CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	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	AlC	Aluminum carbide	⁴Σ	C_∞v
195	BSi	Boron silicide	⁴Σ	C_∞v
196	BSi	Boron silicide	²Σ	C_∞v
197	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
198	C₂	Carbon diatomic	³Σ_g^-
199	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
200	SiC	silicon monocarbide	³Σ	C_∞v
201	SiC	silicon monocarbide	¹Σ	C_∞v
202	GeC	Germanium monocarbide	¹Σ	C_∞v
203	SiGe	Silicon Germanium
204	C₂H	Ethynyl radical	²Σ	C_∞v
205	C₂H^-	Ethynyl anion	¹Σ	C_∞v
206	C₂H₂	Acetylene	¹Σ_g	D_∞h
207	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
208	C₂H₂⁺	acetylene cation
209	H₂CC^-	vinylidene anion
210	HCCH^-	acetylene anion
211	HCCH^-	acetylene anion
212	Si₂H₂	disilyne
213	Si₂H₂	disilyne
214	Si₂H₂	disilyne
215	Si₂H₂	disilyne
216	CH₃Li	methyl lithium	¹A₁	C_3v
217	CH₂BH	methyleneborane	¹A₁	C_2v
218	C₂H₃	vinyl	²A^'	C_s
219	C₂H₃^-	vinyl anion	¹A^'	C_s
220	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
221	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
222	C₂H₄	Ethylene	¹A_g	D_2h
223	C₂H₄^-	Ethylene anion	²A_g	C_2h
224	C₂H₄⁺	Ethylene cation	²B₃	D₂
225	Si₂H₄	Disilene
226	Si₂H₄	Disilene
227	Si₂H₄	Disilene
228	CH₃BH₂	methylborane	¹A^'	C_s
229	C₂H₅	Ethyl radical	²A^'	C_s
230	C₂H₅^-	Ethyl anion	¹A^'	C_s
231	C₂H₆	Ethane	¹A_1g	D_3d
232	C₂H₆⁺	ethane cation	²A_g	C_i
233	Si₂H₆	disilane	¹E_u	D_3d
234	LiN	Lithium Nitride	³Σ	C_∞v
235	LiP	Lithium monophosphide
236	LiP	Lithium monophosphide
237	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
238	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
239	MgN	Magnesium Nitride
240	MgN	Magnesium Nitride
241	BP	Boron monophosphide	³Π	C_∞v
242	BP	Boron monophosphide	¹Σ	C_∞v
243	AlP	Aluminum monophosphide	³Σ	C_∞v
244	AlP	Aluminum monophosphide	³Π	C_∞v
245	AlP	Aluminum monophosphide	¹Σ	C_∞v
246	GaP	Gallium monophosphide	³Σ	C_∞v
247	GaP	Gallium monophosphide	¹Σ	C_∞v
248	GaAs	Gallium arsenide	³Π
249	GaAs	Gallium arsenide	¹Σ
250	BN	boron nitride	³Π	C_∞v
251	BN	boron nitride	¹Σ	C_∞v
252	CN	Cyano radical	²Σ	C_∞v
253	CN^-	cyanide anion	¹Σ	C_∞v
254	SiP	Silicon monophosphide	²Π	C_∞v
255	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
256	N₂	Nitrogen diatomic
257	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
258	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
259	PN	Phosphorus mononitride	¹Σ	C_∞v
260	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
261	HCN	Hydrogen cyanide	¹Σ	C_∞v
262	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
263	HNC⁺	hydrogen isocyanide cation
264	HCP⁺	Phosphaethyne cation
265	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
266	LiNH₂	lithium amide
267	HBNH	Boranimine	¹Σ	C_∞v
268	H₂NN	Isodiazene
269	N₂H₂	(E)-diazene	¹A_g	C_2h
270	N₂H₂	(Z)-Diazene	¹A₁	C_2v
271	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
272	CH₂NH	Methanimine	¹A^'	C_s
273	CH₂NH⁺	Methanimine cation
274	CHNH₂	aminomethylene
275	CHNH₂⁺	Aminocarbene cation
276	CH₂PH	Phosphaethene	¹A^'	C_s
277	BH₂NH₂	Boranamine
278	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
279	N₂H₄	Hydrazine	¹A	C₂
280	N₂H₄⁺	hydrazine cation	²A_G	C_2h
281	CH₃NH₂	methyl amine	¹A^'	C_s
282	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
283	SiH₃NH₂	Silane, amino
284	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
285	BH₃PH₃	borane phosphine
286	BH₃NH₃	borane ammonia	¹A₁	C_3v
287	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
288	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
289	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
290	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
291	N₂H₇⁺	ammonia ammonium dimer
292	LiO	lithium oxide	²Σ	C_∞v
293	LiS	Lithium monosulfide	²Π	C_∞v
294	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
295	NaO	sodium monoxide	²Σ	C_∞v
296	NaS	Sodium sulfide	²Π	C_∞v
297	LiSe	Lithium monoselenide
298	BO	boron monoxide	²Σ	C_∞v
299	ScO	Scandium monoxide	²Σ	C_∞v
300	GaO	Gallium monoxide	²Σ	C_∞v
301	GaS	Gallium monosulfide
302	CO	Carbon monoxide	¹Σ	C_∞v
303	CO^-	carbon monoxide anion	²Π	C_∞v
304	CO⁺	carbon monoxide cation	²Σ	C_∞v
305	SiO	Silicon monoxide	¹Σ	C_∞v
306	SiS	silicon monosulfide	¹Σ	C_∞v
307	TiO	Titanium monoxide	³Δ	C_∞v
308	CSe	Carbon monoselenide	¹Σ	C_∞v
309	GeO	Germanium monoxide	¹Σ	C_∞v
310	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
311	GeS	Germanium monosulfide	¹Σ	C_∞v
312	SiSe	Silicon Monoselenide
313	SiSe⁺	Silicon Monoselenide cation
314	GeSe	Germanium monoselenide
315	NO	Nitric oxide	²Π	C_∞v
316	NO^-	nitric oxide anion	³Σ	C_∞v
317	NO⁺	nitric oxide cation	¹Σ	C_∞v
318	NS	Mononitrogen monosulfide	²Π	C_∞v
319	PO	Phosphorus monoxide	²Π	C_∞v
320	PS	phosphorus sulfide	²Σ	C_∞v
321	VO	Vanadium monoxide	⁴Σ^-
322	NSe	Nitrogen monoselenide	²Π	C_∞v
323	AsS	Arsenic monosulfide	²Π	C_∞v
324	PSe	Phosphorus monoselenide	²Π	C_∞v
325	AsSe	Arsenic monoselenide	²Π	C_∞v
326	O₂	Oxygen diatomic	³Σ_g	D_∞h
327	O₂^-	oxygen diatomic anion	²Π	D_∞h
328	O₂^--	dioxygen dianion
329	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
330	SO	Sulfur monoxide	³Σ	C_∞v
331	SO	Sulfur monoxide	¹Σ	C_∞v
332	SO⁺	sulfur monoxide cation	²Π	C_∞v
333	S₂	Sulfur diatomic	³Σ_g	D_∞h
334	SeO	Selenium monoxide	³Σ	C_∞v
335	Se₂	Selenium diatomic	³Σ_g	D_∞h
336	LiOH	lithium hydroxide	¹Σ	C_∞v
337	BeOH	beryllium monohydroxide	²A^'	C_s
338	BeOH	beryllium monohydroxide	²Σ	C_∞v
339	HBO	Boron hydride oxide	¹Σ	C_∞v
340	HBS	hydrogen boron sulfide	¹Σ	C_∞v
341	COH	Hydroxymethylidyne
342	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
343	HCO	Formyl radical	²A^'	C_s
344	HCO^-	formyl anion	¹A^'	C_s
345	HCO⁺	Formyl cation	¹Σ	C_∞v
346	HNO	Nitrosyl hydride	¹A^'	C_s
347	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
348	NOH	Hydroxyimidogen	³A^"	C_s
349	NOH⁺	O-protonated nitric oxide	²A^'	C_s
350	HO₂	Hydroperoxy radical	²A^"	C_s
351	HO₂⁺	Hydroperoxy cation	³A^"	C_s
352	HSO⁺	Sulfur Monoxide, S-protonated
353	SOH	Sulfur Hydroxide
354	SOH⁺	Sulfur Monoxide, protonated
355	H₂CO	Formaldehyde	¹A₁	C_2v
356	H₂CO^-	formaldehyde anion	²A^'	C_s
357	H₂CO^-	formaldehyde anion
358	H₂CO⁺	formaldehyde cation	²B₂	C_2v
359	H₂CS	Thioformaldehyde	¹A₁	C_2v
360	H₂CS^-	thioformaldehyde anion
361	H₂CS^-	thioformaldehyde anion
362	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
363	H₂CSe	Selenoformaldehyde
364	H₂NO	nitroxide	²B₁	C_2v
365	H₂NO	nitroxide	²A^'	C_s
366	H₂O₂	Hydrogen peroxide	¹A	C₂
367	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
368	H₂OO	water oxide
369	HOSH	hydrogen thioperoxide
370	H₂S₂	Disulfane	¹A	C₂
371	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
372	H₂Se₂	hydrogen diselenide
373	CH₂OH	Hydroxymethyl radical	²A	C₁
374	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
375	CH₃O^-	methoxy anion	¹A₁	C_3v
376	CH₃O⁺	Methoxy cation	³A₁	C_3v
377	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
378	NH₂OH	hydroxylamine	¹A^'	C_s
379	NH₂OH⁺	Hydroxylamine cation
380	NH₂SH	Thiohydroxylamine
381	NH₂SH	Thiohydroxylamine
382	NH₃S	sulfidoazane
383	CH₃OH	Methyl alcohol	¹A^'	C_s
384	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
385	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
386	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
387	CH₃SH	Methanethiol	¹A^'	C_s
388	CH₃SH⁺	Methanethiol cation	²A^"	C_s
389	SiH₃OH	silanol
390	NH₂OH₂⁺	protonated hydroxylamine
391	NH₃OH⁺	N-protonated hydroxylamine
392	H₂OH₂O	water dimer	¹A^'	C_s
393	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
394	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
395	LiF	lithium fluoride	¹Σ	C_∞v
396	LiCl	lithium chloride	¹Σ	C_∞v
397	NaF	sodium fluoride	¹Σ	C_∞v
398	NaF⁺	sodium fluoride cation	²Σ	C_∞v
399	NaCl	Sodium Chloride	¹Σ	C_∞v
400	LiBr	Lithium Bromide	¹Σ	C_∞v
401	LiF⁺	lithium fluoride cation	²Π	C_∞v
402	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
403	TiCl	Titanium Monochloride	⁴Σ	C_∞v
404	ZnF	Zinc monofluoride	²Σ	C_∞v
405	BF	Boron monofluoride	¹Σ	C_∞v
406	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
407	AlCl	Aluminum monochloride	¹Σ	C_∞v
408	ScF	Scandium monofluoride	¹Σ	C_∞v
409	GaF	Gallium monofluoride	¹Σ	C_∞v
410	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
411	AlBr	Aluminum monobromide
412	GaCl	Gallium monochloride	¹Σ_G	C_∞v
413	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
414	GaBr	Gallium monobromide
415	CF	Fluoromethylidyne	²Π	C_∞v
416	SiF	silicon monofluoride	²Π	C_∞v
417	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
418	SiCl	Clorosilylidyne	²Π	C_∞v
419	CBr	Carbon monobromide	²Π	C_∞v
420	GeF	Germanium monofluoride	²Π	C_∞v
421	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
422	GeCl	Germanium monochloride	²Π	C_∞v
423	GeCl⁺	Germanium monochloride cation
424	SiBr	Silicon monobromide	²Π	C_∞v
425	SiBr⁺	Silicon monobromide cation
426	NCl	nitrogen monochloride	³Σ	C_∞v
427	AsF	Arsenic monofluoride	³Σ	C_∞v
428	AsCl	Arsenic monochloride	³Σ	C_∞v
429	PBr	Phosphorus monobromide
430	FO	Oxygen monofluoride	²Π	C_∞v
431	ClO	Monochlorine monoxide	²Π	C_∞v
432	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
433	SF	Monosulfur monofluoride	²Π	C_∞v
434	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
435	SCl	sulfur monochloride	²Π	C_∞v
436	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
437	BrO	Bromine monoxide	²Π	C_∞v
438	BrO⁺	Bromine monoxide cation
439	SeF	Selenium monofluoride	²Π	C_∞v
440	SBr	Sulfur monobromide radical
441	SBr⁺	Sulfur monobromide cation
442	SeCl	Selenium monochloride	²Π	C_∞v
443	SeBr	Selenium monobromide
444	BrCl	Bromine monochloride	¹Σ	C_∞v
445	F₂	Fluorine diatomic	¹Σ_g	D_∞h
446	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
447	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
448	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
449	ClF⁺	clorine monofluoride cation	²Π	C_∞v
450	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
451	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
452	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
453	BrF	Bromine monofluoride	¹Σ	C_∞v
454	Br₂	Bromine diatomic	¹Σ_g	D_∞h
455	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
456	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
457	HCF	Fluoromethylene	¹A^'	C_s
458	HCF	Fluoromethylene	³A^"	C_s
459	HSiF	fluorosilylene
460	HSiCl	Chlorosilylene
461	HSiBr	monobromosilylene
462	HOF	Hypofluorous acid	¹A^'	C_s
463	HOCl	hypochlorous acid	¹A^'	C_s
464	HOCl⁺	hypochlorous acid cation
465	HOBr	Hypobromous acid	¹A^'	C_s
466	F₂H⁺	Fluorine, protonated	¹A^'	C_s
467	ClFH⁺	Chlorine fluoride, F-protonated
468	FClH⁺	Chlorine fluoride, Cl-protonated
469	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
470	CH₂Br	bromomethyl radical
471	CH₂F	fluoromethyl radical	²A	C_s
472	CH₂F⁺	fluoromethyl cation
473	CH₂Cl⁺	chloromethyl cation
474	CH₂Cl	chloromethyl radical	²A^'	C_s
475	CH₂Cl	chloromethyl radical	²B₁	C_2v
476	NH₂Cl	chloramine	¹A^'	C_s
477	CH₃F⁺	methyl fluoride cation
478	CD₃F	methylfluoride-d3	¹A₁	C_3v
479	CH₃F	Methyl fluoride	¹A₁	C_3v
480	CH₃Cl	Methyl chloride	¹A₁	C_3v
481	CH₃Cl⁺	Methyl chloride cation
482	SiH₃F	monofluorosilane	¹A₁	C_3v
483	SiH₃Cl	chlorosilane	¹A₁	C₁
484	CH₃Br	methyl bromide	¹A₁	C_3v
485	GeH₃F	monofluorogermane
486	GeH₃Cl	monochlorogermane
487	SiH₃Br	bromosilane	¹A₁	C_3v
488	NH₃Cl⁺	protonated monochloroammonia
489	CH₃ClH⁺	methyl chloride, protonated
490	NH₄Cl	Ammonium chloride
491	LiNe⁺	Lithium Neon cation
492	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
493	Ar₂	Argon diatomic	¹S_g	D_∞h
494	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
495	Li₃	Lithium trimer	²B₂	C_2v
496	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
497	C₃	carbon trimer	¹Σ_g	D_∞h
498	C₃	carbon trimer	¹A₁	C_2v
499	SiC₂	Silicon dicarbide
500	C₃H₃	cyclopropenyl radical	²A^'	C_s

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

AlC

Aluminum carbide

⁴Σ

C_∞v

195

BSi

Boron silicide

⁴Σ

C_∞v

196

BSi

Boron silicide

²Σ

C_∞v

197

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

198

C₂

Carbon diatomic

³Σ_g^-

199

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

200

SiC

silicon monocarbide

³Σ

C_∞v

201

SiC

silicon monocarbide

¹Σ

C_∞v

202

GeC

Germanium monocarbide

¹Σ

C_∞v

203

SiGe

Silicon Germanium

204

C₂H

Ethynyl radical

²Σ

C_∞v

205

C₂H^-

Ethynyl anion

¹Σ

C_∞v

206

C₂H₂

Acetylene

¹Σ_g

D_∞h

207

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

208

C₂H₂⁺

acetylene cation

209

H₂CC^-

vinylidene anion

210

HCCH^-

acetylene anion

211

HCCH^-

acetylene anion

212

Si₂H₂

disilyne

213

Si₂H₂

disilyne

214

Si₂H₂

disilyne

215

Si₂H₂

disilyne

216

CH₃Li

methyl lithium

¹A₁

C_3v

217

CH₂BH

methyleneborane

¹A₁

C_2v

218

C₂H₃

vinyl

²A^'

C_s

219

C₂H₃^-

vinyl anion

¹A^'

C_s

220

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

221

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

222

C₂H₄

Ethylene

¹A_g

D_2h

223

C₂H₄^-

Ethylene anion

²A_g

C_2h

224

C₂H₄⁺

Ethylene cation

²B₃

D₂

225

Si₂H₄

Disilene

226

Si₂H₄

Disilene

227

Si₂H₄

Disilene

228

CH₃BH₂

methylborane

¹A^'

C_s

229

C₂H₅

Ethyl radical

²A^'

C_s

230

C₂H₅^-

Ethyl anion

¹A^'

C_s

231

C₂H₆

Ethane

¹A_1g

D_3d

232

C₂H₆⁺

ethane cation

²A_g

C_i

233

Si₂H₆

disilane

¹E_u

D_3d

234

LiN

Lithium Nitride

³Σ

C_∞v

235

LiP

Lithium monophosphide

236

LiP

Lithium monophosphide

237

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

238

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

239

MgN

Magnesium Nitride

240

MgN

Magnesium Nitride

241

Boron monophosphide

³Π

C_∞v

242

Boron monophosphide

¹Σ

C_∞v

243

AlP

Aluminum monophosphide

³Σ

C_∞v

244

AlP

Aluminum monophosphide

³Π

C_∞v

245

AlP

Aluminum monophosphide

¹Σ

C_∞v

246

GaP

Gallium monophosphide

³Σ

C_∞v

247

GaP

Gallium monophosphide

¹Σ

C_∞v

248

GaAs

Gallium arsenide

³Π

249

GaAs

Gallium arsenide

¹Σ

250

boron nitride

³Π

C_∞v

251

boron nitride

¹Σ

C_∞v

252

Cyano radical

²Σ

C_∞v

253

CN^-

cyanide anion

¹Σ

C_∞v

254

SiP

Silicon monophosphide

²Π

C_∞v

255

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

256

N₂

Nitrogen diatomic

257

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

258

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

259

Phosphorus mononitride

¹Σ

C_∞v

260

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

261

HCN

Hydrogen cyanide

¹Σ

C_∞v

262

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

263

HNC⁺

hydrogen isocyanide cation

264

HCP⁺

Phosphaethyne cation

265

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

266

LiNH₂

lithium amide

267

HBNH

Boranimine

¹Σ

C_∞v

268

H₂NN

Isodiazene

269

N₂H₂

(E)-diazene

¹A_g

C_2h

270

N₂H₂

(Z)-Diazene

¹A₁

C_2v

271

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

272

CH₂NH

Methanimine

¹A^'

C_s

273

CH₂NH⁺

Methanimine cation

274

CHNH₂

aminomethylene

275

CHNH₂⁺

Aminocarbene cation

276

CH₂PH

Phosphaethene

¹A^'

C_s

277

BH₂NH₂

Boranamine

278

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

279

N₂H₄

Hydrazine

¹A

C₂

280

N₂H₄⁺

hydrazine cation

²A_G

C_2h

281

CH₃NH₂

methyl amine

¹A^'

C_s

282

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

283

SiH₃NH₂

Silane, amino

284

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

285

BH₃PH₃

borane phosphine

286

BH₃NH₃

borane ammonia

¹A₁

C_3v

287

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

288

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

289

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

290

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

291

N₂H₇⁺

ammonia ammonium dimer

292

LiO

lithium oxide

²Σ

C_∞v

293

LiS

Lithium monosulfide

²Π

C_∞v

294

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

295

NaO

sodium monoxide

²Σ

C_∞v

296

NaS

Sodium sulfide

²Π

C_∞v

297

LiSe

Lithium monoselenide

298

boron monoxide

²Σ

C_∞v

299

ScO

Scandium monoxide

²Σ

C_∞v

300

GaO

Gallium monoxide

²Σ

C_∞v

301

GaS

Gallium monosulfide

302

Carbon monoxide

¹Σ

C_∞v

303

CO^-

carbon monoxide anion

²Π

C_∞v

304

CO⁺

carbon monoxide cation

²Σ

C_∞v

305

SiO

Silicon monoxide

¹Σ

C_∞v

306

SiS

silicon monosulfide

¹Σ

C_∞v

307

TiO

Titanium monoxide

³Δ

C_∞v

308

CSe

Carbon monoselenide

¹Σ

C_∞v

309

GeO

Germanium monoxide

¹Σ

C_∞v

310

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

311

GeS

Germanium monosulfide

¹Σ

C_∞v

312

SiSe

Silicon Monoselenide

313

SiSe⁺

Silicon Monoselenide cation

314

GeSe

Germanium monoselenide

315

Nitric oxide

²Π

C_∞v

316

NO^-

nitric oxide anion

³Σ

C_∞v

317

NO⁺

nitric oxide cation

¹Σ

C_∞v

318

Mononitrogen monosulfide

²Π

C_∞v

319

Phosphorus monoxide

²Π

C_∞v

320

phosphorus sulfide

²Σ

C_∞v

321

Vanadium monoxide

⁴Σ^-

322

NSe

Nitrogen monoselenide

²Π

C_∞v

323

AsS

Arsenic monosulfide

²Π

C_∞v

324

PSe

Phosphorus monoselenide

²Π

C_∞v

325

AsSe

Arsenic monoselenide

²Π

C_∞v

326

O₂

Oxygen diatomic

³Σ_g

D_∞h

327

O₂^-

oxygen diatomic anion

²Π

D_∞h

328

O₂^--

dioxygen dianion

329

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

330

Sulfur monoxide

³Σ

C_∞v

331

Sulfur monoxide

¹Σ

C_∞v

332

SO⁺

sulfur monoxide cation

²Π

C_∞v

333

S₂

Sulfur diatomic

³Σ_g

D_∞h

334

SeO

Selenium monoxide

³Σ

C_∞v

335

Se₂

Selenium diatomic

³Σ_g

D_∞h

336

LiOH

lithium hydroxide

¹Σ

C_∞v

337

BeOH

beryllium monohydroxide

²A^'

C_s

338

BeOH

beryllium monohydroxide

²Σ

C_∞v

339

HBO

Boron hydride oxide

¹Σ

C_∞v

340

HBS

hydrogen boron sulfide

¹Σ

C_∞v

341

COH

Hydroxymethylidyne

342

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

343

HCO

Formyl radical

²A^'

C_s

344

HCO^-

formyl anion

¹A^'

C_s

345

HCO⁺

Formyl cation

¹Σ

C_∞v

346

HNO

Nitrosyl hydride

¹A^'

C_s

347

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

348

NOH

Hydroxyimidogen

³A^"

C_s

349

NOH⁺

O-protonated nitric oxide

²A^'

C_s

350

HO₂

Hydroperoxy radical

²A^"

C_s

351

HO₂⁺

Hydroperoxy cation

³A^"

C_s

352

HSO⁺

Sulfur Monoxide, S-protonated

353

SOH

Sulfur Hydroxide

354

SOH⁺

Sulfur Monoxide, protonated

355

H₂CO

Formaldehyde

¹A₁

C_2v

356

H₂CO^-

formaldehyde anion

²A^'

C_s

357

H₂CO^-

formaldehyde anion

358

H₂CO⁺

formaldehyde cation

²B₂

C_2v

359

H₂CS

Thioformaldehyde

¹A₁

C_2v

360

H₂CS^-

thioformaldehyde anion

361

H₂CS^-

thioformaldehyde anion

362

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

363

H₂CSe

Selenoformaldehyde

364

H₂NO

nitroxide

²B₁

C_2v

365

H₂NO

nitroxide

²A^'

C_s

366

H₂O₂

Hydrogen peroxide

¹A

C₂

367

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

368

H₂OO

water oxide

369

HOSH

hydrogen thioperoxide

370

H₂S₂

Disulfane

¹A

C₂

371

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

372

H₂Se₂

hydrogen diselenide

373

CH₂OH

Hydroxymethyl radical

²A

C₁

374

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

375

CH₃O^-

methoxy anion

¹A₁

C_3v

376

CH₃O⁺

Methoxy cation

³A₁

C_3v

377

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

378

NH₂OH

hydroxylamine

¹A^'

C_s

379

NH₂OH⁺

Hydroxylamine cation

380

NH₂SH

Thiohydroxylamine

381

NH₂SH

Thiohydroxylamine

382

NH₃S

sulfidoazane

383

CH₃OH

Methyl alcohol

¹A^'

C_s

384

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

385

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

386

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

387

CH₃SH

Methanethiol

¹A^'

C_s

388

CH₃SH⁺

Methanethiol cation

²A^"

C_s

389

SiH₃OH

silanol

390

NH₂OH₂⁺

protonated hydroxylamine

391

NH₃OH⁺

N-protonated hydroxylamine

392

H₂OH₂O

water dimer

¹A^'

C_s

393

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

394

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

395

LiF

lithium fluoride

¹Σ

C_∞v

396

LiCl

lithium chloride

¹Σ

C_∞v

397

NaF

sodium fluoride

¹Σ

C_∞v

398

NaF⁺

sodium fluoride cation

²Σ

C_∞v

399

NaCl

Sodium Chloride

¹Σ

C_∞v

400

LiBr

Lithium Bromide

¹Σ

C_∞v

401

LiF⁺

lithium fluoride cation

²Π

C_∞v

402

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

403

TiCl

Titanium Monochloride

⁴Σ

C_∞v

404

ZnF

Zinc monofluoride

²Σ

C_∞v

405

Boron monofluoride

¹Σ

C_∞v

406

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

407

AlCl

Aluminum monochloride

¹Σ

C_∞v

408

ScF

Scandium monofluoride

¹Σ

C_∞v

409

GaF

Gallium monofluoride

¹Σ

C_∞v

410

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

411

AlBr

Aluminum monobromide

412

GaCl

Gallium monochloride

¹Σ_G

C_∞v

413

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

414

GaBr

Gallium monobromide

415

Fluoromethylidyne

²Π

C_∞v

416

SiF

silicon monofluoride

²Π

C_∞v

417

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

418

SiCl

Clorosilylidyne

²Π

C_∞v

419

CBr

Carbon monobromide

²Π

C_∞v

420

GeF

Germanium monofluoride

²Π

C_∞v

421

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

422

GeCl

Germanium monochloride

²Π

C_∞v

423

GeCl⁺

Germanium monochloride cation

424

SiBr

Silicon monobromide

²Π

C_∞v

425

SiBr⁺

Silicon monobromide cation

426

NCl

nitrogen monochloride

³Σ

C_∞v

427

AsF

Arsenic monofluoride

³Σ

C_∞v

428

AsCl

Arsenic monochloride

³Σ

C_∞v

429

PBr

Phosphorus monobromide

430

Oxygen monofluoride

²Π

C_∞v

431

ClO

Monochlorine monoxide

²Π

C_∞v

432

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

433

Monosulfur monofluoride

²Π

C_∞v

434

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

435

SCl

sulfur monochloride

²Π

C_∞v

436

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

437

BrO

Bromine monoxide

²Π

C_∞v

438

BrO⁺

Bromine monoxide cation

439

SeF

Selenium monofluoride

²Π

C_∞v

440

SBr

Sulfur monobromide radical

441

SBr⁺

Sulfur monobromide cation

442

SeCl

Selenium monochloride

²Π

C_∞v

443

SeBr

Selenium monobromide

444

BrCl

Bromine monochloride

¹Σ

C_∞v

445

F₂

Fluorine diatomic

¹Σ_g

D_∞h

446

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

447

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

448

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

449

ClF⁺

clorine monofluoride cation

²Π

C_∞v

450

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

451

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

452

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

453

BrF

Bromine monofluoride

¹Σ

C_∞v

454

Br₂

Bromine diatomic

¹Σ_g

D_∞h

455

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

456

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

457

HCF

Fluoromethylene

¹A^'

C_s

458

HCF

Fluoromethylene

³A^"

C_s

459

HSiF

fluorosilylene

460

HSiCl

Chlorosilylene

461

HSiBr

monobromosilylene

462

HOF

Hypofluorous acid

¹A^'

C_s

463

HOCl

hypochlorous acid

¹A^'

C_s

464

HOCl⁺

hypochlorous acid cation

465

HOBr

Hypobromous acid

¹A^'

C_s

466

F₂H⁺

Fluorine, protonated

¹A^'

C_s

467

ClFH⁺

Chlorine fluoride, F-protonated

468

FClH⁺

Chlorine fluoride, Cl-protonated

469

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

470

CH₂Br

bromomethyl radical

471

CH₂F

fluoromethyl radical

²A

C_s

472

CH₂F⁺

fluoromethyl cation

473

CH₂Cl⁺

chloromethyl cation

474

CH₂Cl

chloromethyl radical

²A^'

C_s

475

CH₂Cl

chloromethyl radical

²B₁

C_2v

476

NH₂Cl

chloramine

¹A^'

C_s

477

CH₃F⁺

methyl fluoride cation

478

CD₃F

methylfluoride-d3

¹A₁

C_3v

479

CH₃F

Methyl fluoride

¹A₁

C_3v

480

CH₃Cl

Methyl chloride

¹A₁

C_3v

481

CH₃Cl⁺

Methyl chloride cation

482

SiH₃F

monofluorosilane

¹A₁

C_3v

483

SiH₃Cl

chlorosilane

¹A₁

C₁

484

CH₃Br

methyl bromide

¹A₁

C_3v

485

GeH₃F

monofluorogermane

486

GeH₃Cl

monochlorogermane

487

SiH₃Br

bromosilane

¹A₁

C_3v

488

NH₃Cl⁺

protonated monochloroammonia

489

CH₃ClH⁺

methyl chloride, protonated

490

NH₄Cl

Ammonium chloride

491

LiNe⁺

Lithium Neon cation

492

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

493

Ar₂

Argon diatomic

¹S_g

D_∞h

494

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

495

Li₃

Lithium trimer

²B₂

C_2v

496

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

497

C₃

carbon trimer

¹Σ_g

D_∞h

498

C₃

carbon trimer

¹A₁

C_2v

499

SiC₂

Silicon dicarbide

500

C₃H₃

cyclopropenyl radical

²A^'

C_s

501

C₃H₄

cyclopropene

¹A₁

C_2v

502

CH₂CCH₂

allene

¹A₁

D_2d

503

CH₃CCH

propyne

¹A^'

C_3v

504

C₃H₅

Allyl radical

²A₂

C_2v

505

C₃H₅

Allyl radical

²A^"

C_s

506

C₃H₆

Cyclopropane

¹A₁^'

D_3h

507

CH₂CHCH₃

Propene

¹A^'

C_s

508

C₃H₇

n-Propyl radical

²A^"

C₁

509

C₃H₇⁺

cyclopropane, protonated

510

CH₃CHCH₃

Isopropyl radical

²A

C₂

511

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

512

C₃H₈

Propane

¹A₁

C_2v

513

Si₃H₈

trisilane

514

LiCN

lithium cyanide

¹Σ

C*V LiCN

515

LiCN

lithium cyanide

¹A^'

C_s

516

LiCN

lithium cyanide

¹Σ

C*V LiNC

517

NaCN

Sodium Cyanide

¹Σ

C_∞v

518

NaCN

Sodium Cyanide

¹A

C_s

519

NaCN

Sodium Cyanide

¹Σ

C_∞v

520

ZnCN

Zinc monocyanide

²Σ

C_∞v

521

ZnNC

Zinc isocyanide

²Σ

C_∞v

522

AlCN

Aluminum monocyanide

523

AlNC

Aluminum isocyanide

524

CNN

Diazocarbene

525

N₃

azide radical

²Π_g

D_∞h

526

N₃⁺

azide cation

³Σ_g

D_∞h

527

N₃⁺

azide cation

³Σ

C_∞v

528

HCCN

cyanomethylene

³A^"

C_s

529

HCCN

cyanomethylene

³Σ

C_∞v

530

HCCN

cyanomethylene

531

HN₃

hydrogen azide

¹A^'

C_s

532

HN₃⁺

Hydrazoic acid cation

533

HNCNH

diiminomethane

¹A

C₂

534

NH₂CN

cyanamide

¹A₁

C_2v

535

HNNNH⁺

1,2-Triazadienium

536

NH₂NN⁺

hydrazoic acid, protonated

537

CH₃CN

Acetonitrile

¹A₁

C_3v

538

CH₃CN^-

acetonitrile anion

²E

C_3v

539

CH₃CN^-

acetonitrile anion

²A^'

C_s

540

CHNCH₂

2H-Azirine

541

CHNHCH

1H-Azirine

542

H₂CCNH

Ethenimine

543

H₂CNCH

methyleneaminomethylene

544

HCCNH₂

Ethynamine

545

HCNCH₂⁺

2H-Azirine cation

546

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

547

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

548

NH₂CNH⁺

cyanamide, cn protonated

549

NH₃CN⁺

cyanamide, amine protonated

550

CH₂CHNH

vinylazine

²A^"

CS cis

551

CH₂CHNH

vinylazine

²A^"

CS trans

552

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

553

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

554

CH₃CH₂NH₂

Ethylamine

555

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

556

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

557

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

558

Li₂O

dilithium oxide

¹Σ_g

D_∞h

559

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

560

Li₂S

dilithium sulfide

¹A₁

C_2v

561

Na₂O

disodium monoxide

¹Σ_g

Linear

562

Na₂O

disodium monoxide

¹A₁

C_2v

563

Na₂S

Sodium sulfide

564

Na₂S

Sodium sulfide

565

LiO₂

Lithium dioxide

566

NaO₂

Sodium superoxide

567

CCO

Dicarbon monoxide

³Σ

C_∞v

568

CCO

Dicarbon monoxide

¹Π

C_∞v

569

NCO

isocyanato radical

²Π

C_∞v

570

N₂O

Nitrous oxide

¹Σ

C_∞v

571

N₂O^-

Nitrous oxide anion

²A^'

C_s

572

CO₂

Carbon dioxide

¹Σ_g

D_∞h

573

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

574

OCS

Carbonyl sulfide

¹Σ

C_∞v

575

CS₂

Carbon disulfide

¹Σ_g

D_∞h

576

CS₂^-

Carbon disulfide anion

²A₁

C_2v

577

TiO₂

Titanium dioxide

¹A₁

C_2v

578

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

579

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

580

OCSe

Carbonyl selenide

¹Σ

C_∞v

581

SCSe

Carbon sulfide selenide

582

CSe₂

Carbon diselenide

¹A₁

D_∞h

583

NO₂

Nitrogen dioxide

²A₁

C_2v

584

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

585

NSO

sulfinyl amidogen

586

SNO

Nitrogen oxide sulfide

587

O₃

Ozone

¹A₁

C_s

588

SO₂

Sulfur dioxide

¹A₁

C_2v

589

SSO

Disulfur monoxide

¹A^'

C_s

590

S₃

Sulfur trimer

¹A₁

C_2v

591

S₃

Sulfur trimer

592

S₃⁺

Sulfur trimer cation

²B₂

C_2v

593

SeO₂

Selenium dioxide

¹A₁

C_2v

594

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

595

HCCO

ketenyl radical

²Π

C_∞v

596

HCCO

ketenyl radical

²A^"

C_s

597

HCNO

fulminic acid

¹Σ

C_∞v

598

HCNO

fulminic acid

¹A^'

C_s

599

HNCS

Isothiocyanic acid

600

HSCN

thiocyanic acid

¹A^'

C_s

601

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

602

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

603

HOCO

Hydrocarboxyl radical

¹A^'

cis

604

HOCO

Hydrocarboxyl radical

¹A^'

trans

605

O₃H⁺

protonated ozone

¹A^'

C_s

606

O₃H⁺

protonated ozone

607

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

608

C₂H₂O

Oxirene

¹A₁

C_2v

609

CH₂CO

Ketene

¹A₁

C_2v

610

CH₂CS

Thioketene

611

Be(OH)₂

Beryllium hydroxide

612

NH₂NO

Nitrosamide

¹A

C₁

613

H₂COO

Dioxymethyl radical

²A^'

C_s

614

H₂COO⁺

dioxymethyl cation

²A^'

C_s

615

HCOOH

Formic acid

¹A^'

C_s

616

HCOOH

Formic acid

617

HSSSH

trisulfane

¹A^'

C_s

618

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

619

BH₃CO

Borane carbonyl

¹A₁

C_3v

620

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

621

CH₂COH⁺

ketene, protonated

622

CH₂NOH

formaldoxime

¹A^'

C_s

623

CH₃NO

nitrosomethane

¹A^'

C_s

624

CHONH₂

formamide

¹A^'

Planar

625

CHONH₂

formamide

¹A

Non-Planar

626

CNOH₃

1,2-oxaziridine

¹A

C₁

627

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

628

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

629

CHSNH₂

thioformamide

630

NHCHSH

Methanimidothioic acid

631

C₂H₄O

Ethylene oxide

¹A₁

C_2v

632

C₂H₄O⁺

ethylene oxide cation

633

CH₃CHO

Acetaldehyde

¹A^'

C_s

634

CH₃CHO⁺

acetaldehyde cation

635

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

636

C₂H₄S

Thiirane

¹A₁

C_2v

637

CH₂CHSH

Ethenethiol

638

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

639

NH₂CHOH⁺

Formamide, O-protonated

640

CH₃SSH

Hydrogen methyl disulfide

641

HSCH₂SH

Methanedithiol

642

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

643

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

644

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

645

NH₂CH₂OH

aminomethanol

646

CH₃CH₂OH

Ethanol

¹A^'

C_s

647

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

648

CH₃CH₂SH

ethanethiol

¹A^'

C_s

649

CH₃CH₂SH

ethanethiol

¹A

C₁

650

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

651

CH₃SCH₃⁺

dimethyl sulfide cation

652

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

653

CuF₂

Copper difluoride

²Π_g

D_∞h

654

CNF

iso cyanogen fluoride

¹Σ

C_∞v

655

BrCN

Cyanogen bromide

¹Σ

C_∞v

656

FBO

Boron monofluoride monoxide

657

BeBr₂

Beryllium bromide

658

FCO

Carbonyl fluoride

²A^'

C_s

659

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

660

ClCO

carbonyl monochloride

²A^'

C_s

661

BF₂

Boron difluoride radical

²A₁

C_2v

662

FNO

Nitrosyl fluoride

¹A^'

C_s

663

ClNO

Nitrosyl chloride

¹A^'

C_s

664

FNS

Thionitrosyl fluoride

¹A^'

C_s

665

FSN

Thiazyl fluoride

¹A^'

C_s

666

OPCl

Phosphorus oxychloride

667

CF₂

Difluoromethylene

¹A₁

D_∞h

668

CFCl

chlorofluoromethylene

¹A^'

C_s

669

SiF₂

Silicon difluoride

¹A₁

C_2v

670

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

671

GeCl₂

Germanium dichloride

¹A₁

C_2v

672

CBr₂

dibromomethylene

¹A₁

C_2v

673

CBr₂

dibromomethylene

³B₁

C_2v

674

FOO⁺

Fluorine dioxide cation

675

OClO

Chlorine dioxide

²B₁

D_∞h

676

OClO^-

Chlorine dioxide anion

¹A^'

C_s

677

ClSO

Sulfur chloride oxide

²A^"

C_s

678

BrOO

Bromine dioxide

679

OBrO

Bromine dioxide radical

²B₁

C_2v

680

PF₂

Phosphorus difluoride

681

PF₂⁺

Phosphorus difluoride cation

682

FClO

chlorosyl fluoride

¹A^'

C_s

683

ClOF

Chlorine hypofluorite

¹A^'

C_s

684

SF₂

sulfur difluoride

¹A₁

C_2v

685

SeF₂

Selenium difluoride

686

SeCl₂

Selenium Dichloride

687

SBr₂

Sulfur dibromide

688

SeBr₂

Selenium dibromide

689

Br₃^-

tribromide anion

690

SFCl

Sulfur chloride fluoride

691

HCCF

Fluoroacetylene

¹Σ

C_∞v

692

HCCCl

Chloroacetylene

¹Σ

C_∞v

693

HCCBr

bromoacetylene

¹Σ

C_∞v

694

HFCO⁺

formyl fluoride cation

²A^'

C_s

695

CHCl₂

dichloromethyl radical

²B₁

C_2v

696

CHCl₂

dichloromethyl radical

²A^'

C_s

697

CHF₂

difluoromethyl radical

²A

C_s

698

CHF₂⁺

difluoromethyl cation

699

CHFCl

Chlorofluoromethyl radical

700

CHFCl⁺

Chlorofluoromethyl cation

701

CHCl₂⁺

dichloromethyl cation

702

CHBr₂

dibromomethyl radical

703

NHF₂

difluoramine

704

NHCl₂

dichloroamine

705

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

706

SiH₂F₂

difluorosilane

707

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

708

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

709

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

710

CH₂Br₂

dibromomethane

¹A₁

C_2v

711

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

712

CH₃MgBr

Methyl Magnesium Bromide

713

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

714

CH₂FOH

fluoromethanol

715

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

716

CHClCH₃

1-chloroethyl radical

²A

C₁

717

C₂H₅Br

Ethyl bromide

¹A^'

C_s

718

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

719

C₄

Carbon tetramer

³Σ_g

D_∞h

720

C₄

Carbon tetramer

721

C₄H₂

Diacetylene

¹Σ_g

D_∞h

722

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

723

C₄H₄

Tetrahedrane

724

C₄H₆

1-Methylcyclopropene

¹A

C₁

725

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

726

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

727

C₄H₈

methylcyclopropane

¹A^'

C_s

728

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

729

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

730

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

731

Li₃N

trilithium nitride

¹A^'

D_3h

732

Li₃N

trilithium nitride

¹A₁

C_3v

733

C₂N₂

Cyanogen

¹Σ_g

D_∞h

734

As₄

Arsenic tetramer

¹A₁

T_d

735

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

736

H₂CNCN

cyanamide, methylene

737

HNCCNH

Ethenediimine

738

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

739

CH₃N₃

methyl azide

¹A^'

C_s

740

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

741

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

742

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

743

C₂H₅CN

ethyl cyanide

¹A^'

C_s

744

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

745

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

746

H₂NCHCHNH₂

diaminoethylene

747

CH₇N₃

triaminomethane

748

C₄H₈

cyclobutane

¹A₁

D_2d

749

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

750

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

751

N(SiH₃)₃

trisilylamine

752

(CH₃)₃NH⁺

protonated trimethyl amine

753

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

754

C₃O

Tricarbon monoxide

¹Σ

C_∞v

755

ONNO

NO dimer

¹A_g

trans C2H

756

ONNO

NO dimer

¹A₁

cis C2V

757

S₂N₂

Disulfur dinitride

¹A_G

D_2h

758

CS₃^--

Carbonotrithioate

759

NO₃^-

nitrate anion

¹A₁^'

D_3h

760

SO₃

Sulfur trioxide

¹A₁^'

D_3h

761

SO₃^--

Sulfate dianion

762

S₄

Sulfur tetramer

763

S₄

Sulfur tetramer

764

S₄

Sulfur tetramer

765

HNO₃

Nitric acid

¹A^'

C_s

766

NH₂NO₂

nitramide

¹A^'

C_s

767

C₃H₂O

Propadienal

768

C₃H₂O

Propadienal

769

C₂H₂O₂

Ethanedial

¹A_g

C_2h

770

H₂SO₃

Sulfurous acid

¹A^'

C_s

771

C₂H₃NO

Nitrosoethylene

772

CH₃NCO

methylisocyante

773

HOCH₂CN

cyanomethanol

774

CH₃NO₂

Methane, nitro-

¹A^'

C_s

775

NH₂COOH

Carbamic acid

¹A^'

C_s

776

NH₂COOH

Carbamic acid

¹A

C₁

777

H₃AlO₃

Aluminum hydroxide

778

CH₂CHCHO

Acrolein

¹A^'

C_s

779

CH₂CHCHO

Acrolein

780

NH₂CONH₂

Urea

¹A₁

C_2v

781

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

782

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

783

CH₃COCH₂

Acetonyl radical

²A^"

C_s

784

CH₂C(OH)NH₂

1-amino vinyl alchohol

785

CH₃C(OH)=NH

Ethaninidic acid

786

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

787

HCONHCH₃

N-methylformamide

¹A^'

CS cis

788

HCONHCH₃

N-methylformamide

¹A^'

CS trans

789

CH₃CSNH₂

Ethanethioamide

790

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

791

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

792

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

793

C₃H₅OH

Cyclopropanol

¹A

C₁

794

C₃H₆O

2-Propen-1-ol

¹A

C₁

795

C₃H₆O

Acetone enol

¹A^'

C_s

796

C₃H₆O

Oxetane

¹A₁

C_2v

797

C₃H₆O

Oxetane

¹A^'

C_s

798

CH₃CH₂CHO

Propanal

¹A^'

C_s

799

CH₃COCH₃

Acetone

¹A₁

C_2v

800

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

801

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

802

C₃H₇OH

1-Propanol

803

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

804

Li₂F₂

Lithium fluoride dimer

805

FNO₂

Nitryl fluoride

¹A₁

C_2v

806

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

807

ClONO

chlorine nitrite

¹A^'

CS cis

808

CF₂O

Carbonic difluoride

¹A₁

C_2v

809

CF₂O⁺

Carbonic difluoride cation

810

BF₃⁺

boron trifluoride cation

²B₂

C_2v

811

BF₃⁺

boron trifluoride cation

812

BClF₂

Chlorodifluoroborane

813

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

814

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

815

BCl₃⁺

Boron Trichloride cation

816

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

817

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

818

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

819

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

820

CF₂Cl

difluorochloromethyl radical

821

SiF₃

Silicon trifluoride radical

²A₁

C_3v

822

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

823

CFCl₂

dichlorofluoromethyl radical

824

CBr₃

tribromomethyl radical

825

ClO₂F

Chloryl fluoride

¹A^'

C_s

826

ClOOCl

Dichlorine dioxide

¹A

C₂

827

SSCl₂

Thiothionyl chloride

828

NF₃

Nitrogen trifluoride

¹A₁

C_3v

829

NCl₃

nitrogen trichloride

¹A₁

C_3v

830

AsCl₃

Arsenous trichloride

¹A₁

C_3v

831

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

832

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

833

ClF₃

Chlorine trifluoride

¹A₁

C_2v

834

HClO₃

Chloric Acid

¹A^'

C_s

835

HClO₃

Chloric Acid

¹A

C₁

836

CHF₃

Methane, trifluoro-

¹A₁

C_3v

837

SiHF₃

trifluorosilane

838

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

839

CHFClBr

fluorochlorobromomethane

¹A

C₁

840

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

841

CHBr₂F

dibromofluoromethane

842

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

843

AsF₃H⁺

Arsenic trifluoride, protonated

844

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

845

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

846

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

847

CHBrCHBr

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

848

CHBrCHBr

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

849

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

850

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

851

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

852

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

853

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

854

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

855

CH₂BrCH₂Cl

1-bromo-2-chloroethane

856

CH₂BrCH₂Cl

1-bromo-2-chloroethane

857

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

858

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

859

CH₂CHCH₂F

Allyl Fluoride

860

CH₂CHCH₂F

Allyl Fluoride

861

CH₃CHCHF

trans-1-Fluoro-1-propene

862

CH₂FCH₂OH

2-fluoroethanol

863

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

864

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

865

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

866

CH₂FCH₂CH₃

1-Fluoropropane

867

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

868

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

869

B₅H₉

pentaborane9

870

C₅H₄

pentatetraene

871

C₅H₆

Propellane

¹A₁

D_3h

872

C₅H₈

Bicyclo[1.1.1]pentane

873

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

874

CH₂N₄

1H-Tetrazole

¹A^'

C_s

875

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

876

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

877

C₄H₄N

pyrrolide radical

²A₂

C_2v

878

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

879

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

880

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

881

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

882

C₄H₅N

Pyrrole

¹A₁

C_2v

883

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

884

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

885

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

886

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

887

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

888

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

889

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

890

B₂O₃

diboron trioxide

891

B₂O₃

diboron trioxide

892

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

893

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

894

HSO₄^-

bisulfate anion

¹A^'

C_s

895

CHOOCHO

diformyl ether

896

C₃H₃NO

Isoxazole

¹A^'

C_s

897

C₃H₃NO

Oxazole

¹A^'

C_s

898

C₃H₃NS

Thiazole

899

C₄H₄O

Furan

¹A₁

C₂

900

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

901

C₄H₄Se

selenophene

902

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

903

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

904

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

905

CH₂CHSCHCH₂

Divinyl sulfide

906

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

907

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

908

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

909

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

910

C₄H₁₀O

1-Butanol

¹A^'

C_s

911

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

912

C₄H₁₀O

Methyl propyl ether

¹A

C₁

913

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

914

C₄H₉SH

1-Butanethiol

915

BrONO₂

Bromine nitrate

¹A^'

C_s

916

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

917

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

918

TiF₄

Titanium tetrafluoride

¹A₁

T_d

919

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

920

GeF₄

Germanium tetrafluoride

¹A₁

T_d

921

CCl₄

Carbon tetrachloride

¹A₁

T_d

922

CBrCl₂F

bromodichlorofluoromethane

923

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

924

CBr₂ClF

dibromochlorofluoromethane

925

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

926

CFBr₃

fluorotribromomethane

¹A₁

C_3v

927

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

928

SiBr₄

Silicon tetrabromide

¹A₁

T_d

929

GeBr₄

Germanium tetrabromide

930

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

931

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

932

SeF₄

Selenium tetrafluoride

933

SCl₄

Sulfur tetrachloride

934

CH₂ClCCCl

1,3-dichloropropyne

935

CHCl₂CCH

3,3-dichloropropyne

936

CHCl₂CHO

dichloroacetaldehyde

937

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

938

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

939

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

940

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

941

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

942

CH₂FCH₂CH₂F

1,3-difluoropropane

943

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

944

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

945

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

946

C₂H₂N₂O

Furazan

947

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

948

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

949

C₆H₂

hexatriyne

¹Σ_g

D_∞h

950

C₆H₆

Prismane

951

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

952

C₆H₆

Benzene

¹A_1g

D_6h

953

C₆H₆

Benzvalene

¹A₁

C_2v

954

C₆H₆

Dewar Benzene

955

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

956

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

957

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

958

C₆H₈

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

¹A^'

C_2h

959

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

960

C₆H₁₀

3-Hexyne

¹A₁

C_2v

961

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

962

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

963

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

964

C₆H₁₂

hex-1-ene

¹A^'

C_s

965

N₃P₃

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

966

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

967

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

968

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

969

C₃H₂O₃

vinylene carbonate

970

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

971

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

972

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

973

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

974

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

975

C₅H₆O

2H-Pyran

976

C₅H₆O

Pentadienal

977

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

978

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

979

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

980

C₅H₈O

Cyclopentanone

¹A

C₂

981

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

982

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

983

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

984

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

985

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

986

C₄F₂

difluorobutadiyne

987

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

988

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

989

C₂ClF₃

Ethene, chlorotrifluoro-

990

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

991

CFClCClF

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

¹A_G

C_2h

992

CFClCFCl

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

¹A₁

C_2v

993

C₂Br₄

tetrabromoethene

994

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

995

SiF₅^-

silicon pentafluoride anion

996

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

997

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

998

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

999

CHFClCHClF

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

¹A_G

C_i

1000

CHFClCHFCl

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

¹A

C₂

1001

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1002

CHCl₂CHCl₂

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

1003

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1004

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1005

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1006

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1007

C₄H₈O₂

Butanoic acid

¹A

C₁

1008

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1009

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1010

CH(CN)₃

tricyanomethane

1011

HN=C=C(CN)₂

Dicyanoketenimine

1012

C₅H₄O₂

furfural

¹A^'

OCCO cis

1013

C₅H₄O₂

furfural

¹A^'

OCCO trans

1014

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1015

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1016

C₅H₈O₂

Acetylacetone

¹A

C₂

1017

C₇H₁₀

Norbornene

1018

C₆H₁₂O

Oxepane

1019

F₂CCCF₂

tetrafluoroallene

1020

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1021

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1022

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1023

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1024

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1025

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1026

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1027

C₈H₆

Calicene

¹A₁

C_2v

1028

C₈H₈

cubane

¹A_1G

O_h

1029

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1030

S₄N₄

Tetrasulfur tetranitride

1031

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1032

C₅H₉NO₂

Proline

¹A

C₁

1033

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1034

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1035

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1036

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1037

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1038

C₆H₄Cl₂

1,4-dichlorobenzene

1039

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1040

C(CN)₄

tetracyanomethane

¹A₁

T_d

1041

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1042

C₃F₆

hexafluoropropene

1043

C₈H₁₈O

1-Octanol

1044

C₁₀H₈

Azulene

¹A₁

C_2v

1045

C₁₀H₈

naphthalene

¹A_g

D_2h

1046

C₁₀H₁₀

bullvalene

1047

C₁₀H₂₂

Decane

¹A_G

C_2h

1048

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1049

C₁₂H₈

biphenylene

¹A_g

D_2h

1050

S₂F₁₀

disulphur decafluoride

1051

C₁₃H₁₀

Fluorene

1052

C₁₄H₁₄

Bibenzyl

¹A

C₂

1053

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1054

C₆H₅COC₆H₅

benzophenone

¹A

C₂

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom 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	cah
40	CaH⁺	Calcium monohydride cation	cah+
41	ZnH	Zinc monohydride	znh
42	BeH₂	beryllium dihydride	beh2
43	CaH₂	Calcium Hydride	cah2
44	ZnH₂	Zinc hydride	znh2
45	B^-	Boron atom anion	b-
46	B⁺	Boron atom cation	b+
47	BH^-	boron monohydride anion	bh-
48	BH⁺	boron monohydride cation	bh+
49	AlH	aluminum monohydride	alh
50	AlH^-	aluminum monohydride anion	alh-
51	AlH⁺	aluminum monohydride cation	alh+
52	BH₂	boron dihydride	bh2
53	BH₂⁺	Boron dihydride cation	bh2+
54	AlH₂	aluminum dihydride	alh2
55	AlH₂^-	aluminum dihydride anion	alh2-
56	AlH₂⁺	aluminum dihydride cation	alh2+
57	BH₃	boron trihydride	bh3
58	BH₃^-	boron trihydride anion	bh3-
59	AlH₃⁺	aluminum trihydride cation	alh3+
60	GaH₃	Gallium trihydride	gah3
61	AlH₄^-	Aluminum tetrahydride anion	alh4-
62	C^-	Carbon atom anion	c-
63	C⁺	Carbon atom cation	c+
64	Si⁺	Silicon atom cation	si+
65	Ti	Titanium atom	ti
66	Ti^-	Titanium atom anion	ti-
67	Ti⁺	Titanium atom cation	ti+
68	Sn	Tin atom	sn
69	Sn⁺	Tin cation	sn+
70	CH^-	methylidyne anion	ch-
71	CH⁺	Methylidyne cation	ch+
72	SiH₂	silicon dihydride	sih2
73	SiH₂^-	silicon dihydride anion	sih2-
74	SiH₂⁺	silicon dihydride cation	sih2+
75	SiH₃^-	Silyl anion	sih3-
76	CD₄	methane-d4	cd4
77	CH₂D₂	methane-d2	ch2d2
78	CH₃D	methane-d	ch3d
79	CH₄⁺	Methane cation	ch4+
80	CHD₃	methane-d3	chd3
81	SiH₄⁺	Silane cation	sih4+
82	SnH₄	Stannane	snh4
83	N^-	Nitrogen atom anion	n-
84	N⁺	Nitrogen atom cation	n+
85	P^-	Phosphorus atom anion	p-
86	P⁺	Phosphorus atom cation	p+
87	Sb	Antimony atom	sb
88	NH	Imidogen	nh
89	NH^-	Imidogen anion	nh-
90	NH⁺	imidogen cation	nh+
91	PH^-	phosphorus monohydride anion	ph-
92	PH⁺	phosphorus monohydride cation	ph+
93	SbH	Antimony monohydride	sbh
94	ND₂	Amidogen-d2	nd2
95	NH₂^-	amino anion	nh2-
96	PH₂	Phosphino radical	ph2
97	PH₂^-	Phosphino anion	ph2-
98	PH₂⁺	Phosphino cation	ph2+
99	AsH₂	Arsenic dihydride	ash2
100	AsH₂⁺	Arsenic dihydride cation	ash2+
101	ND₃	Ammonia-d3	nd3
102	SbH₃	Stibine	sbh3
103	O^-	Oxygen atom anion	o-
104	O⁺	Oxygen atom cation	o+
105	Cr	Chromium atom	cr
106	Te	Tellurium atom	te
107	Te⁺	Tellurium atom cation	te+
108	DO	Hydroxyl-d	od
109	DS	Mercapto-d	ds
110	TeH	Telluryl radical	teh
111	D₂O	Deuterium oxide	d2o
112	D₂S	Hydrogen sulfide-d2	d2s
113	H₂Te	Hydrogen Telluride	h2te
114	Mn	Manganese atom	mn
115	I	Iodine atom	iodine
116	I^-	Iodine atom anion	iodine-
117	I⁺	Iodine atom cation	iodine+
118	DF	Hydrofluoric acid-d	df
119	DCl	Hydrochloric acid-d	dcl
120	HI	Hydrogen iodide	hi
121	HI⁺	Hydrogen iodide cation	hi+
122	H₂F⁺	dihydrogen fluoride cation	h2f+
123	H₂I⁺	Iodonium	h2i+
124	Ne^-	Neon atom anion	ne-
125	Ar	Argon atom	ar
126	Ar^-	Argon atom anion	ar-
127	Ar⁺	Argon atom cation	ar+
128	Fe	Iron atom	fe
129	Xe	Xenon atom	xe
130	NeH⁺	neon hydrogen cation	neh+
131	XeH⁺	Xenon, protonated	xeh+
132	Co	Cobalt atom	cobalt
133	Ni	Nickel atom	ni
134	Li₂	Lithium diatomic	li2
135	Li₂^-	lithium diatomic anion	li2-
136	NaLi^-	lithium sodium anion	lina-
137	NaLi⁺	lithium sodium cation	lina+
138	LiK	Lithium Potassium	lik
139	NaK	Sodium Potassium	nak
140	NaK⁺	Sodium Potassium diatomic cation	nak+
141	K₂	Potassium diatomic	k2
142	Cu₂	Copper diatomic	cu2
143	Be₂^-	Beryllium diatomic anion	be2-
144	Be₂⁺	Beryllium diatomic cation	be2+
145	Mg₂	Magnesium diatomic	mg2
146	Mg₂^-	magnesium diatomic anion	mg2-
147	Mg₂⁺	magnesium diatomic cation	mg2+
148	Ca₂	Calcium diatomic	ca2
149	B₂^-	Boron diatomic anion	b2-
150	Al₂	Aluminum diatomic	al2
151	Al₂^-	aluminum diatomic anion	al2-
152	Al₂⁺	aluminum diatomic cation	al2+
153	LiBH₄	Lithium borohydride	libh4
154	CaC	Calcium monocarbide	cac
155	BC^-	boron monocarbide anion	bc-
156	BC⁺	boron monocarbide cation	bc+
157	C₂^-	carbon diatomic anion	c2-
158	SiC^-	silicon monocarbide anion	sic-
159	SiC⁺	silicon monocarbide cation	sic+
160	Si₂	Silicon diatomic	si2
161	Si₂^-	silcon diatomic anion	si2-
162	Si₂⁺	silcon diatomic cation	si2+
163	C₂H⁺	Ethynyl cation	c2h+
164	ZnCH₂	Zinc methylene	znch2
165	CCH₂	vinylidene	vinylidene
166	CuCH₃	monomethyl copper	cuch3
167	ZnCH₃	Zinc monomethyl	znch3
168	CH₃CH	methylmethylene	ch3ch
169	CH₂SiH₂	silaethylene	ch2sih2
170	C₂H₅⁺	Ethyl cation	c2h5+
171	CH₃SiH₃	methyl silane	ch3sih3
172	GeH₃CH₃	methyl germane	geh3ch3
173	C₂H₇⁺	Ethane, protonated	c2h7+
174	LiN⁺	Lithium Nitride cation	lin+
175	BeN^-	Beryllium mononitride anion	ben-
176	BN^-	boron nitride anion	bn-
177	AlN^-	aluminum mononitride anion	aln-
178	AlN⁺	aluminum mononitride cation	aln+
179	BN⁺	boron nitride cation	bn+
180	AlN	Aluminum nitride	aln
181	CN⁺	Cyano cation	cn+
182	CP	Carbon monophosphide	cp
183	CP^-	carbon monophosphide anion	cp-
184	CP⁺	carbon monophosphide cation	cp+
185	SiN	Silicon nitride	sin
186	SiN^-	silicon mononitride anion	sin-
187	SiN⁺	silicon mononitride cation	sin+
188	SiP^-	Silicon monophosphide anion	sip-
189	SiP⁺	Silicon monophosphide cation	sip+
190	TiN	Titanium mononitride	tin
191	PN^-	phosphorus nitride anion	pn-
192	PN⁺	phosphorus nitride cation	pn+
193	P₂^-	phosphorus diatomic anion	p2-
194	P₂⁺	phosphorus diatomic cation	p2+
195	AsN	Arsenic mononitride	asn
196	AsP	Arsenic monophosphide	asp
197	SbN	Antimony nitride	sbn
198	As₂	Arsenic diatomic	as2
199	HNB	hydrogen nitrogen boron	hnb
200	HNC	hydrogen isocyanide	hnc
201	HCN^-	Hydrogen cyanide anion	hcn-
202	HCP	Phosphaethyne	hcp
203	NNH	Dinitrogen monohydride	nnh
204	HPO	Hydrogen phosphorus oxide	hpo
205	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
206	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
207	H₂CN⁺	hydrocyanonium cation	h2cn+
208	HCNH⁺	N-protonated HCN	hcnh+
209	P₂H₄	Diphosphine	p2h4
210	CH₃PH₂	Methyl phosphine	ch3ph2
211	CH₃NH₃⁺	protonated methylamine	ch3nh3+
212	LiO^-	lithium oxide anion	lio-
213	LiO⁺	lithium oxide cation	lio+
214	NaO^-	sodium oxide anion	nao-
215	NaO⁺	sodium oxide cation	nao+
216	KO	Potassium monoxide	ko
217	KO⁺	Potassium monoxide cation	ko+
218	CuO	Copper Monoxide	cuo
219	BeO	beryllium oxide	beo
220	BeO^-	Beryllium monoxide anion	beo-
221	BeS	beryllium sulfide	bes
222	MgO	magnesium oxide	mgo
223	MgO^-	magnesium oxide anion	mgo-
224	MgO⁺	magnesium oxide cation	mgo+
225	CaO	Calcium monoxide	cao
226	MgS	magnesium sulfide	mgs
227	MgS^-	magnesium sulfide anion	mgs-
228	MgS⁺	magnesium sulfide cation	mgs+
229	CaS	Calcium sulfide	cas
230	ZnO	zinc monoxide	zno
231	ZnS	Zinc sulfide	zns
232	BeS^-	Beryllium monosulfide anion	bes-
233	BeS⁺	Beryllium monosulfide cation	bes+
234	BO^-	boron monoxide anion	bo-
235	AlO	Aluminum monoxide	alo
236	AlO^-	Aluminum monoxide anion	alo-
237	AlO⁺	aluminum monoxide cation	alo+
238	BS	boron sulfide	bs
239	BS^-	boron monosulfide anion	bs-
240	BS⁺	boron monosulfide cation	bs+
241	AlS	Aluminum sulfide	als
242	AlS^-	aluminum monosulfide anion	als-
243	AlS⁺	aluminum monosulfide cation	als+
244	BO⁺	boron monoxide cation	bo+
245	CS	carbon monosulfide	cs
246	CS^-	carbon monosulfide anion	cs-
247	CS⁺	carbon monosulfide cation	cs+
248	SiO^-	silicon monoxide anion	sio-
249	SiO⁺	silicon monoxide cation	sio+
250	SiS^-	silicon monosulfide anion	sis-
251	SiS⁺	silicon monosulfide cation	sis+
252	CSe^-	Carbon monoselenide anion	cse-
253	CSe⁺	Carbon monoselenide cation	cse+
254	NS⁺	nitrogen sulfide cation	ns+
255	PO^-	phosphorus monoxide anion	po-
256	PO⁺	phosphorus monoxide cation	po+
257	PS^-	phosphorus monosulfide anion	ps-
258	PS⁺	phosphorus monosulfide cation	ps+
259	AsO	Arsenic monoxide	aso
260	SO^-	sulfur monoxide anion	so-
261	S₂^-	sulfur diatomic anion	s2-
262	S₂⁺	sulfur diatomic cation	s2+
263	SeO^-	selenium monoxide anion	seo-
264	SeO⁺	selenium monoxide cation	seo+
265	SeS	Selenium monosulfide	ses
266	SeS^-	selenium monosulfide anion	ses-
267	SeS⁺	selenium monosulfide cation	ses+
268	TeO	Tellurium monoxide	teo
269	Se₂^-	selenium diatomic anion	se2-
270	Se₂⁺	selenium diatomic cation	se2+
271	Te₂	Tellurium diatomic	te2
272	NaOH	sodium hydroxide	naoh
273	KOH	Potassium hydroxide	koh
274	MgOH	magnesium hydroxide	mgoh
275	CaOH	Calcium monohydroxide	caoh
276	HCS	Thioformyl radical	hcs
277	HCS^-	Thioformyl anion	hcs-
278	HCS⁺	Thioformyl cation	hcs+
279	HNO^-	Nitrosyl hydride anion	hno-
280	HNS	Sulfur imide	hns
281	HO₂^-	Hydroperoxy anion	ho2-
282	HOCH	hydroxycarbene	hoch
283	CH₃O	Methoxy radical	ch3o
284	CH₃S	thiomethoxy	ch3s
285	NH₃O	Ammonia Oxide	nh3o
286	H₂POH	Phosphinous acid	h2poh
287	H₃PO	Phosphine oxide	h3po
288	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
289	CH₃SeH	Methane selenol	ch3seh
290	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
291	H₂ONH₃	Water Ammonia Dimer	h2onh3
292	LiCl^-	lithium chloride anion	licl-
293	LiCl⁺	lithium chloride cation	licl+
294	NaF^-	sodium fluoride anion	naf-
295	KF	Potassium Fluoride	kf
296	NaCl^-	sodium chloride anion	nacl-
297	NaCl⁺	sodium chloride cation	nacl+
298	KCl	Potassium Chloride	kcl
299	CuF	Copper monofluoride	cuf
300	LiBr^-	lithium bromide anion	libr-
301	LiBr⁺	lithium bromide cation	libr+
302	CuCl	Copper monochloride	cucl
303	NaBr	Sodium Bromide	nabr
304	NaBr^-	sodium bromide anion	nabr-
305	NaBr⁺	sodium bromide cation	nabr+
306	KBr	Potassium Bromide	kbr
307	LiI	Lithium Iodide	lii
308	NaI	Sodium Iodide	nai
309	KI	Potassium Iodide	ki
310	LiF^-	lithium fluoride anion	lif-
311	BeF	Beryllium monofluoride	bef
312	BeF^-	Beryllium monofluoride anion	bef-
313	BeF⁺	Beryllium monofluoride cation	bef+
314	BeCl	beryllium monochloride	becl
315	MgF	Magnesium monofluoride	mgf
316	MgF^-	magnesium fluoride anion	mgf-
317	CaF	Calcium monofluoride	caf
318	MgCl	magnesium monochloride	mgcl
319	MgCl^-	magnesium monochloride anion	mgcl-
320	MgCl⁺	magnesium monochloride cation	mgcl+
321	CaCl	calcium monochloride	cacl
322	ZnF^-	Zinc monofluoride anion	znf-
323	ZnF⁺	Zinc monofluoride cation	znf+
324	ZnCl	Zinc monochloride	zncl
325	CaBr	Calcium monobromide	cabr
326	BeCl^-	beryllium monochloride anion	becl-
327	BeCl⁺	beryllium monochloride cation	becl+
328	BF^-	Boron monofluoride anion	bf-
329	BF⁺	Boron monofluoride cation	bf+
330	AlF^-	Aluminum monofluoride anion	alf-
331	AlF⁺	Aluminum monofluoride cation	alf+
332	BCl	boron monochloride	bcl
333	BCl^-	boron monochloride anion	bcl-
334	BCl⁺	boron monochloride cation	bcl+
335	AlCl^-	aluminum monochloride anion	alcl-
336	AlCl⁺	aluminum monochloride cation	alcl+
337	BBr	Boron monobromide	bbr
338	AlI	Aluminum monoiodide	ali
339	CF^-	carbon monofluoride anion	cf-
340	CF⁺	carbon monofluoride cation	cf+
341	CCl	carbon monochloride	ccl
342	CCl^-	carbon monochloride anion	ccl-
343	CCl⁺	carbon monochloride cation	ccl+
344	SiCl^-	silicon monochloride anion	sicl-
345	SiCl⁺	silicon monochloride cation	sicl+
346	NF	nitrogen fluoride	nf
347	NF^-	nitrogen monofluorine anion	nf-
348	NF⁺	nitrogen monofluoirde cation	nf+
349	NCl^-	nitrogen monochloride anion	ncl-
350	NCl⁺	nitrogen monochloride cation	ncl+
351	PF	phosphorus monofluoride	pf
352	PF^-	phosphorus monofluoride anion	pf-
353	PF⁺	phosphorus monofluoride cation	pf+
354	PCl	phosphorus chloride	pcl
355	PCl^-	phosphorus monochloride anion	pcl-
356	PCl⁺	phosphorus monochloride cation	pcl+
357	SbF	Antimony monofluoride	sbf
358	SbCl	Antimony monochloride	sbcl
359	FO^-	flourine oxide anion	fo-
360	FO⁺	fluorine monoxide cation	fo+
361	ClO^-	chlorine monoxide anion	clo-
362	SF^-	sulfur monofluoride anion	sf-
363	SCl^-	sulfur monochloride anion	scl-
364	BrO^-	Bromine monoxide anion	bro-
365	IO	Iodine monoxide	io
366	ClF^-	clorine monofluoride anion	clf-
367	BrF^-	bromine fluoride anion	brf-
368	BrF⁺	bromine fluoride cation	brf+
369	BrCl^-	bromine chloride anion	brcl-
370	BrCl⁺	bromine chloride cation	brcl+
371	IF	Iodine monofluoride	if
372	ICl	Iodine monochloride	icl
373	IBr	Iodine monobromide	ibr
374	I₂	Iodine diatomic	i2
375	I₂⁺	Iodine diatomic cation	i2+
376	HCCl	Chloromethylene	hccl
377	CHBr	bromomethylene	chbr
378	DOCl	Hypochlorous acid-d	docl
379	HOI	Hypoiodous acid	hoi
380	FHF	Hydrogen difluoride	fhf
381	FHF^-	Hydrogen difluoride anion	fhf-
382	NH₂F	monofluoroamine	nh2f
383	H₂F₂	Hydrogen fluoride dimer	h2f2
384	CD₃Cl	methyl chloride d3	cd3cl
385	CH₃I	methyl iodide	ch3i
386	SiH₃I	Silyl Iodide	sih3i
387	Ne₂	Neon diatomic	ne2
388	C₃⁺	carbon trimer cation	c3+
389	C₃H₃	Propargyl radical	propargyl
390	C₃H₃^-	Propargyl anion	c3h3-
391	C₃H₃⁺	cyclopropenyl cation	cpr+
392	C₃H₃⁺	Propargyl cation	c3h3+
393	C₃H₅⁺	Allyl cation	allyl+
394	Zn(CH₃)₂	dimethyl zinc	dmz
395	SiH₂(CH₃)₂	dimethylsilane	dms
396	KCN	Potassium cyanide	kcn
397	CuCN	Copper cyanide	cucn
398	CN₂	3H-Diazirin-3-ylidene	cn2
399	N₃^-	azide anion	n3-
400	HCNN	diazomethyl radical	hcnn
401	CH₂N₂	diazirine	ch2n2
402	CH₂NN	diazomethane	ch2nn
403	CH₃CN⁺	Acetonitrile cation	ch3cn+
404	CH₃NC	methyl isocyanide	ch3nc
405	NHCHNH₂	aminomethanimine	cn2h4
406	C₂H₅N	Aziridine	c2h5n
407	CH₂CHNH₂	aminoethene	aminoethene
408	CH₂NCH₃	N-methylmethanimine	nmm
409	CH₃CHNH	ethanimine	ethanimine
410	NH₂BHNH₂	diaminoborane	nh2bhnh2
411	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
412	CH₃NHCH₃	Dimethylamine	ch3nhch3
413	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
414	CNO^-	fulminate	cno-
415	NCO^-	cyanate	nco-
416	SCN	thiocyanato radical	scn
417	SCN^-	thiocyanide anion	scn-
418	BO₂	Boron dioxide	bo2
419	BO₂^-	Boron dioxide anion	bo2-
420	BO₂⁺	Boron dioxide cation	bo2+
421	N₂O⁺	Nitrous oxide cation	n2o+
422	NNS	Nitrogen sulfide	nns
423	PPO	Phosphorus oxide phosphide	ppo
424	CO₂^-	Carbon dioxide anion	co2-
425	OCS⁺	Carbonyl sulfide cation	cos+
426	SiO₂	silicon dioxide	sio2
427	CS₂⁺	Carbon disulfide cation	cs2+
428	GeS₂	Germanium disulfide	ges2
429	SCTe	Carbon sulfide Telluride	scte
430	NO₂^-	Nitrogen dioxide anion	no2-
431	PO₂	Phosphorus dioxide	po2
432	PO₂^-	Phosphorus dioxide anion	po2-
433	PO₂⁺	Phosphorus dioxide cation	po2+
434	O₃^-	Ozone anion	o3-
435	O₃⁺	Ozone cation	o3+
436	SO₂^-	Sulfur dioxide anion	so2-
437	SO₂⁺	Sulfur dioxide cation	so2+
438	TeO₂	Tellurium Dioxide	teo2
439	CS₂H⁺	Carbon disulfide, protonated	cs2h+
440	HNCO	Isocyanic acid	hnco
441	HOCN	cyanic acid	hocn
442	HCO₂^-	formate anion	hco2-
443	HNNO	nitrosoazane	hnno
444	HOCO⁺	Hydrocarboxyl cation	hoco+
445	HNO₂	Nitrous acid	hno2
446	HNO₂⁺	nitrous acid cation	hno2+
447	CH₂CO⁺	Ketene cation	ch2co+
448	HCCOH	ethynol	hccoh
449	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
450	CH₂O₂	Dioxirane	diox
451	H₂O₃	Hydrogen trioxide	h2o3
452	NaOCH₃	Sodium methoxide	naoch3
453	CH₂CHO	Vinyloxy radical	ch2cho
454	CH₃CO	Acetyl radical	ch3co
455	CH₃CO^-	Acetyl anion	ch3co-
456	CH₃CO⁺	acetyl cation	ch3co+
457	CH₂OOH	CH2OOH radical	ch2ooh
458	CH₃OO	methylperoxy radical	ch3oo
459	CH₃OO^-	methylperoxy anion	ch3oo-
460	CH₃OO⁺	methylperoxy cation	ch3oo+
461	CH₂CHOH	ethenol	ch2choh
462	H₂CONH₂⁺	protonated formamide	h2conh2+
463	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
464	CH₂(OH)₂	methanediol	ch2o2h2
465	CH₃OOH	Methyl peroxide	ch3ooh
466	H₂OH₂CO	water formaldehyde dimer	h2oh2co
467	CH₃OHH₂O	methanol water dimer	ch3ohh2o
468	H₂OCH₃OH	water methanol dimer	h2och3oh
469	ZnF₂	Zinc difluoride	znf2
470	FCN	Cyanogen fluoride	fcn
471	ClCN	chlorocyanogen	clcn
472	ICN	Cyanogen iodide	icn
473	BeF₂	Beryllium fluoride	bef2
474	MgF₂	Magnesium fluoride	mgf2
475	BeCl₂	Beryllium chloride	becl2
476	MgCl₂	Magnesium dichloride	mgcl2
477	CaCl₂	Calcium Chloride	cacl2
478	ZnCl₂	Zinc dichloride	zncl2
479	CaBr₂	Calcium dibromide	cabr2
480	CaF₂	Calcium difluoride	caf2
481	BrNO	Nitrosyl bromide	brno
482	INO	Nitrosyl iodide	ino
483	CF₂^-	Difluoromethylene anion	cf2-
484	CF₂⁺	Difluoromethylene cation	cf2+
485	CCl₂	dichloromethylene	ccl2
486	CCl₂^-	dichloromethylene anion	ccl2-
487	CCl₂⁺	dichloromethylene cation	ccl2+
488	SiCl₂	Dichlorosilylene	sicl2
489	GeF₂	Germanium difluoride	gef2
490	FOO	Dioxygen monofluoride radical	foo
491	ClOO	chloroperoxy radical	cloo
492	ClOO⁺	chloroperoxy cation	cloo+
493	OClO⁺	Chlorine dioxide cation	oclo+
494	ClS₂	Sulfur chloride	cls2
495	NF₂	Difluoroamino radical	nf2
496	NF₂⁺	Difluoroamino cation	nf2+
497	F₂O	Difluorine monoxide	f2o
498	SF₂⁺	sulfur difluoride cation	sf2+
499	Cl₂O	Dichlorine monoxide	cl2o
500	SCl₂	Sulfur dichloride	scl2

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

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

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

100

AsH₂⁺

Arsenic dihydride cation

ash2+

101

ND₃

Ammonia-d3

nd3

102

SbH₃

Stibine

sbh3

103

O^-

Oxygen atom anion

104

O⁺

Oxygen atom cation

105

Chromium atom

106

Tellurium atom

107

Te⁺

Tellurium atom cation

te+

108

Hydroxyl-d

109

Mercapto-d

110

TeH

Telluryl radical

teh

111

D₂O

Deuterium oxide

d2o

112

D₂S

Hydrogen sulfide-d2

d2s

113

H₂Te

Hydrogen Telluride

h2te

114

Manganese atom

115

Iodine atom

iodine

116

I^-

Iodine atom anion

iodine-

117

I⁺

Iodine atom cation

iodine+

118

Hydrofluoric acid-d

119

DCl

Hydrochloric acid-d

dcl

120

Hydrogen iodide

121

HI⁺

Hydrogen iodide cation

hi+

122

H₂F⁺

dihydrogen fluoride cation

h2f+

123

H₂I⁺

Iodonium

h2i+

124

Ne^-

Neon atom anion

ne-

125

Argon atom

126

Ar^-

Argon atom anion

ar-

127

Ar⁺

Argon atom cation

ar+

128

Iron atom

129

Xenon atom

130

NeH⁺

neon hydrogen cation

neh+

131

XeH⁺

Xenon, protonated

xeh+

132

Cobalt atom

cobalt

133

Nickel atom

134

Li₂

Lithium diatomic

li2

135

Li₂^-

lithium diatomic anion

li2-

136

NaLi^-

lithium sodium anion

lina-

137

NaLi⁺

lithium sodium cation

lina+

138

LiK

Lithium Potassium

lik

139

NaK

Sodium Potassium

nak

140

NaK⁺

Sodium Potassium diatomic cation

nak+

141

K₂

Potassium diatomic

142

Cu₂

Copper diatomic

cu2

143

Be₂^-

Beryllium diatomic anion

be2-

144

Be₂⁺

Beryllium diatomic cation

be2+

145

Mg₂

Magnesium diatomic

mg2

146

Mg₂^-

magnesium diatomic anion

mg2-

147

Mg₂⁺

magnesium diatomic cation

mg2+

148

Ca₂

Calcium diatomic

ca2

149

B₂^-

Boron diatomic anion

b2-

150

Al₂

Aluminum diatomic

al2

151

Al₂^-

aluminum diatomic anion

al2-

152

Al₂⁺

aluminum diatomic cation

al2+

153

LiBH₄

Lithium borohydride

libh4

154

CaC

Calcium monocarbide

cac

155

BC^-

boron monocarbide anion

bc-

156

BC⁺

boron monocarbide cation

bc+

157

C₂^-

carbon diatomic anion

c2-

158

SiC^-

silicon monocarbide anion

sic-

159

SiC⁺

silicon monocarbide cation

sic+

160

Si₂

Silicon diatomic

si2

161

Si₂^-

silcon diatomic anion

si2-

162

Si₂⁺

silcon diatomic cation

si2+

163

C₂H⁺

Ethynyl cation

c2h+

164

ZnCH₂

Zinc methylene

znch2

165

CCH₂

vinylidene

166

CuCH₃

monomethyl copper

cuch3

167

ZnCH₃

Zinc monomethyl

znch3

168

CH₃CH

methylmethylene

ch3ch

169

CH₂SiH₂

silaethylene

ch2sih2

170

C₂H₅⁺

Ethyl cation

c2h5+

171

CH₃SiH₃

methyl silane

ch3sih3

172

GeH₃CH₃

methyl germane

geh3ch3

173

C₂H₇⁺

Ethane, protonated

c2h7+

174

LiN⁺

Lithium Nitride cation

lin+

175

BeN^-

Beryllium mononitride anion

ben-

176

BN^-

boron nitride anion

bn-

177

AlN^-

aluminum mononitride anion

aln-

178

AlN⁺

aluminum mononitride cation

aln+

179

BN⁺

boron nitride cation

bn+

180

AlN

Aluminum nitride

aln

181

CN⁺

Cyano cation

cn+

182

Carbon monophosphide

183

CP^-

carbon monophosphide anion

cp-

184

CP⁺

carbon monophosphide cation

cp+

185

SiN

Silicon nitride

sin

186

SiN^-

silicon mononitride anion

sin-

187

SiN⁺

silicon mononitride cation

sin+

188

SiP^-

Silicon monophosphide anion

sip-

189

SiP⁺

Silicon monophosphide cation

sip+

190

TiN

Titanium mononitride

tin

191

PN^-

phosphorus nitride anion

pn-

192

PN⁺

phosphorus nitride cation

pn+

193

P₂^-

phosphorus diatomic anion

p2-

194

P₂⁺

phosphorus diatomic cation

p2+

195

AsN

Arsenic mononitride

asn

196

AsP

Arsenic monophosphide

asp

197

SbN

Antimony nitride

sbn

198

As₂

Arsenic diatomic

as2

199

HNB

hydrogen nitrogen boron

hnb

200

HNC

hydrogen isocyanide

hnc

201

HCN^-

Hydrogen cyanide anion

hcn-

202

HCP

Phosphaethyne

hcp

203

NNH

Dinitrogen monohydride

nnh

204

HPO

Hydrogen phosphorus oxide

hpo

205

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

206

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

207

H₂CN⁺

hydrocyanonium cation

h2cn+

208

HCNH⁺

N-protonated HCN

hcnh+

209

P₂H₄

Diphosphine

p2h4

210

CH₃PH₂

Methyl phosphine

ch3ph2

211

CH₃NH₃⁺

protonated methylamine

ch3nh3+

212

LiO^-

lithium oxide anion

lio-

213

LiO⁺

lithium oxide cation

lio+

214

NaO^-

sodium oxide anion

nao-

215

NaO⁺

sodium oxide cation

nao+

216

Potassium monoxide

217

KO⁺

Potassium monoxide cation

ko+

218

CuO

Copper Monoxide

cuo

219

BeO

beryllium oxide

beo

220

BeO^-

Beryllium monoxide anion

beo-

221

BeS

beryllium sulfide

bes

222

MgO

magnesium oxide

mgo

223

MgO^-

magnesium oxide anion

mgo-

224

MgO⁺

magnesium oxide cation

mgo+

225

CaO

Calcium monoxide

cao

226

MgS

magnesium sulfide

mgs

227

MgS^-

magnesium sulfide anion

mgs-

228

MgS⁺

magnesium sulfide cation

mgs+

229

CaS

Calcium sulfide

cas

230

ZnO

zinc monoxide

zno

231

ZnS

Zinc sulfide

zns

232

BeS^-

Beryllium monosulfide anion

bes-

233

BeS⁺

Beryllium monosulfide cation

bes+

234

BO^-

boron monoxide anion

bo-

235

AlO

Aluminum monoxide

alo

236

AlO^-

Aluminum monoxide anion

alo-

237

AlO⁺

aluminum monoxide cation

alo+

238

boron sulfide

239

BS^-

boron monosulfide anion

bs-

240

BS⁺

boron monosulfide cation

bs+

241

AlS

Aluminum sulfide

als

242

AlS^-

aluminum monosulfide anion

als-

243

AlS⁺

aluminum monosulfide cation

als+

244

BO⁺

boron monoxide cation

bo+

245

carbon monosulfide

246

CS^-

carbon monosulfide anion

cs-

247

CS⁺

carbon monosulfide cation

cs+

248

SiO^-

silicon monoxide anion

sio-

249

SiO⁺

silicon monoxide cation

sio+

250

SiS^-

silicon monosulfide anion

sis-

251

SiS⁺

silicon monosulfide cation

sis+

252

CSe^-

Carbon monoselenide anion

cse-

253

CSe⁺

Carbon monoselenide cation

cse+

254

NS⁺

nitrogen sulfide cation

ns+

255

PO^-

phosphorus monoxide anion

po-

256

PO⁺

phosphorus monoxide cation

po+

257

PS^-

phosphorus monosulfide anion

ps-

258

PS⁺

phosphorus monosulfide cation

ps+

259

AsO

Arsenic monoxide

aso

260

SO^-

sulfur monoxide anion

so-

261

S₂^-

sulfur diatomic anion

s2-

262

S₂⁺

sulfur diatomic cation

s2+

263

SeO^-

selenium monoxide anion

seo-

264

SeO⁺

selenium monoxide cation

seo+

265

SeS

Selenium monosulfide

ses

266

SeS^-

selenium monosulfide anion

ses-

267

SeS⁺

selenium monosulfide cation

ses+

268

TeO

Tellurium monoxide

teo

269

Se₂^-

selenium diatomic anion

se2-

270

Se₂⁺

selenium diatomic cation

se2+

271

Te₂

Tellurium diatomic

te2

272

NaOH

sodium hydroxide

naoh

273

KOH

Potassium hydroxide

koh

274

MgOH

magnesium hydroxide

mgoh

275

CaOH

Calcium monohydroxide

caoh

276

HCS

Thioformyl radical

hcs

277

HCS^-

Thioformyl anion

hcs-

278

HCS⁺

Thioformyl cation

hcs+

279

HNO^-

Nitrosyl hydride anion

hno-

280

HNS

Sulfur imide

hns

281

HO₂^-

Hydroperoxy anion

ho2-

282

HOCH

hydroxycarbene

hoch

283

CH₃O

Methoxy radical

ch3o

284

CH₃S

thiomethoxy

ch3s

285

NH₃O

Ammonia Oxide

nh3o

286

H₂POH

Phosphinous acid

h2poh

287

H₃PO

Phosphine oxide

h3po

288

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

289

CH₃SeH

Methane selenol

ch3seh

290

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

291

H₂ONH₃

Water Ammonia Dimer

h2onh3

292

LiCl^-

lithium chloride anion

licl-

293

LiCl⁺

lithium chloride cation

licl+

294

NaF^-

sodium fluoride anion

naf-

295

Potassium Fluoride

296

NaCl^-

sodium chloride anion

nacl-

297

NaCl⁺

sodium chloride cation

nacl+

298

KCl

Potassium Chloride

kcl

299

CuF

Copper monofluoride

cuf

300

LiBr^-

lithium bromide anion

libr-

301

LiBr⁺

lithium bromide cation

libr+

302

CuCl

Copper monochloride

cucl

303

NaBr

Sodium Bromide

nabr

304

NaBr^-

sodium bromide anion

nabr-

305

NaBr⁺

sodium bromide cation

nabr+

306

KBr

Potassium Bromide

kbr

307

LiI

Lithium Iodide

lii

308

NaI

Sodium Iodide

nai

309

Potassium Iodide

310

LiF^-

lithium fluoride anion

lif-

311

BeF

Beryllium monofluoride

bef

312

BeF^-

Beryllium monofluoride anion

bef-

313

BeF⁺

Beryllium monofluoride cation

bef+

314

BeCl

beryllium monochloride

becl

315

MgF

Magnesium monofluoride

mgf

316

MgF^-

magnesium fluoride anion

mgf-

317

CaF

Calcium monofluoride

caf

318

MgCl

magnesium monochloride

mgcl

319

MgCl^-

magnesium monochloride anion

mgcl-

320

MgCl⁺

magnesium monochloride cation

mgcl+

321

CaCl

calcium monochloride

cacl

322

ZnF^-

Zinc monofluoride anion

znf-

323

ZnF⁺

Zinc monofluoride cation

znf+

324

ZnCl

Zinc monochloride

zncl

325

CaBr

Calcium monobromide

cabr

326

BeCl^-

beryllium monochloride anion

becl-

327

BeCl⁺

beryllium monochloride cation

becl+

328

BF^-

Boron monofluoride anion

bf-

329

BF⁺

Boron monofluoride cation

bf+

330

AlF^-

Aluminum monofluoride anion

alf-

331

AlF⁺

Aluminum monofluoride cation

alf+

332

BCl

boron monochloride

bcl

333

BCl^-

boron monochloride anion

bcl-

334

BCl⁺

boron monochloride cation

bcl+

335

AlCl^-

aluminum monochloride anion

alcl-

336

AlCl⁺

aluminum monochloride cation

alcl+

337

BBr

Boron monobromide

bbr

338

AlI

Aluminum monoiodide

ali

339

CF^-

carbon monofluoride anion

cf-

340

CF⁺

carbon monofluoride cation

cf+

341

CCl

carbon monochloride

ccl

342

CCl^-

carbon monochloride anion

ccl-

343

CCl⁺

carbon monochloride cation

ccl+

344

SiCl^-

silicon monochloride anion

sicl-

345

SiCl⁺

silicon monochloride cation

sicl+

346

nitrogen fluoride

347

NF^-

nitrogen monofluorine anion

nf-

348

NF⁺

nitrogen monofluoirde cation

nf+

349

NCl^-

nitrogen monochloride anion

ncl-

350

NCl⁺

nitrogen monochloride cation

ncl+

351

phosphorus monofluoride

352

PF^-

phosphorus monofluoride anion

pf-

353

PF⁺

phosphorus monofluoride cation

pf+

354

PCl

phosphorus chloride

pcl

355

PCl^-

phosphorus monochloride anion

pcl-

356

PCl⁺

phosphorus monochloride cation

pcl+

357

SbF

Antimony monofluoride

sbf

358

SbCl

Antimony monochloride

sbcl

359

FO^-

flourine oxide anion

fo-

360

FO⁺

fluorine monoxide cation

fo+

361

ClO^-

chlorine monoxide anion

clo-

362

SF^-

sulfur monofluoride anion

sf-

363

SCl^-

sulfur monochloride anion

scl-

364

BrO^-

Bromine monoxide anion

bro-

365

Iodine monoxide

366

ClF^-

clorine monofluoride anion

clf-

367

BrF^-

bromine fluoride anion

brf-

368

BrF⁺

bromine fluoride cation

brf+

369

BrCl^-

bromine chloride anion

brcl-

370

BrCl⁺

bromine chloride cation

brcl+

371

Iodine monofluoride

372

ICl

Iodine monochloride

icl

373

IBr

Iodine monobromide

ibr

374

I₂

Iodine diatomic

375

I₂⁺

Iodine diatomic cation

i2+

376

HCCl

Chloromethylene

hccl

377

CHBr

bromomethylene

chbr

378

DOCl

Hypochlorous acid-d

docl

379

HOI

Hypoiodous acid

hoi

380

FHF

Hydrogen difluoride

fhf

381

FHF^-

Hydrogen difluoride anion

fhf-

382

NH₂F

monofluoroamine

nh2f

383

H₂F₂

Hydrogen fluoride dimer

h2f2

384

CD₃Cl

methyl chloride d3

cd3cl

385

CH₃I

methyl iodide

ch3i

386

SiH₃I

Silyl Iodide

sih3i

387

Ne₂

Neon diatomic

ne2

388

C₃⁺

carbon trimer cation

c3+

389

C₃H₃

Propargyl radical

propargyl

390

C₃H₃^-

Propargyl anion

c3h3-

391

C₃H₃⁺

cyclopropenyl cation

cpr+

392

C₃H₃⁺

Propargyl cation

c3h3+

393

C₃H₅⁺

Allyl cation

allyl+

394

Zn(CH₃)₂

dimethyl zinc

dmz

395

SiH₂(CH₃)₂

dimethylsilane

dms

396

KCN

Potassium cyanide

kcn

397

CuCN

Copper cyanide

cucn

398

CN₂

3H-Diazirin-3-ylidene

cn2

399

N₃^-

azide anion

n3-

400

HCNN

diazomethyl radical

hcnn

401

CH₂N₂

diazirine

ch2n2

402

CH₂NN

diazomethane

ch2nn

403

CH₃CN⁺

Acetonitrile cation

ch3cn+

404

CH₃NC

methyl isocyanide

ch3nc

405

NHCHNH₂

aminomethanimine

cn2h4

406

C₂H₅N

Aziridine

c2h5n

407

CH₂CHNH₂

aminoethene

408

CH₂NCH₃

N-methylmethanimine

nmm

409

CH₃CHNH

ethanimine

410

NH₂BHNH₂

diaminoborane

nh2bhnh2

411

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

412

CH₃NHCH₃

Dimethylamine

ch3nhch3

413

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

414

CNO^-

fulminate

cno-

415

NCO^-

cyanate

nco-

416

SCN

thiocyanato radical

scn

417

SCN^-

thiocyanide anion

scn-

418

BO₂

Boron dioxide

bo2

419

BO₂^-

Boron dioxide anion

bo2-

420

BO₂⁺

Boron dioxide cation

bo2+

421

N₂O⁺

Nitrous oxide cation

n2o+

422

NNS

Nitrogen sulfide

nns

423

PPO

Phosphorus oxide phosphide

ppo

424

CO₂^-

Carbon dioxide anion

co2-

425

OCS⁺

Carbonyl sulfide cation

cos+

426

SiO₂

silicon dioxide

sio2

427

CS₂⁺

Carbon disulfide cation

cs2+

428

GeS₂

Germanium disulfide

ges2

429

SCTe

Carbon sulfide Telluride

scte

430

NO₂^-

Nitrogen dioxide anion

no2-

431

PO₂

Phosphorus dioxide

po2

432

PO₂^-

Phosphorus dioxide anion

po2-

433

PO₂⁺

Phosphorus dioxide cation

po2+

434

O₃^-

Ozone anion

o3-

435

O₃⁺

Ozone cation

o3+

436

SO₂^-

Sulfur dioxide anion

so2-

437

SO₂⁺

Sulfur dioxide cation

so2+

438

TeO₂

Tellurium Dioxide

teo2

439

CS₂H⁺

Carbon disulfide, protonated

cs2h+

440

HNCO

Isocyanic acid

hnco

441

HOCN

cyanic acid

hocn

442

HCO₂^-

formate anion

hco2-

443

HNNO

nitrosoazane

hnno

444

HOCO⁺

Hydrocarboxyl cation

hoco+

445

HNO₂

Nitrous acid

hno2

446

HNO₂⁺

nitrous acid cation

hno2+

447

CH₂CO⁺

Ketene cation

ch2co+

448

HCCOH

ethynol

hccoh

449

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

450

CH₂O₂

Dioxirane

diox

451

H₂O₃

Hydrogen trioxide

h2o3

452

NaOCH₃

Sodium methoxide

naoch3

453

CH₂CHO

Vinyloxy radical

ch2cho

454

CH₃CO

Acetyl radical

ch3co

455

CH₃CO^-

Acetyl anion

ch3co-

456

CH₃CO⁺

acetyl cation

ch3co+

457

CH₂OOH

CH2OOH radical

ch2ooh

458

CH₃OO

methylperoxy radical

ch3oo

459

CH₃OO^-

methylperoxy anion

ch3oo-

460

CH₃OO⁺

methylperoxy cation

ch3oo+

461

CH₂CHOH

ethenol

ch2choh

462

H₂CONH₂⁺

protonated formamide

h2conh2+

463

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

464

CH₂(OH)₂

methanediol

ch2o2h2

465

CH₃OOH

Methyl peroxide

ch3ooh

466

H₂OH₂CO

water formaldehyde dimer

h2oh2co

467

CH₃OHH₂O

methanol water dimer

ch3ohh2o

468

H₂OCH₃OH

water methanol dimer

h2och3oh

469

ZnF₂

Zinc difluoride

znf2

470

FCN

Cyanogen fluoride

fcn

471

ClCN

chlorocyanogen

clcn

472

ICN

Cyanogen iodide

icn

473

BeF₂

Beryllium fluoride

bef2

474

MgF₂

Magnesium fluoride

mgf2

475

BeCl₂

Beryllium chloride

becl2

476

MgCl₂

Magnesium dichloride

mgcl2

477

CaCl₂

Calcium Chloride

cacl2

478

ZnCl₂

Zinc dichloride

zncl2

479

CaBr₂

Calcium dibromide

cabr2

480

CaF₂

Calcium difluoride

caf2

481

BrNO

Nitrosyl bromide

brno

482

INO

Nitrosyl iodide

ino

483

CF₂^-

Difluoromethylene anion

cf2-

484

CF₂⁺

Difluoromethylene cation

cf2+

485

CCl₂

dichloromethylene

ccl2

486

CCl₂^-

dichloromethylene anion

ccl2-

487

CCl₂⁺

dichloromethylene cation

ccl2+

488

SiCl₂

Dichlorosilylene

sicl2

489

GeF₂

Germanium difluoride

gef2

490

FOO

Dioxygen monofluoride radical

foo

491

ClOO

chloroperoxy radical

cloo

492

ClOO⁺

chloroperoxy cation

cloo+

493

OClO⁺

Chlorine dioxide cation

oclo+

494

ClS₂

Sulfur chloride

cls2

495

NF₂

Difluoroamino radical

nf2

496

NF₂⁺

Difluoroamino cation

nf2+

497

F₂O

Difluorine monoxide

f2o

498

SF₂⁺

sulfur difluoride cation

sf2+

499

Cl₂O

Dichlorine monoxide

cl2o

500

SCl₂

Sulfur dichloride

scl2

501

BrOCl

Bromine hypochlorite

brocl

502

BrOBr

Bromine oxide

brobr

503

F₃^-

trifluoride anion

f3-

504

Cl₃^-

trichloride anion

cl3-

505

I₃^-

triiodide

i3-

506

HCCF⁺

fluoroacetylene cation

hccf+

507

HFCO

formyl fluoride

hfco

508

COHCl

Formyl chloride

cohcl

509

COHBr

Formyl bromide

cohbr

510

BHF₂

Difluoroborane

bhf2

511

BHCl₂

Borane, dichloro-

bhcl2

512

HOClO

Chlorous acid

hoclo

513

CH₂FCl

fluorochloromethane

ch2fcl

514

CH₂FI

fluoroiodomethane

ch2fi

515

CH₂ClI

chloroiodomethane

ch2cli

516

CH₂BrI

bromoiodomethane

ch2bri

517

CH₂I₂

Diiodomethane

ch2i2

518

CH₂CHF⁺

fluoroethene cation

ch2chf+

519

C₂H₃Cl

Ethene, chloro-

ch2chcl

520

C₂H₃Br

vinyl bromide

c2h3br

521

C₂H₃I

Vinyl iodide

c2h3i

522

CH₃OCl

methyl hypochlorite

ch3ocl

523

C₂H₅F

fluoroethane

c2h5f

524

CH₃CH₂Cl

Ethyl chloride

c2h5cl

525

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

526

C₂H₅I

Ethyl iodide

c2h5i

527

KrF₂

Krypton difluoride

krf2

528

XeF₂

Xenon difluoride

xef2

529

C₄⁺

Carbon tetramer cation

c4+

530

C₂H₃CCH

1-Buten-3-yne

c2h3cch

531

C₄H₄

cyclobutadiene

cbd

532

H₂CCCCH₂

Butatriene

h2cccch2

533

C₄H₆

Cyclobutene

c822355

534

C₄H₆

Methylenecyclopropane

c6142730

535

CH₂CCHCH₃

1,2-Butadiene

butad12

536

CH₂CHCHCH₂

1,3-Butadiene

c106990

537

CH₃CCCH₃

2-Butyne

c503173

538

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

539

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

540

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

541

B(CH₃)₃

trimethylborane

bme3

542

Al(CH₃)₃

trimethyl aluminum

tma

543

C(CH₃)₃

Tert-butyl radical

tbutyl

544

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

545

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

546

CH₃CH(CH₃)CH₃

Isobutane

isobutane

547

SiH(CH₃)₃

trimethylsilane

trimsi

548

C₂N₂⁺

Cyanogen cation

c2n2+

549

P₄

Phosphorus tetramer

550

HCCCN

Cyanoacetylene

hcccn

551

C₃H₃N

acrylonitrile

ch2chcn

552

CH₅N₃

Guanidine

guanidine

553

CH₆N₃⁺

guanidinium

ch6n3+

554

C₃H₇N

Cyclopropylamine

cpram

555

C₃H₇N

Azetidine

azet

556

C₂H₈N₂

Ethylenediamine

ethdiam

557

CH₃NHNHCH₃

dimethyl hydrazine

dmh

558

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

559

N(CH₃)₃

Trimethylamine

trimeam

560

As(CH₃)₃

trimethyl arsine

tmas

561

Li₂O₂

dilithium dioxide

li2o2

562

K₂O₂

dipotassium dioxide

k2o2

563

B₂O₂

Diboron dioxide

b2o2

564

CO₃^--

carbonate

co3--

565

NO₃

Nitrogen trioxide

no3

566

NO₃⁺

nitrogen trioxide cation

no3+

567

SO₃^-

Sulfur trioxide anion

so3-

568

SO₃⁺

Sulfur trioxide cation

so3+

569

SeO₃

selenium trioxide

seo3

570

TeO₃

Tellurium trioxide

teo3

571

HCO₃^-

bicarbonate anion

hco3-

572

C₂H₂CO

cyclopropenone

c2h2co

573

HCCCHO

2-propynal

hcccho

574

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

575

H₂CO₃

Carbonic acid

h2co3

576

H₂CS₃

thiocarbonic acid

h2cs3

577

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

578

CH₃COO^-

acetate anion

ch3coo-

579

CH₃ONO

Methyl nitrite

ch3ono

580

H₃BO₃

Boric acid

h3bo3

581

H₃CO₃⁺

carbonic acid, protonated

h3co3+

582

C₃H₄O

2-Propyn-1-ol

c107197

583

C₃H₄O

allenol

c9000071

584

C₃H₄O

Cyclopropanone

cpone

585

C₃H₄O

Methylketene

c6004440

586

NH₂CONH₂⁺

Urea cation

urea+

587

NH₂CSNH₂

Thiourea

thiourea

588

C₂H₄O₂

1,3-dioxetane

c2h4o2

589

CH₃COOH

Acetic acid

ch3cooh

590

CH₃OCHO

methyl formate

ch3ocho

591

CHOCH₂OH

hydroxy acetaldehyde

haa

592

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

593

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

594

HCOOHH₂O

Formic acid water dimer

hcoohh2o

595

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

596

CH₃CONH₂

Acetamide

acetamide

597

C₂H₅OO

ethylperoxy radical

c2h5oo

598

C₃H₆O

Propylene oxide

prox

599

C₃H₆S

Thietane

thietane

600

C₃H₆S

Thiirane, methyl-

methiirane

601

CH₃CSCH₃

Thioacetone

ch3csch3

602

C₂H₆O₂

1,2-Ethanediol

ethdiol

603

CH₃OOCH₃

dimethylperoxide

dmp

604

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

605

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

606

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

607

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

608

C₃H₇SH

1-Propanethiol

prsh

609

CH₃CHSHCH₃

2-Propanethiol

isoprsh

610

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

611

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

612

Na₂F₂

Sodium Fluoride Dimer

na2f2

613

Na₂Cl₂

Disodium dichloride

na2cl2

614

C₂F₂

difluoroacetylene

c2f2

615

C₂Cl₂

dichloroacetylene

c2cl2

616

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

617

ClNO₂

Nitryl chloride

clno2

618

BrONO

Bromine nitrite

brono

619

N₂F₂

(Z)-Difluorodiazene

n2f2_z

620

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

621

COFCl

Carbonic chloride fluoride

cofcl

622

CCl₂O

Phosgene

cl2co

623

Cl₂CS

Thiophosgene

cl2cs

624

COBr₂

Carbonic dibromide

cobr2

625

BF₃

Borane, trifluoro-

bf3

626

BF₃^-

Borane, trifluoro- anion

bf3-

627

AlF₃

Aluminum trifluoride

alf3

628

AlF₂Cl

Aluminum chloride difluoride

alclf2

629

AlFCl₂

Aluminum dichloride fluoride

alcl2f

630

AlCl₃

Aluminum trichloride

alcl3

631

BBr₃

Boron tribromide

bbr3

632

AlBr₃

Aluminum Bromide

albr3

633

ClO₃

Chlorine trioxide

clo3

634

ClO₃^-

chlorate anion

clo3-

635

BrO₃^-

Bromate anion

bro3-

636

CF₃

Trifluoromethyl radical

cf3

637

CCl₃

Trichloromethyl radical

ccl3

638

CCl₃^-

Trichloromethyl anion

ccl3-

639

CCl₃⁺

Trichloromethyl cation

ccl3+

640

SiCl₃

trichlorosilyl radical

sicl3

641

SiCl₃⁺

trichlorosilyl cation

sicl3+

642

FOOF

Perfluoroperoxide

foof

643

F₂SO

Thionyl Fluoride

f2so

644

FSSF

Difluorodisulfane

fssf

645

S₂F₂

Thio-thionyl fluoride

s2f2

646

SOCl₂

thionyl chloride

socl2

647

SeOCl₂

selenium oxychloride

seocl2

648

NF₃^-

Nitrogen trifluoride anion

nf3-

649

NF₃⁺

Nitrogen trifluoride cation

nf3+

650

PF₃

Phosphorus trifluoride

pf3

651

AsF₃

Arsenic trifluoride

asf3

652

PCl₃

Phosphorus trichloride

pcl3

653

SbF₃

Antimony Trifluoride

sbf3

654

SbCl₃

Antimony Trichloride

sbcl3

655

PBr₃

Phosphorus tribromide

pbr3

656

AsBr₃

Arsenic tribromide

asbr3

657

NI₃

Nitrogen triiodide

ni3

658

PI₃

Phosphorus triiodide

pi3

659

ClSSCl

Disulfur dichloride

s2cl2

660

BrF₃

Bromine trifluoride

brf3

661

IF₃

iodone trifluoride

if3

662

CHF₂Cl

difluorochloromethane

chf2cl

663

CHFCl₂

fluorodichloromethane

chfcl2

664

CDCl₃

trichloromethane-d

cdcl3

665

SiHCl₃

Trichlorosilane

sihcl3

666

CHF₂I

difluoroiodomethane

chf2i

667

CHFClI

fluorochloroiodomethane

chfcli

668

CHCl₂I

dichloroiodomethane

chcl2i

669

CHClBr₂

Methane, dibromochloro-

chclbr2

670

CHBr₃

bromoform

chbr3

671

CHI₃

Iodoform

chi3

672

C₂H₂F₂

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

c2h2f2e

673

C₂H₂F₂

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

c2h2f2z

674

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

675

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

676

CHClCHCl

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

chclchcle

677

CHClCHCl

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

chclchclz

678

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

679

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

680

CH₃COF

Acetyl fluoride

ch3cof

681

CH₂ClCHO

chloroacetaldehyde

ch2clcho

682

CH₃COCl

Acetyl Chloride

ch3cocl

683

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

684

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

685

CH₂CFCH₃

2-fluoropropene

2fpro

686

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

687

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

688

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

689

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

690

CH₃CH₂CH₂Br

n-propyl bromide

prbr

691

CH₃CHBrCH₃

i-propyl bromide

iprbr

692

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

693

C₅H₅

cyclopentadienyl radical

c5h5

694

C₅H₅^-

cylopentadienyl anion

c5h5-

695

C₅H₆

1,3-Cyclopentadiene

c542927

696

C₅H₆

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

c78808

697

C₅H₆

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

c2004695

698

C₅H₆

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

c1574409

699

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

700

C₅H₆

Cyclopropylacetylene

c6746947

701

C₅H₇

1,3-pentadienyl radical

pdyl

702

C₅H₇

cyclopentenyl radical

cpyl

703

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

704

C₅H₈

1,2-Pentadiene

c591957

705

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

706

C₅H₈

1,3-Pentadiene, (E)-

c2004708

707

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

708

C₅H₈

1,4-Pentadiene

c591935

709

C₅H₈

1-pentyne

a1pentyne

710

C₅H₈

2,3-Pentadiene

c591968

711

C₅H₈

Cyclobutane, methylene-

c1120565

712

C₅H₈

Cyclopentene

c142290

713

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

714

C₅H₁₀

1-Butene, 2-methyl-

c563462

715

C₅H₁₀

2-Butene, 2-methyl-

c513359

716

C₅H₁₀

2-Pentene, (E)-

c646048

717

C₅H₁₀

2-Pentene, (Z)-

c627203

718

C₅H₁₀

Cyclopentane

c287923

719

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

720

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

721

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

722

C₅H₁₂

Butane, 2-methyl-

buta2

723

C₅H₁₂

Pentane

pentane

724

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

725

Si(CH₃)₄

tetramethylsilane

tms

726

N₂O₃

Dinitrogen trioxide

n2o3

727

C₃H₂N₂

Malononitrile

c3h2n2

728

C₂H₃N₃

1H-1,2,4-Triazole

c288880

729

C₃H₄N₂

1H-Pyrazole

1hpyraz

730

C₄H₅N

(E)-2-Butenenitrile

c627269

731

C₄H₅N

(Z)-2-Butenenitrile

c1190767

732

C₄H₅N

2H-pyrrole

pyrrole2

733

C₄H₅N

3H-pyrrole

pyrrole3

734

C₄H₅N

Cyclopropanecarbonitrile

c5500210

735

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

736

C₃H₆N₂

3-Aminopropionitrile

c151188

737

C₅H₈

Bicyclo[2.1.0]pentane

c185944

738

C₅H₈

Spiropentane

c157404

739

C₄H₉N

Cyclobutylamine

cbam

740

C₄H₉N

Pyrrolidine

pyrrolidine

741

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

742

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

743

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

744

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

745

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

746

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

747

C₃O₂⁺

Carbon suboxide cation

c3o2+

748

CaCO₃

Calcium Carbonate

caco3

749

ONONO

Nitrosyl nitrite

onono

750

PO₄^---

phosphate

po4---

751

SO₄^--

sulfate

so4--

752

HOONO₂

peroxy nitric acid

hoono2

753

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

754

C₃H₂O₂

Propiolic acid

c3h2o2

755

CHOCOOH

oxo acetic acid

oaa

756

H₂SO₄

Sulfuric acid

h2so4

757

H₂SeO₄

Selenic acid

h2seo4

758

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

759

CH₃NO₃

Methyl nitrate

ch3no3

760

H₃PO₄

Phosphoric Acid

h3po4

761

C₄H₄O⁺

Furan cation

furan+

762

C₄H₄S

Thiophene

furans

763

C₃H₄O₂

β–Propiolactone

beta

764

C₃H₄O₂

2-Propenoic acid

propenoic2

765

C₃H₄O₂

Methyl glyoxal

megly

766

C₃H₄O₂

propanedial

767

C₃H₄O₂

propenalol

768

HOCHCCHOH

allenediol

aldiol

769

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

770

C₂H₄O₃

trioxolane124

triox

771

HOCH₂COOH

Hydroxyacetic acid

hac

772

CH₂CHCONH₂

Acrylamide

c79061

773

CH₅N₃S

Hydrazinecarbothioamide

c79196

774

H₂NCH₂COOH

Glycine

glycine

775

C₄H₆O

cis-2-butenal

butenal2c

776

C₄H₆O

Cyclobutanone

cbutone

777

C₄H₆O

Furan, 2,3-dihydro-

furan23h

778

C₄H₆O

Furan, 2,5-dihydro-

furan25h

779

CH₂CHOCHCH₂

Vinyl ether

vinylether

780

CHOCHCHCH₃

2-Butenal

butenal2

781

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

782

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

783

C₂H₆N₂O

Urea, methyl-

c598505

784

C₃H₆O₂

1,3-Dioxolane

dioxolane

785

CH₃COOCH₃

methyl acetate

aame

786

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

787

C₃H₇NO

dimethylformamide

dmf

788

C₃H₇NO

Propanamide

propanam

789

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

790

C₄H₈O

Cyclobutanol

c2919235

791

C₄H₈O

Furan, tetrahydro-

thf

792

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

793

CH₃COCH₂CH₃

2-Butanone

buta2one

794

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

795

CHOCH₂CH₂CH₃

Butanal

butanal

796

C₃H₈O₂

1,3-Propanediol

c504632

797

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

798

C₃H₈O₂

Methane, dimethoxy-

c109875

799

C₃H₈O₂

Propylene glycol

c57556

800

C₃H₈S₂

1,3-Propanedithiol

c109808

801

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

802

C₄H₁₀O

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

butanol2

803

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

804

C₄H₁₀O

Propane, 2-methoxy-

c598538

805

C₄H₁₀O⁺

1-Butanol cation

butanol1+

806

C₂H₅SC₂H₅

Diethyl sulfide

etset

807

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

808

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

809

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

810

FNO₃

Fluorine nitrate

fno3

811

ClONO₂

Chlorine nitrate

clono2

812

TiCl₄

Titanium tetrachloride

ticl4

813

ClO₄^-

perchlorate anion

clo4-

814

BF₄^-

tetrafluoroboron anion

bf4-

815

ClFO₃

Perchloryl fluoride

clfo3

816

SO₂F₂

Sulfuryl fluoride

so2f2

817

SO₂Cl₂

Sulfuryl chloride

so2cl2

818

F₃NO

Nitrogen trifluoride oxide

f3no

819

F₃PO

Phosphoryl fluoride

pf3o

820

Cl₃PO

Phosphoryl chloride

pcl3o

821

CF₄

Carbon tetrafluoride

cf4

822

SiF₄

Silicon tetrafluoride

sif4

823

CFCl₃

Trichloromonofluoromethane

cfcl3

824

CCl₄⁺

Carbon tetrachloride cation

ccl4+

825

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

826

SiCl₄

Silane, tetrachloro-

sicl4

827

CF₃I

trifluoroiodomethane

cf3i

828

CBrCl₃

Methane, bromotrichloro-

cbrcl3

829

GeCl₄

Germanium Tetrachloride

gecl4

830

CCl₃I

trichloroiodomethane

ccl3i

831

CFClBrI

fluorochlorobromoiodomethane

cfclbri

832

CF₂I₂

difluorodiiodomethane

cf2i2

833

CBr₄

Carbon tetrabromide

cbr4

834

CCl₂I₂

dichlorodiiodomethane

ccl2i2

835

CBr₃I

tribromoiododmethane

cbr3i

836

CI₄

tetraiodomethane

ci4

837

SiI₄

silicon tetraiodide

sii4

838

C₂HF₃

Trifluoroethylene

c2hf3

839

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

840

CHClCCl₂

Trichloroethylene

chclccl2

841

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

842

HClO₄

perchloric acid

hclo4

843

HSO₃F

Fluorosulfonic acid

hso3f

844

CF₃OH

trifluoromethanol

cf3oh

845

CHClCCHCl

1,3-dichloroallene

chclcchcl

846

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

847

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

848

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

849

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

850

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

851

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

852

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

853

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

854

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

855

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

856

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

857

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

858

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

859

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

860

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

861

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

862

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

863

CH₃CClCHCH₃

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

bute2cl2e

864

CH₃CClCHCH₃

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

bute2cl2z

865

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

866

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

867

C₄H₉F

1-fluorobutane

butaf1

868

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

869

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

870

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

871

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

872

XeF₄

Xenon tetrafluoride

xef4

873

C₆H₄

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

c6h4e

874

C₆H₄

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

c6h4z

875

C₆H₄

Benzyne

benzyne

876

C₆H₅

phenyl

877

C₆H₅^-

phenyl anion

phenyl-

878

C₆H₆

2,4-Hexadiyne

hexadiyne

879

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

880

C₆H₆⁺

Benzene cation

c6h6+

881

C₆H₈

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

c821078

882

C₆H₈

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

hexatri135

883

C₆H₈

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

hetr234c

884

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

885

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

886

C₆H₈

3-Methylenecyclopentene

c930267

887

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

888

C₆H₈

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

c30830207

889

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

890

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

891

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

892

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

893

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

894

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

895

C₆H₁₀

1-Hexyne

hexyne1

896

C₆H₁₀

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

hexdi24ee

897

C₆H₁₀

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

hexdi24ez

898

C₆H₁₀

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

hexdi24zz

899

C₆H₁₀

2-Hexyne

c764352

900

C₆H₁₀

cyclohexene

901

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

902

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

903

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

904

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

905

C₆H₁₂

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

dmcb12t

906

C₆H₁₂

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

dmcb13t

907

C₆H₁₂

(E)-2-Hexene

e2hexene

908

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

909

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

910

C₆H₁₂

(Z)-hex-2-ene

z2hexene

911

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

912

C₆H₁₂

3-methylenepentane

c760214

913

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

914

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

915

C₆H₁₂

Cyclohexane

cyclohexane

916

C₆H₁₂

Cyclopentane, methyl-

c96377

917

C₆H₁₂

Ethylcyclobutane

c4806615

918

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

919

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

920

C₆H₁₄

Hexane

hexane

921

C₆H₁₄

Pentane, 2-methyl-

penta2

922

C₆H₁₄

Pentane, 3-methyl-

penta3

923

C₄N₂

2-Butynedinitrile

c4n2

924

C₂H₂N₄

sym-tetrazine

ttz

925

C₃H₃N₃

1,3,5-Triazine

triazine135

926

CH₃N₅

5-Aminotetrazole

c4418615

927

C₄H₄N₂

1,3-Diazine

diazine13

928

C₄H₄N₂

Pyrazine

pyrazine

929

C₄H₄N₂

Pyridazine

pyridazine

930

C₄H₄N₂

Succinonitrile

c110612

931

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

932

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

933

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

934

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

935

C₅H₅N

E-2,4-pentadienenitrile

bdcn

936

C₅H₅N

Pyridine

pyridine

937

B₃N₃H₆

borazine

938

C₆H₆

Fulvene

fulvene

939

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

940

C₅H₇N

(E)-2-Pentenenitrile

c26294984

941

C₅H₇N

(E)-3-Pentenenitrile

c16529661

942

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

943

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

944

C₅H₇N

Cyclobutanecarbonitrile

c4426113

945

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

946

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

947

C₅H₉N

Pentanenitrile

c110598

948

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

949

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

950

C₅H₁₁N

Cyclopentanamine

cypentam

951

C₅H₁₁N

Piperidine

piper

952

C₄H₁₂N₂

1,2-Butanediamine

c4426486

953

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

954

Li₂CO₃

Lithium Carbonate

li2co3

955

Na₂CO₃

Sodium Carbonate

na2co3

956

C₂O₄^--

oxalate anion

c2o4

957

N₂O₄

Dinitrogen tetroxide

n2o4

958

C₂H₃NO₃

Oxamic acid

oxamic

959

C₄H₄O₂

2(5H)-Furanone

furanone

960

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

961

C₂H₄N₂O₂

Oxalamide

oxalamide

962

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

963

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

964

C₄H₅NO

3-Methylisoxazole

isox3m

965

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

966

C₄H₅NS

4-Methylthiazole

c693958

967

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

968

C₅H₆O

2-methylfuran

furan2m

969

C₅H₆O

3-Methylfuran

furan3m

970

C₅H₆S

Thiophene, 2-methyl-

c554143

971

C₅H₆S

Thiophene, 3-methyl-

c616444

972

C₄H₆O₂

2,3-Butanedione

c431038

973

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

974

C₄H₆O₂

Crotonic Acid

crot

975

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

976

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

977

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

978

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

979

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

980

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

981

C₄H₆OS

Vinyl sulfoxide

c1115157

982

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

983

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

984

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

985

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

986

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

987

C₄H₇NO

2-Pyrrolidinone

c616455

988

C₄H₇NO

Ethoxyacetonitrile

etoaccn

989

C₄H₇NO

Methacrylamide

c79390

990

C₄H₇NO

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

c1120645

991

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

992

C₃H₇ONO

Propyl nitrite

prono

993

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

994

CH₃CH(NH₂)COOH

Alanine

alanine

995

CH₃NHCH₂COOH

Sarcosine

sarcosine

996

NH₂CH₂CH₂COOH

β–alanine

betaalanine

997

NH₂COOC₂H₅

Urethane

urethane

998

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

999

C₅H₈O

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

c1487156

1000

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1001

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1002

C₄H₈O₂

1,3-Dioxane

dioxan13

1003

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1004

C₄H₈O₂

1,4-Dioxane

dioxan14

1005

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1006

C₄H₈OS

s-Ethyl thioacetate

c625605

1007

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1008

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1009

C₄H₉NO

Butanamide

c541355

1010

C₄H₉NO

Propanamide, 2-methyl-

c563837

1011

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1012

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1013

C₅H₁₀O

2-Pentanone

mpk

1014

C₅H₁₀O

Cyclopentanol

c96413

1015

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1016

C₅H₁₀O

Pentanal

pal

1017

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1018

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1019

C₅H₁₀S

Cyclopentanethiol

c1679078

1020

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1021

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1022

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1023

C₄H₁₀O₂

1,3-Butanediol

budiol13

1024

C₄H₁₀O₂

1,4-Butanediol

budiol14

1025

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1026

C₄H₁₀OS

Diethyl sulfoxide

c70291

1027

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1028

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1029

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1030

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1031

C₅H₁₂O

1-Pentanol

pentanol1

1032

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1033

C₅H₁₂O

2-Pentanol

peol2

1034

C₅H₁₂O

3-Pentanol

pentan3ol

1035

C₅H₁₂O

Butane, 1-methoxy-

meobu

1036

C₅H₁₂O

Propane, 1-ethoxy-

proet

1037

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1038

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1039

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1040

C₅H₁₂S

1-Pentanethiol

c110667

1041

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1042

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1043

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1044

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1045

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1046

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1047

C₅H₁₂S

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

c6163640

1048

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1049

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1050

B₂F₄

Diboron tetrafluoride

b2f4

1051

C₂F₄

Tetrafluoroethylene

c2f4

1052

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1053

C₂FCl₃

fluorotrichloroethene

c2fcl3

1054

C₂Cl₄

Tetrachloroethylene

c2cl4

1055

AsF₅

Arsenic pentafluoride

asf5

1056

PCl₅

Phosphorus pentachloride

pcl5

1057

SbCl₅

Antimony pentachloride

sbcl5

1058

BrF₅

bromine pentafluoride

brf5

1059

ClF₅

chlorinepentafluoride

clf5

1060

IF₅

pentafluoroiodine

if5

1061

CF₃CHO

trifluoroacetaldehyde

cf3cho

1062

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1063

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1064

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1065

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1066

CF₃COOH

trifluoroacetic acid

cf3cooh

1067

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1068

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1069

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1070

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1071

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1072

C₄H₈Cl₂

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

c2211678

1073

C₄H₈Cl₂

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

c4028562

1074

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1075

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1076

C₆H₅CH₂

benzyl radical

benzyl

1077

C₆H₅CH₃

toluene

1078

C₇H₈

cycloheptatriene

cht

1079

C₇H₈

Norbornadiene

norbor

1080

C₇H₈

Quadricyclane

qucy

1081

C₇H₁₂

Norbornane

nor

1082

C₇H₁₄

cycloheptane

c7h14

1083

C₇H₁₆

2-methylhexane

2mhex

1084

C₇H₁₆

3-methylhexane

hex3m

1085

C₇H₁₆

heptane

1086

C₆H₇N

2-Methylpyridine

1087

C₆H₅NH₂

aniline

1088

C₆H₁₃N

2-Methylpiperidine

pip2m

1089

C₆H₁₃N

cyclohexanamine

cham

1090

C₆H₁₅N

triethylamine

tea

1091

N₂O₅

Dinitrogen pentoxide

n2o5

1092

C₄H₂O₃

Maleic Anhydride

malan

1093

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1094

C₆H₅O

phenoxy radical

phenoxy

1095

C₅H₅NO

2(1H)-Pyridinone

c72762006

1096

C₅H₅NO

2(3H)-Pyridinone

c9000048

1097

C₅H₅NO

2(5H)-Pyridinone

c9000037

1098

C₅H₅NO

2-Pyridinol

c109104

1099

C₅H₅NO

3(2H)-Pyridinone

c9000004

1100

C₅H₅NO

3(4H)-Pyridinone

c9000026

1101

C₅H₅NO

3(6H)-Pyridinone

c9000015

1102

C₅H₅NO

3-Pyridinol

c109002

1103

C₅H₅NO

4(1H)-Pryidinone

c9000060

1104

C₅H₅NO

4(3H)-Pryidinone

c9000059

1105

C₅H₅NO

4-Pyridinol

c626642

1106

C₆H₅OH

phenol

1107

C₆H₆O

2,4-Cyclohexadienone

c24599573

1108

C₆H₅SH

Benzenethiol

phsh

1109

C₄H₈O₂S

Sulfolane

sulfolane

1110

CH(C₂H₃)₃

trivinyl methane

tvm

1111

C₆H₁₀O

cyclohexanone

chexo

1112

C₆H₁₂O

hexanal

c6h12o

1113

C₃H₇OC₃H₇

di-n-propyl ether

propr

1114

CF₃COF

trifluoroacetyl fluoride

cf3cof

1115

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1116

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1117

CF₃CHCl₂

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

cf3chcl2

1118

CHCl₂CClF₂

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

chcl2cclf2

1119

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1120

C₆H₅F

Fluorobenzene

bzf

1121

C₆H₅Cl

chlorobenzene

bzcl

1122

C₆H₅Br

bromobenzene

bzbr

1123

C₆H₅CCH

phenylacetylene

phac

1124

C₈H₆

benzocyclobutadiene

bcbd

1125

C₈H₆

Pentalene

pentalene

1126

C₆H₅CHCH₂

Styrene

styrene

1127

C₈H₈

cyclooctatetraene

cot

1128

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1129

CH₃C₆H₄CH₃

meta-xylene

mxylene

1130

CH₃C₆H₄CH₃

paraxylene

pxylene

1131

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1132

C₈H₁₆

cyclooctane

cyclooct

1133

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1134

C₈H₁₈

Octane

c8h18

1135

C₆H₅CN

phenyl cyanide

phcn

1136

C₄O₄^--

squarate dianion

c4o4--

1137

S₈

Octasulfur

1138

C₆H₄O₂

parabenzoquinone

pbq

1139

C₄H₄N₂O₂

Uracil

uracil

1140

C₆H₅OCH₃

Anisole

anisole

1141

C₆H₁₂O₂

Methyl pivalate

c598981

1142

C₆H₁₂O₂

Hexanoic acid

hexa

1143

C₄F₄

tetrafluorcyclobutadiene

c4f4

1144

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1145

CF₂ClCF₂Cl

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

cf2clcf2cl

1146

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1147

CF₂ClCFCl₂

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

cf2clcfcl2

1148

CF₃CCl₃

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

cf3ccl3

1149

C₂F₆

hexafluoroethane

c2f6

1150

IF₇

Iodine heptafluoride

if7

1151

C₆H₄F₂

metadifluorobenzene

mdfb

1152

C₆H₄F₂

orthodifluorobenzene

odfb

1153

C₉H₈

Indene

indene

1154

C₉H₈

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

snt

1155

C₉H₁₂

n-propyl benzene

prbz

1156

C₉H₂₀

Nonane

nonane

1157

C₅H₄N₄

purine

1158

C₈H₇N

Indole

indole

1159

C₆H₅NO₂

Nitrobenzene

c6h5no2

1160

C₆H₅COOH

benzoic acid

benzo

1161

CH₃COC₆H₅

acetophenone

acph

1162

C₃Cl₃N₃

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

c3cl3n3

1163

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1164

C₁₀H₁₆

adamantane

1165

C₆N₄

Tetracyanoethylene

tcne

1166

C₄F₆

perfluorobutadiene

c4f6

1167

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1168

C₃F₈

perfluoropropane

c3f8

1169

Fe(CO)₅

Iron pentacarbonyl

ipc

1170

Fe(C₅H₅)₂

ferrocene

fecp2

1171

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1172

C₁₂H₈

Acenaphthylene

acenaph

1173

C₁₂H₁₀

biphenyl

1174

C₁₂H₁₀

Heptalene

heptalene

1175

C₆H₁₂O₆

Inositol

inositol

1176

C₆F₆

hexafluorobenzene

c6f6

1177

C₁₄H₁₀

Anthracene

anth

1178

C₁₄H₁₀

Phenanthrene

phenanthrene

1179

C₁₆H₁₀

Pyrene

pyrene

1180

C₁₈H₁₂

Tetracene

tetracene

1181

C₂₄H₁₂

Coronene

coronene

1182

C₆₀

Buckminsterfullerene

c60

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