

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

785

CH₃COCH₂CH₃

2-Butanone

buta2one

786

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

787

CHOCH₂CH₂CH₃

Butanal

butanal

788

C₃H₈O₂

1,3-Propanediol

c504632

789

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

790

C₃H₈O₂

Methane, dimethoxy-

c109875

791

C₃H₈O₂

Propylene glycol

c57556

792

C₃H₈S₂

1,3-Propanedithiol

c109808

793

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

794

C₄H₁₀O

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

butanol2

795

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

796

C₄H₁₀O

Propane, 2-methoxy-

c598538

797

C₄H₁₀O⁺

1-Butanol cation

butanol1+

798

C₂H₅SC₂H₅

Diethyl sulfide

etset

799

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

800

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

801

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

802

FNO₃

Fluorine nitrate

fno3

803

ClONO₂

Chlorine nitrate

clono2

804

TiCl₄

Titanium tetrachloride

ticl4

805

ClO₄^-

perchlorate anion

clo4-

806

BF₄^-

tetrafluoroboron anion

bf4-

807

ClFO₃

Perchloryl fluoride

clfo3

808

SO₂F₂

Sulfuryl fluoride

so2f2

809

SO₂Cl₂

Sulfuryl chloride

so2cl2

810

F₃NO

Nitrogen trifluoride oxide

f3no

811

F₃PO

Phosphoryl fluoride

pf3o

812

Cl₃PO

Phosphoryl chloride

pcl3o

813

CF₄

Carbon tetrafluoride

cf4

814

SiF₄

Silicon tetrafluoride

sif4

815

CFCl₃

Trichloromonofluoromethane

cfcl3

816

CCl₄⁺

Carbon tetrachloride cation

ccl4+

817

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

818

SiCl₄

Silane, tetrachloro-

sicl4

819

CF₃I

trifluoroiodomethane

cf3i

820

CBrCl₃

Methane, bromotrichloro-

cbrcl3

821

GeCl₄

Germanium Tetrachloride

gecl4

822

CCl₃I

trichloroiodomethane

ccl3i

823

CFClBrI

fluorochlorobromoiodomethane

cfclbri

824

CF₂I₂

difluorodiiodomethane

cf2i2

825

CCl₂I₂

dichlorodiiodomethane

ccl2i2

826

CBr₃I

tribromoiododmethane

cbr3i

827

CI₄

tetraiodomethane

ci4

828

SiI₄

silicon tetraiodide

sii4

829

C₂HF₃

Trifluoroethylene

c2hf3

830

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

831

CHClCCl₂

Trichloroethylene

chclccl2

832

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

833

HClO₄

perchloric acid

hclo4

834

HSO₃F

Fluorosulfonic acid

hso3f

835

CF₃OH

trifluoromethanol

cf3oh

836

CHClCCHCl

1,3-dichloroallene

chclcchcl

837

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

838

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

839

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

840

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

841

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

842

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

843

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

844

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

845

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

846

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

847

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

848

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

849

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

850

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

851

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

852

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

853

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

854

CH₃CClCHCH₃

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

bute2cl2e

855

CH₃CClCHCH₃

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

bute2cl2z

856

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

857

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

858

C₄H₉F

1-fluorobutane

butaf1

859

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

860

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

861

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

862

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

863

XeF₄

Xenon tetrafluoride

xef4

864

C₆H₄

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

c6h4e

865

C₆H₄

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

c6h4z

866

C₆H₄

Benzyne

benzyne

867

C₆H₅

phenyl

868

C₆H₅^-

phenyl anion

phenyl-

869

C₆H₆

2,4-Hexadiyne

hexadiyne

870

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

871

C₆H₆⁺

Benzene cation

c6h6+

872

C₆H₈

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

c821078

873

C₆H₈

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

hexatri135

874

C₆H₈

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

hetr234c

875

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

876

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

877

C₆H₈

3-Methylenecyclopentene

c930267

878

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

879

C₆H₈

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

c30830207

880

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

881

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

882

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

883

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

884

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

885

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

886

C₆H₁₀

1-Hexyne

hexyne1

887

C₆H₁₀

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

hexdi24ee

888

C₆H₁₀

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

hexdi24ez

889

C₆H₁₀

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

hexdi24zz

890

C₆H₁₀

2-Hexyne

c764352

891

C₆H₁₀

cyclohexene

892

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

893

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

894

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

895

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

896

C₆H₁₂

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

dmcb12t

897

C₆H₁₂

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

dmcb13t

898

C₆H₁₂

(E)-2-Hexene

e2hexene

899

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

900

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

901

C₆H₁₂

(Z)-hex-2-ene

z2hexene

902

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

903

C₆H₁₂

3-methylenepentane

c760214

904

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

905

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

906

C₆H₁₂

Cyclohexane

cyclohexane

907

C₆H₁₂

Cyclopentane, methyl-

c96377

908

C₆H₁₂

Ethylcyclobutane

c4806615

909

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

910

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

911

C₆H₁₄

Hexane

hexane

912

C₆H₁₄

Pentane, 2-methyl-

penta2

913

C₆H₁₄

Pentane, 3-methyl-

penta3

914

C₄N₂

2-Butynedinitrile

c4n2

915

C₂H₂N₄

sym-tetrazine

ttz

916

C₃H₃N₃

1,3,5-Triazine

triazine135

917

CH₃N₅

5-Aminotetrazole

c4418615

918

C₄H₄N₂

1,3-Diazine

diazine13

919

C₄H₄N₂

Pyrazine

pyrazine

920

C₄H₄N₂

Pyridazine

pyridazine

921

C₄H₄N₂

Succinonitrile

c110612

922

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

923

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

924

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

925

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

926

C₅H₅N

E-2,4-pentadienenitrile

bdcn

927

C₅H₅N

Pyridine

pyridine

928

B₃N₃H₆

borazine

929

C₆H₆

Fulvene

fulvene

930

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

931

C₅H₇N

(E)-2-Pentenenitrile

c26294984

932

C₅H₇N

(E)-3-Pentenenitrile

c16529661

933

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

934

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

935

C₅H₇N

Cyclobutanecarbonitrile

c4426113

936

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

937

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

938

C₅H₉N

Pentanenitrile

c110598

939

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

940

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

941

C₅H₁₁N

Cyclopentanamine

cypentam

942

C₅H₁₁N

Piperidine

piper

943

C₄H₁₂N₂

1,2-Butanediamine

c4426486

944

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

945

Li₂CO₃

Lithium Carbonate

li2co3

946

Na₂CO₃

Sodium Carbonate

na2co3

947

C₂O₄^--

oxalate anion

c2o4

948

N₂O₄

Dinitrogen tetroxide

n2o4

949

C₂H₃NO₃

Oxamic acid

oxamic

950

C₄H₄O₂

2(5H)-Furanone

furanone

951

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

952

C₂H₄N₂O₂

Oxalamide

oxalamide

953

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

954

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

955

C₄H₅NO

3-Methylisoxazole

isox3m

956

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

957

C₄H₅NS

4-Methylthiazole

c693958

958

C₅H₆O

2-methylfuran

furan2m

959

C₅H₆O

3-Methylfuran

furan3m

960

C₅H₆S

Thiophene, 2-methyl-

c554143

961

C₅H₆S

Thiophene, 3-methyl-

c616444

962

C₄H₆O₂

2,3-Butanedione

c431038

963

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

964

C₄H₆O₂

Crotonic Acid

crot

965

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

966

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

967

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

968

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

969

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

970

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

971

C₄H₆OS

Vinyl sulfoxide

c1115157

972

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

973

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

974

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

975

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

976

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

977

C₄H₇NO

2-Pyrrolidinone

c616455

978

C₄H₇NO

Ethoxyacetonitrile

etoaccn

979

C₄H₇NO

Methacrylamide

c79390

980

C₄H₇NO

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

c1120645

981

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

982

C₃H₇ONO

Propyl nitrite

prono

983

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

984

CH₃CH(NH₂)COOH

Alanine

alanine

985

CH₃NHCH₂COOH

Sarcosine

sarcosine

986

NH₂CH₂CH₂COOH

β–alanine

betaalanine

987

NH₂COOC₂H₅

Urethane

urethane

988

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

989

C₅H₈O

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

c1487156

990

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

991

NH₂CONHC₂H₅

Urea, ethyl-

c625525

992

C₄H₈O₂

1,3-Dioxane

dioxan13

993

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

994

C₄H₈O₂

1,4-Dioxane

dioxan14

995

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

996

C₄H₈OS

s-Ethyl thioacetate

c625605

997

C₃H₈O₃

1,2,3-Propanetriol

glycerin

998

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

999

C₄H₉NO

Butanamide

c541355

1000

C₄H₉NO

Propanamide, 2-methyl-

c563837

1001

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1002

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1003

C₅H₁₀O

2-Pentanone

mpk

1004

C₅H₁₀O

Cyclopentanol

c96413

1005

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1006

C₅H₁₀O

Pentanal

pal

1007

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1008

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1009

C₅H₁₀S

Cyclopentanethiol

c1679078

1010

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1011

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1012

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1013

C₄H₁₀O₂

1,3-Butanediol

budiol13

1014

C₄H₁₀O₂

1,4-Butanediol

budiol14

1015

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1016

C₄H₁₀OS

Diethyl sulfoxide

c70291

1017

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1018

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1019

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1020

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1021

C₅H₁₂O

1-Pentanol

pentanol1

1022

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1023

C₅H₁₂O

2-Pentanol

peol2

1024

C₅H₁₂O

3-Pentanol

pentan3ol

1025

C₅H₁₂O

Butane, 1-methoxy-

meobu

1026

C₅H₁₂O

Propane, 1-ethoxy-

proet

1027

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1028

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1029

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1030

C₅H₁₂S

1-Pentanethiol

c110667

1031

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1032

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1033

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1034

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1035

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1036

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1037

C₅H₁₂S

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

c6163640

1038

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1039

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1040

B₂F₄

Diboron tetrafluoride

b2f4

1041

C₂F₄

Tetrafluoroethylene

c2f4

1042

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1043

C₂FCl₃

fluorotrichloroethene

c2fcl3

1044

C₂Cl₄

Tetrachloroethylene

c2cl4

1045

AsF₅

Arsenic pentafluoride

asf5

1046

PCl₅

Phosphorus pentachloride

pcl5

1047

SbCl₅

Antimony pentachloride

sbcl5

1048

BrF₅

bromine pentafluoride

brf5

1049

ClF₅

chlorinepentafluoride

clf5

1050

IF₅

pentafluoroiodine

if5

1051

CF₃CHO

trifluoroacetaldehyde

cf3cho

1052

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1053

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1054

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1055

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1056

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1057

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1058

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1059

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1060

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1061

C₄H₈Cl₂

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

c2211678

1062

C₄H₈Cl₂

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

c4028562

1063

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1064

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1065

C₆H₅CH₂

benzyl radical

benzyl

1066

C₆H₅CH₃

toluene

1067

C₇H₈

cycloheptatriene

cht

1068

C₇H₈

Norbornadiene

norbor

1069

C₇H₈

Quadricyclane

qucy

1070

C₇H₁₂

Norbornane

nor

1071

C₇H₁₄

cycloheptane

c7h14

1072

C₇H₁₆

2-methylhexane

2mhex

1073

C₇H₁₆

3-methylhexane

hex3m

1074

C₇H₁₆

heptane

1075

C₆H₇N

2-Methylpyridine

1076

C₆H₅NH₂

aniline

1077

C₆H₁₃N

2-Methylpiperidine

pip2m

1078

C₆H₁₃N

cyclohexanamine

cham

1079

C₆H₁₅N

triethylamine

tea

1080

N₂O₅

Dinitrogen pentoxide

n2o5

1081

C₄H₂O₃

Maleic Anhydride

malan

1082

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1083

C₆H₅O

phenoxy radical

phenoxy

1084

C₅H₅NO

2(1H)-Pyridinone

c72762006

1085

C₅H₅NO

2(3H)-Pyridinone

c9000048

1086

C₅H₅NO

2(5H)-Pyridinone

c9000037

1087

C₅H₅NO

2-Pyridinol

c109104

1088

C₅H₅NO

3(2H)-Pyridinone

c9000004

1089

C₅H₅NO

3(4H)-Pyridinone

c9000026

1090

C₅H₅NO

3(6H)-Pyridinone

c9000015

1091

C₅H₅NO

3-Pyridinol

c109002

1092

C₅H₅NO

4(1H)-Pryidinone

c9000060

1093

C₅H₅NO

4(3H)-Pryidinone

c9000059

1094

C₅H₅NO

4-Pyridinol

c626642

1095

C₆H₅OH

phenol

1096

C₆H₆O

2,4-Cyclohexadienone

c24599573

1097

C₆H₅SH

Benzenethiol

phsh

1098

C₄H₈O₂S

Sulfolane

sulfolane

1099

CH(C₂H₃)₃

trivinyl methane

tvm

1100

C₆H₁₀O

cyclohexanone

chexo

1101

C₆H₁₂O

hexanal

c6h12o

1102

C₃H₇OC₃H₇

di-n-propyl ether

propr

1103

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1104

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1105

CF₃CHCl₂

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

cf3chcl2

1106

CHCl₂CClF₂

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

chcl2cclf2

1107

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1108

C₆H₅F

Fluorobenzene

bzf

1109

C₆H₅Cl

chlorobenzene

bzcl

1110

C₆H₅Br

bromobenzene

bzbr

1111

C₆H₅CCH

phenylacetylene

phac

1112

C₈H₆

benzocyclobutadiene

bcbd

1113

C₈H₆

Pentalene

pentalene

1114

C₆H₅CHCH₂

Styrene

styrene

1115

C₈H₈

cyclooctatetraene

cot

1116

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1117

CH₃C₆H₄CH₃

meta-xylene

mxylene

1118

CH₃C₆H₄CH₃

paraxylene

pxylene

1119

C₈H₁₈

Octane

c8h18

1120

C₆H₅CN

phenyl cyanide

phcn

1121

C₄O₄^--

squarate dianion

c4o4--

1122

S₈

Octasulfur

1123

C₆H₄O₂

parabenzoquinone

pbq

1124

C₄H₄N₂O₂

Uracil

uracil

1125

C₆H₅OCH₃

Anisole

anisole

1126

C₆H₁₂O₂

Methyl pivalate

c598981

1127

C₆H₁₂O₂

Hexanoic acid

hexa

1128

C₄F₄

tetrafluorcyclobutadiene

c4f4

1129

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1130

CF₂ClCF₂Cl

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

cf2clcf2cl

1131

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1132

CF₂ClCFCl₂

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

cf2clcfcl2

1133

CF₃CCl₃

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

cf3ccl3

1134

C₂F₆

hexafluoroethane

c2f6

1135

IF₇

Iodine heptafluoride

if7

1136

C₆H₄F₂

metadifluorobenzene

mdfb

1137

C₆H₄F₂

orthodifluorobenzene

odfb

1138

C₉H₈

Indene

indene

1139

C₉H₈

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

snt

1140

C₉H₁₂

n-propyl benzene

prbz

1141

C₅H₄N₄

purine

1142

C₈H₇N

Indole

indole

1143

C₆H₅NO₂

Nitrobenzene

c6h5no2

1144

C₆H₅COOH

benzoic acid

benzo

1145

CH₃COC₆H₅

acetophenone

acph

1146

C₃Cl₃N₃

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

c3cl3n3

1147

C₁₀H₁₆

adamantane

1148

C₆N₄

Tetracyanoethylene

tcne

1149

C₄F₆

perfluorobutadiene

c4f6

1150

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1151

C₃F₈

perfluoropropane

c3f8

1152

Fe(CO)₅

Iron pentacarbonyl

ipc

1153

Fe(C₅H₅)₂

ferrocene

fecp2

1154

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1155

C₁₂H₈

Acenaphthylene

acenaph

1156

C₁₂H₁₀

biphenyl

1157

C₁₂H₁₀

Heptalene

heptalene

1158

C₆F₆

hexafluorobenzene

c6f6

1159

C₁₄H₁₀

Anthracene

anth

1160

C₁₄H₁₀

Phenanthrene

phenanthrene

1161

C₁₆H₁₀

Pyrene

pyrene

1162

C₁₈H₁₂

Tetracene

tetracene

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