CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP /6-31G(2df,p)

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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	K	Potassium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	KH	Potassium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Mg	Magnesium atom	¹S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	TiH	Titanium monohydride	⁴Φ	C_∞v
22	ZnH⁺	Zinc, protonated
23	BeH₂⁺	Beryllium dihydride cation
24	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
25	B	Boron atom	²P	K_h
26	Al	Aluminum atom	²P	K_h
27	Al^-	Aluminum atom anion	³P	K_h
28	Al⁺	Aluminum atom cation	¹S	K_h
29	Sc	Scandium atom	²D	K_h
30	Sc⁺	Scandium cation	³D	K_h
31	Ga	Gallium atom	²P
32	Ga^-	Gallium atom anion	³P	O_h
33	Ga⁺	Gallium atom cation	¹S
34	BH	Boron monohydride	¹Σ	C_∞v
35	BH	Boron monohydride	³Π	C_∞v
36	ScH	Scandium monohydride	¹Σ	C_∞v
37	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
38	GaH	Gallium monohydride	¹Σ	C_∞v
39	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
40	BH₃⁺	boron trihydride cation	²B₂	C_2v
41	BH₃⁺	boron trihydride cation		C_2v
42	AlH₃	aluminum trihydride	¹A₁^'	D_3h
43	AlH₃^-	aluminum trihydride anion		C_3v
44	ScH₃	Scandium trihydride	¹A₁^'	D_3h
45	ScH₃	Scandium trihydride	¹A₁	C_3v
46	BH₄	borohydride	²B₂	C_2v
47	BH₄^-	borohydride anion	¹A₁	T_d
48	C	Carbon atom	³P₀	K_h
49	C^-	Carbon atom anion	²D	K_h
50	Si	Silicon atom	³P	K_h
51	Si	Silicon atom	¹S	K_h
52	Si^-	Silicon atom anion	⁴S	K_h
53	Ge	Germanium atom	³P	K_h
54	Ge^-	Germanium anion	⁴S	K_h
55	Ge⁺	Germanium cation	²P	K_h
56	CH	Methylidyne	²Π_1/2	C_∞v
57	SiH	Silylidyne	²Π	C_∞v
58	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
59	GeH	germylidene	²Π	C_∞v
60	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
61	CH₂	Methylene	³B₁	C_2v
62	CH₂	Methylene	³Σ_G	D_∞h
63	CH₂	Methylene	¹A₁	C_2v
64	CH₂^-	methylene anion	²B₁	C_2v
65	CH₂⁺	methylene cation	²A₁	C_2v
66	CH₂⁺	methylene cation	²Π	D_∞h
67	GeH₂	germylene	¹A₁	C_2v
68	CH₃	Methyl radical	²A₁	D_3h
69	CH₃^-	methyl anion	¹A₁	C_3v
70	CH₃⁺	methyl cation	¹A₁^'	D_3h
71	SiH₃	Silyl radical	²A₁	C_3v
72	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
73	GeH₃	Germyl radical	²A₁	C_3v
74	GeH₃⁺	germyl cation	¹A₁^'	D_3h
75	CH₄	Methane	¹A₁	T_d
76	CH₄^-	Methane anion	²A₁	T_d
77	CH₄^-	Methane anion	²A₁	C_3v
78	SiH₂D₂	silane-d2
79	SiH₄	Silane	¹A₁	T_d
80	GeH₄	Germane	¹A₁	T_d
81	SiH₅⁺	Silane, protonated
82	N	Nitrogen atom	⁴S	K_h
83	P	Phosphorus atom	⁴S	K_h
84	V	Vanadium atom	⁴F	K_h
85	V⁺	Vanadium atom cation	⁵D	K_h
86	As	Arsenic atomic	⁴S	K_h
87	As^-	Arsenic anion	³P	K_h
88	As⁺	Arsenic cation	³P	K_h
89	PH	phosphorus monohydride	³Σ^-	C_∞v
90	AsH	Arsenic monohydride	³Σ	C_∞v
91	NH₂	Amino radical	²B₁	C_2v
92	NH₂⁺	Amino cation	³B₁	C_2v
93	NH₂⁺	Amino cation	¹A₁	C_2v
94	NH₃	Ammonia	¹A₁	C_3v
95	NH₃^-	Ammonia anion	²A₁	C_3v
96	NH₃⁺	ammonia cation	²A₂^"	D_3h
97	PH₃	Phosphine	¹A₁	C_3v
98	PH₃⁺	Phosphine cation	²A₁	C_3v
99	AsH₃	Arsine	¹A₁	C_3v
100	AsH₃⁺	Arsine cation	²A₁	C_3v
101	AsH₄⁺	Arsonium
102	NH₄	Ammonium radical
103	NH₄⁺	ammonium cation	¹A₁	T_d
104	PH₄	Phosphoranyl radical
105	PH₄⁺	phosphonium cation
106	O	Oxygen atom	³S	K_h
107	S	Sulfur atom	³P	K_h
108	S	Sulfur atom
109	S^-	Sulfur atom anion	²P	K_h
110	S⁺	Sulfur atom cation	⁴S	K_h
111	Se	Selenium atom	³P	K_h
112	Se^-	Selenium atom anion	²P	K_h
113	Se⁺	Selenium atom cation	⁴S	K_h
114	OH	Hydroxyl radical	²Π	C_∞v
115	OH^-	hydroxide anion	¹Σ	C_∞v
116	OH⁺	hydoxyl cation	³Σ	C_∞v
117	DS	Mercapto-d	²Π	C_∞v
118	HS	Mercapto radical	²Π	C_∞v
119	HS^-	mercapto anion	¹Σ	C_∞v
120	HS⁺	sulfur monohydride cation	³Σ	C_∞v
121	CrH	Chromium hydride	⁶Σ	C_∞v
122	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
123	HSe	Selenium monohydride	²Π	C_∞v
124	HSe^-	selenium monohydride anion	¹Σ	C_∞v
125	HSe⁺	selenium monohydride cation	³Σ	C_∞v
126	D₂O	Deuterium oxide	¹A₁	C_2v
127	H₂O	Water	¹A₁	C_2v
128	H₂O^-	water anion	²A₁	C_2v
129	H₂O^-	water anion	²A^'	C_s
130	H₂O⁺	water cation	²B₁	C_2v
131	HDO	Water-d1	¹A₁	C_2v
132	H₂S	Hydrogen sulfide	¹A₁	C_2v
133	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
134	H₂Se	Hydrogen selenide	¹A₁	C_2v
135	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
136	H₃O⁺	hydronium cation	¹A₁	C_3v
137	H₃S⁺	Sulfonium cation	¹A₁	C_3v
138	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
139	F	Fluorine atom	²P	K_h
140	F^-	Fluorine atom anion	¹S	K_h
141	F⁺	Fluorine atom cation	³S	K_h
142	F⁺	Fluorine atom cation	¹D	K_h
143	Cl	Chlorine atom	²P	K_h
144	Cl^-	Chlorine atom anion	¹S	K_h
145	Cl⁺	Chlorine atom cation	³P	K_h
146	Cl⁺	Chlorine atom cation	¹D	K_h
147	Br	Bromine atom	²P	K_h
148	Br^-	Bromine atom anion	¹S	K_h
149	Br⁺	Bromine atom cation	³P	K_h
150	HF	Hydrogen fluoride	¹Σ	C_∞v
151	HF^-	hydrogen fluoride anion	²Σ	C_∞v
152	HF⁺	hydrogen fluoride cation	²Π	C_∞v
153	HCl	Hydrogen chloride	¹Σ	C_∞v
154	HCl^-	hydrogen chloride anion	²Σ	C_∞v
155	HCl⁺	hydrogen chloride cation	²Π	C_∞v
156	HBr	hydrogen bromide	¹Σ	C_∞v
157	HBr^-	hydrogen bromide anion	²Σ	C_∞v
158	HBr⁺	hydrogen bromide cation	²Π	C_∞v
159	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
160	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
161	Ne	Neon atom	¹S	K_h
162	Ne	Neon atom
163	Kr	Krypton atom	¹S	K_h
164	Kr⁺	Krypton cation	²P	K_h
165	HeLi⁺	Helium Lithium cation
166	NeH	neon hydrogen	²Σ	C_∞v
167	ArH⁺	Argon hydride cation	¹Σ	C_∞v
168	KrH⁺	Protonated Krypton	¹Σ	C_∞v
169	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
170	NaLi	lithium sodium	¹Σ	C_∞v
171	Na₂	Sodium diatomic	¹Σ_g	D_∞h
172	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
173	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
174	NaK⁺	Sodium Potassium diatomic cation		1
175	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
176	BeMg	Beryllium Magnesium	¹Σ	C_∞v
177	LiB	Lithium boride	³Π	C_∞v
178	LiAl	Lithium Aluminum
179	NaAl	Sodium aluminum	¹Σ	C_∞v
180	BeB	Beryllium monoboride	²Π	C_∞v
181	B₂	Boron diatomic	³Σ_g	D_∞h
182	B₂	Boron diatomic	¹Σ_g	D_∞h
183	B₂	Boron diatomic	⁵Σ_u	D_∞h
184	B₂⁺	Boron diatomic cation	²Π	D_∞h
185	BAl	Boron Aluminum	³Σ	C_∞v
186	BGa	Boron Gallium	³Σ	C_∞v
187	AlGa	Aluminum Gallium	³Σ	C_∞v
188	AlGa	Aluminum Gallium	¹Σ	C_∞v
189	Ga₂	Gallium diatomic	³P_iu
190	HBBH	Diborane(2)	³Σ_G	D_∞h
191	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
192	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
193	B₂H₆	Diborane	¹A_g	D_2h
194	B₂H₆⁺	Diborane cation
195	Al₂H₆	dialane	¹A_G	D_2h
196	Ga₂H₆	digallane	¹A_G	D_2h
197	BeC	Beryllium Carbide	³Σ^-	C_∞v
198	BeC	Beryllium Carbide
199	CaC	Calcium monocarbide
200	AlC	Aluminum carbide	⁴Σ	C_∞v
201	BSi	Boron silicide	⁴Σ	C_∞v
202	BSi	Boron silicide	²Σ	C_∞v
203	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
204	C₂	Carbon diatomic	³Σ_g^-
205	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
206	SiC	silicon monocarbide	³Σ	C_∞v
207	SiC	silicon monocarbide	¹Σ	C_∞v
208	GeC	Germanium monocarbide	¹Σ	C_∞v
209	SiGe	Silicon Germanium
210	C₂H	Ethynyl radical	²Σ	C_∞v
211	C₂H^-	Ethynyl anion	¹Σ	C_∞v
212	C₂H₂	Acetylene	¹Σ_g	D_∞h
213	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
214	C₂H₂⁺	acetylene cation
215	H₂CC^-	vinylidene anion
216	HCCH^-	acetylene anion
217	HCCH^-	acetylene anion
218	Si₂H₂	disilyne
219	Si₂H₂	disilyne
220	Si₂H₂	disilyne
221	Si₂H₂	disilyne
222	CH₃Li	methyl lithium	¹A₁	C_3v
223	CH₂BH	methyleneborane	¹A₁	C_2v
224	C₂H₃	vinyl	²A^'	C_s
225	C₂H₃^-	vinyl anion	¹A^'	C_s
226	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
227	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
228	C₂H₄	Ethylene	¹A_g	D_2h
229	C₂H₄^-	Ethylene anion	²A_g	C_2h
230	C₂H₄⁺	Ethylene cation	²B₃	D₂
231	Si₂H₄	Disilene
232	Si₂H₄	Disilene
233	Si₂H₄	Disilene
234	CH₃BH₂	methylborane	¹A^'	C_s
235	C₂H₅	Ethyl radical	²A^'	C_s
236	C₂H₅^-	Ethyl anion	¹A^'	C_s
237	C₂H₆	Ethane	¹A_1g	D_3d
238	C₂H₆⁺	ethane cation	²A_g	C_i
239	Si₂H₆	disilane	¹E_u	D_3d
240	GeH₃CH₃	methyl germane	¹A₁	C_3v
241	LiN	Lithium Nitride	³Σ	C_∞v
242	LiP	Lithium monophosphide
243	LiP	Lithium monophosphide
244	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
245	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
246	MgN	Magnesium Nitride
247	MgN	Magnesium Nitride
248	BP	Boron monophosphide	³Π	C_∞v
249	BP	Boron monophosphide	¹Σ	C_∞v
250	AlP	Aluminum monophosphide	³Σ	C_∞v
251	AlP	Aluminum monophosphide	³Π	C_∞v
252	AlP	Aluminum monophosphide	¹Σ	C_∞v
253	GaP	Gallium monophosphide	³Σ	C_∞v
254	GaP	Gallium monophosphide	¹Σ	C_∞v
255	GaAs	Gallium arsenide	³Π
256	GaAs	Gallium arsenide	¹Σ
257	BN	boron nitride	³Π	C_∞v
258	BN	boron nitride	¹Σ	C_∞v
259	CN	Cyano radical	²Σ	C_∞v
260	CN^-	cyanide anion	¹Σ	C_∞v
261	SiP	Silicon monophosphide	²Π	C_∞v
262	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
263	N₂	Nitrogen diatomic
264	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
265	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
266	PN	Phosphorus mononitride	¹Σ	C_∞v
267	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
268	HNC	hydrogen isocyanide	¹Σ	C_∞v
269	HCN	Hydrogen cyanide	¹Σ	C_∞v
270	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
271	HNC⁺	hydrogen isocyanide cation
272	HCP	Phosphaethyne	¹Σ	C_∞v
273	HCP⁺	Phosphaethyne cation
274	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
275	LiNH₂	lithium amide
276	HBNH	Boranimine	¹Σ	C_∞v
277	H₂NN	Isodiazene
278	N₂H₂	(E)-diazene	¹A_g	C_2h
279	N₂H₂	(Z)-Diazene	¹A₁	C_2v
280	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
281	CH₂NH	Methanimine	¹A^'	C_s
282	CH₂NH⁺	Methanimine cation
283	CHNH₂	aminomethylene
284	CHNH₂⁺	Aminocarbene cation
285	CH₂PH	Phosphaethene	¹A^'	C_s
286	BH₂NH₂	Boranamine
287	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
288	N₂H₄	Hydrazine	¹A	C₂
289	N₂H₄⁺	hydrazine cation	²A_G	C_2h
290	CH₃NH₂	methyl amine	¹A^'	C_s
291	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
292	CH₃PH₂	Methyl phosphine	¹A^'	C_s
293	SiH₃NH₂	Silane, amino
294	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
295	BH₃PH₃	borane phosphine
296	BH₃NH₃	borane ammonia	¹A₁	C_3v
297	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
298	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
299	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
300	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
301	N₂H₇⁺	ammonia ammonium dimer
302	LiO	lithium oxide	²Σ	C_∞v
303	LiS	Lithium monosulfide	²Π	C_∞v
304	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
305	NaO	sodium monoxide	²Σ	C_∞v
306	KO	Potassium monoxide	²Σ	C_∞v
307	KO⁺	Potassium monoxide cation	³Σ	C_∞v
308	NaS	Sodium sulfide	²Π	C_∞v
309	LiSe	Lithium monoselenide
310	CaO	Calcium monoxide	¹Σ	C_∞v
311	CaS	Calcium sulfide	¹Σ	C_∞v
312	BO	boron monoxide	²Σ	C_∞v
313	ScO	Scandium monoxide	²Σ	C_∞v
314	GaO	Gallium monoxide	²Σ	C_∞v
315	GaS	Gallium monosulfide
316	CO	Carbon monoxide	¹Σ	C_∞v
317	CO^-	carbon monoxide anion	²Π	C_∞v
318	CO⁺	carbon monoxide cation	²Σ	C_∞v
319	CS	carbon monosulfide	¹Σ	C_∞v
320	SiO	Silicon monoxide	¹Σ	C_∞v
321	SiS	silicon monosulfide	¹Σ	C_∞v
322	TiO	Titanium monoxide	³Δ	C_∞v
323	CSe	Carbon monoselenide	¹Σ	C_∞v
324	GeO	Germanium monoxide	¹Σ	C_∞v
325	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
326	GeS	Germanium monosulfide	¹Σ	C_∞v
327	SiSe	Silicon Monoselenide
328	SiSe⁺	Silicon Monoselenide cation
329	GeSe	Germanium monoselenide
330	NO	Nitric oxide	²Π	C_∞v
331	NO^-	nitric oxide anion	³Σ	C_∞v
332	NO⁺	nitric oxide cation	¹Σ	C_∞v
333	NS	Mononitrogen monosulfide	²Π	C_∞v
334	PO	Phosphorus monoxide	²Π	C_∞v
335	PS	phosphorus sulfide	²Σ	C_∞v
336	VO	Vanadium monoxide	⁴Σ^-
337	NSe	Nitrogen monoselenide	²Π	C_∞v
338	AsS	Arsenic monosulfide	²Π	C_∞v
339	PSe	Phosphorus monoselenide	²Π	C_∞v
340	AsSe	Arsenic monoselenide	²Π	C_∞v
341	O₂	Oxygen diatomic	³Σ_g	D_∞h
342	O₂^-	oxygen diatomic anion	²Π	D_∞h
343	O₂^--	dioxygen dianion
344	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
345	SO	Sulfur monoxide	³Σ	C_∞v
346	SO	Sulfur monoxide	¹Σ	C_∞v
347	SO⁺	sulfur monoxide cation	²Π	C_∞v
348	S₂	Sulfur diatomic	³Σ_g	D_∞h
349	SeO	Selenium monoxide	³Σ	C_∞v
350	Se₂	Selenium diatomic	³Σ_g	D_∞h
351	LiOH	lithium hydroxide	¹Σ	C_∞v
352	KOH	Potassium hydroxide	¹Σ	C_∞v
353	BeOH	beryllium monohydroxide	²A^'	C_s
354	BeOH	beryllium monohydroxide	²Σ	C_∞v
355	HBO	Boron hydride oxide	¹Σ	C_∞v
356	HBS	hydrogen boron sulfide	¹Σ	C_∞v
357	COH	Hydroxymethylidyne
358	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
359	HCO	Formyl radical	²A^'	C_s
360	HCO^-	formyl anion	¹A^'	C_s
361	HCO⁺	Formyl cation	¹Σ	C_∞v
362	HNO	Nitrosyl hydride	¹A^'	C_s
363	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
364	NOH	Hydroxyimidogen	³A^"	C_s
365	NOH⁺	O-protonated nitric oxide	²A^'	C_s
366	HO₂	Hydroperoxy radical	²A^"	C_s
367	HO₂⁺	Hydroperoxy cation	³A^"	C_s
368	HSO⁺	Sulfur Monoxide, S-protonated
369	SOH	Sulfur Hydroxide
370	SOH⁺	Sulfur Monoxide, protonated
371	H₂CO	Formaldehyde	¹A₁	C_2v
372	H₂CO^-	formaldehyde anion	²A^'	C_s
373	H₂CO^-	formaldehyde anion
374	H₂CO⁺	formaldehyde cation	²B₂	C_2v
375	H₂CS	Thioformaldehyde	¹A₁	C_2v
376	H₂CS^-	thioformaldehyde anion
377	H₂CS^-	thioformaldehyde anion
378	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
379	H₂CSe	Selenoformaldehyde
380	H₂NO	nitroxide	²B₁	C_2v
381	H₂NO	nitroxide	²A^'	C_s
382	H₂O₂	Hydrogen peroxide	¹A	C₂
383	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
384	H₂OO	water oxide
385	HOSH	hydrogen thioperoxide
386	H₂S₂	Disulfane	¹A	C₂
387	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
388	H₂Se₂	hydrogen diselenide
389	CH₂OH	Hydroxymethyl radical	²A	C₁
390	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
391	CH₃O^-	methoxy anion	¹A₁	C_3v
392	CH₃O⁺	Methoxy cation	³A₁	C_3v
393	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
394	NH₂OH	hydroxylamine	¹A^'	C_s
395	NH₂OH⁺	Hydroxylamine cation
396	NH₂SH	Thiohydroxylamine
397	NH₂SH	Thiohydroxylamine
398	NH₃S	sulfidoazane
399	CH₃OH	Methyl alcohol	¹A^'	C_s
400	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
401	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
402	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
403	CH₃SH	Methanethiol	¹A^'	C_s
404	CH₃SH⁺	Methanethiol cation	²A^"	C_s
405	SiH₃OH	silanol
406	CH₃SeH	Methane selenol	¹A^'	C_s
407	NH₂OH₂⁺	protonated hydroxylamine
408	NH₃OH⁺	N-protonated hydroxylamine
409	H₂OH₂O	water dimer	¹A^'	C_s
410	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
411	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
412	LiF	lithium fluoride	¹Σ	C_∞v
413	LiCl	lithium chloride	¹Σ	C_∞v
414	NaF	sodium fluoride	¹Σ	C_∞v
415	NaF⁺	sodium fluoride cation	²Σ	C_∞v
416	NaCl	Sodium Chloride	¹Σ	C_∞v
417	LiBr	Lithium Bromide	¹Σ	C_∞v
418	LiF⁺	lithium fluoride cation	²Π	C_∞v
419	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
420	TiCl	Titanium Monochloride	⁴Σ	C_∞v
421	ZnF	Zinc monofluoride	²Σ	C_∞v
422	CaBr	Calcium monobromide
423	BF	Boron monofluoride	¹Σ	C_∞v
424	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
425	AlCl	Aluminum monochloride	¹Σ	C_∞v
426	ScF	Scandium monofluoride	¹Σ	C_∞v
427	GaF	Gallium monofluoride	¹Σ	C_∞v
428	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
429	AlBr	Aluminum monobromide
430	GaCl	Gallium monochloride	¹Σ_G	C_∞v
431	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
432	GaBr	Gallium monobromide
433	CF	Fluoromethylidyne	²Π	C_∞v
434	SiF	silicon monofluoride	²Π	C_∞v
435	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
436	SiCl	Clorosilylidyne	²Π	C_∞v
437	CBr	Carbon monobromide	²Π	C_∞v
438	GeF	Germanium monofluoride	²Π	C_∞v
439	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
440	GeCl	Germanium monochloride	²Π	C_∞v
441	GeCl⁺	Germanium monochloride cation
442	SiBr	Silicon monobromide	²Π	C_∞v
443	SiBr⁺	Silicon monobromide cation
444	NCl	nitrogen monochloride	³Σ	C_∞v
445	AsF	Arsenic monofluoride	³Σ	C_∞v
446	AsCl	Arsenic monochloride	³Σ	C_∞v
447	PBr	Phosphorus monobromide
448	FO	Oxygen monofluoride	²Π	C_∞v
449	ClO	Monochlorine monoxide	²Π	C_∞v
450	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
451	SF	Monosulfur monofluoride	²Π	C_∞v
452	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
453	SCl	sulfur monochloride	²Π	C_∞v
454	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
455	BrO	Bromine monoxide	²Π	C_∞v
456	BrO⁺	Bromine monoxide cation
457	SeF	Selenium monofluoride	²Π	C_∞v
458	SBr	Sulfur monobromide radical
459	SBr⁺	Sulfur monobromide cation
460	SeCl	Selenium monochloride	²Π	C_∞v
461	SeBr	Selenium monobromide
462	BrCl	Bromine monochloride	¹Σ	C_∞v
463	F₂	Fluorine diatomic	¹Σ_g	D_∞h
464	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
465	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
466	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
467	ClF⁺	clorine monofluoride cation	²Π	C_∞v
468	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
469	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
470	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
471	BrF	Bromine monofluoride	¹Σ	C_∞v
472	Br₂	Bromine diatomic	¹Σ_g	D_∞h
473	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
474	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
475	HCF	Fluoromethylene	¹A^'	C_s
476	HCF	Fluoromethylene	³A^"	C_s
477	HSiF	fluorosilylene
478	HSiCl	Chlorosilylene
479	HSiBr	monobromosilylene
480	HOF	Hypofluorous acid	¹A^'	C_s
481	HOCl	hypochlorous acid	¹A^'	C_s
482	HOCl⁺	hypochlorous acid cation
483	HOBr	Hypobromous acid	¹A^'	C_s
484	F₂H⁺	Fluorine, protonated	¹A^'	C_s
485	ClFH⁺	Chlorine fluoride, F-protonated
486	FClH⁺	Chlorine fluoride, Cl-protonated
487	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
488	CH₂Br	bromomethyl radical
489	CH₂F	fluoromethyl radical	²A	C_s
490	CH₂F⁺	fluoromethyl cation
491	CH₂Cl⁺	chloromethyl cation
492	CH₂Cl	chloromethyl radical	²A^'	C_s
493	CH₂Cl	chloromethyl radical	²B₁	C_2v
494	NH₂Cl	chloramine	¹A^'	C_s
495	CH₃F⁺	methyl fluoride cation
496	CD₃F	methylfluoride-d3	¹A₁	C_3v
497	CH₃F	Methyl fluoride	¹A₁	C_3v
498	CH₃Cl	Methyl chloride	¹A₁	C_3v
499	CH₃Cl⁺	Methyl chloride cation
500	SiH₃F	monofluorosilane	¹A₁	C_3v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

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

100

AsH₃⁺

Arsine cation

²A₁

C_3v

101

AsH₄⁺

Arsonium

102

NH₄

Ammonium radical

103

NH₄⁺

ammonium cation

¹A₁

T_d

104

PH₄

Phosphoranyl radical

105

PH₄⁺

phosphonium cation

106

Oxygen atom

³S

K_h

107

Sulfur atom

³P

K_h

108

Sulfur atom

109

S^-

Sulfur atom anion

²P

K_h

110

S⁺

Sulfur atom cation

⁴S

K_h

111

Selenium atom

³P

K_h

112

Se^-

Selenium atom anion

²P

K_h

113

Se⁺

Selenium atom cation

⁴S

K_h

114

Hydroxyl radical

²Π

C_∞v

115

OH^-

hydroxide anion

¹Σ

C_∞v

116

OH⁺

hydoxyl cation

³Σ

C_∞v

117

Mercapto-d

²Π

C_∞v

118

Mercapto radical

²Π

C_∞v

119

HS^-

mercapto anion

¹Σ

C_∞v

120

HS⁺

sulfur monohydride cation

³Σ

C_∞v

121

CrH

Chromium hydride

⁶Σ

C_∞v

122

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

123

HSe

Selenium monohydride

²Π

C_∞v

124

HSe^-

selenium monohydride anion

¹Σ

C_∞v

125

HSe⁺

selenium monohydride cation

³Σ

C_∞v

126

D₂O

Deuterium oxide

¹A₁

C_2v

127

H₂O

Water

¹A₁

C_2v

128

H₂O^-

water anion

²A₁

C_2v

129

H₂O^-

water anion

²A^'

C_s

130

H₂O⁺

water cation

²B₁

C_2v

131

HDO

Water-d1

¹A₁

C_2v

132

H₂S

Hydrogen sulfide

¹A₁

C_2v

133

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

134

H₂Se

Hydrogen selenide

¹A₁

C_2v

135

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

136

H₃O⁺

hydronium cation

¹A₁

C_3v

137

H₃S⁺

Sulfonium cation

¹A₁

C_3v

138

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

139

Fluorine atom

²P

K_h

140

F^-

Fluorine atom anion

¹S

K_h

141

F⁺

Fluorine atom cation

³S

K_h

142

F⁺

Fluorine atom cation

¹D

K_h

143

Chlorine atom

²P

K_h

144

Cl^-

Chlorine atom anion

¹S

K_h

145

Cl⁺

Chlorine atom cation

³P

K_h

146

Cl⁺

Chlorine atom cation

¹D

K_h

147

Bromine atom

²P

K_h

148

Br^-

Bromine atom anion

¹S

K_h

149

Br⁺

Bromine atom cation

³P

K_h

150

Hydrogen fluoride

¹Σ

C_∞v

151

HF^-

hydrogen fluoride anion

²Σ

C_∞v

152

HF⁺

hydrogen fluoride cation

²Π

C_∞v

153

HCl

Hydrogen chloride

¹Σ

C_∞v

154

HCl^-

hydrogen chloride anion

²Σ

C_∞v

155

HCl⁺

hydrogen chloride cation

²Π

C_∞v

156

HBr

hydrogen bromide

¹Σ

C_∞v

157

HBr^-

hydrogen bromide anion

²Σ

C_∞v

158

HBr⁺

hydrogen bromide cation

²Π

C_∞v

159

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

160

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

161

Neon atom

¹S

K_h

162

Neon atom

163

Krypton atom

¹S

K_h

164

Kr⁺

Krypton cation

²P

K_h

165

HeLi⁺

Helium Lithium cation

166

NeH

neon hydrogen

²Σ

C_∞v

167

ArH⁺

Argon hydride cation

¹Σ

C_∞v

168

KrH⁺

Protonated Krypton

¹Σ

C_∞v

169

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

170

NaLi

lithium sodium

¹Σ

C_∞v

171

Na₂

Sodium diatomic

¹Σ_g

D_∞h

172

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

173

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

174

NaK⁺

Sodium Potassium diatomic cation

175

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

176

BeMg

Beryllium Magnesium

¹Σ

C_∞v

177

LiB

Lithium boride

³Π

C_∞v

178

LiAl

Lithium Aluminum

179

NaAl

Sodium aluminum

¹Σ

C_∞v

180

BeB

Beryllium monoboride

²Π

C_∞v

181

B₂

Boron diatomic

³Σ_g

D_∞h

182

B₂

Boron diatomic

¹Σ_g

D_∞h

183

B₂

Boron diatomic

⁵Σ_u

D_∞h

184

B₂⁺

Boron diatomic cation

²Π

D_∞h

185

BAl

Boron Aluminum

³Σ

C_∞v

186

BGa

Boron Gallium

³Σ

C_∞v

187

AlGa

Aluminum Gallium

³Σ

C_∞v

188

AlGa

Aluminum Gallium

¹Σ

C_∞v

189

Ga₂

Gallium diatomic

³P_iu

190

HBBH

Diborane(2)

³Σ_G

D_∞h

191

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

192

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

193

B₂H₆

Diborane

¹A_g

D_2h

194

B₂H₆⁺

Diborane cation

195

Al₂H₆

dialane

¹A_G

D_2h

196

Ga₂H₆

digallane

¹A_G

D_2h

197

BeC

Beryllium Carbide

³Σ^-

C_∞v

198

BeC

Beryllium Carbide

199

CaC

Calcium monocarbide

200

AlC

Aluminum carbide

⁴Σ

C_∞v

201

BSi

Boron silicide

⁴Σ

C_∞v

202

BSi

Boron silicide

²Σ

C_∞v

203

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

204

C₂

Carbon diatomic

³Σ_g^-

205

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

206

SiC

silicon monocarbide

³Σ

C_∞v

207

SiC

silicon monocarbide

¹Σ

C_∞v

208

GeC

Germanium monocarbide

¹Σ

C_∞v

209

SiGe

Silicon Germanium

210

C₂H

Ethynyl radical

²Σ

C_∞v

211

C₂H^-

Ethynyl anion

¹Σ

C_∞v

212

C₂H₂

Acetylene

¹Σ_g

D_∞h

213

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

214

C₂H₂⁺

acetylene cation

215

H₂CC^-

vinylidene anion

216

HCCH^-

acetylene anion

217

HCCH^-

acetylene anion

218

Si₂H₂

disilyne

219

Si₂H₂

disilyne

220

Si₂H₂

disilyne

221

Si₂H₂

disilyne

222

CH₃Li

methyl lithium

¹A₁

C_3v

223

CH₂BH

methyleneborane

¹A₁

C_2v

224

C₂H₃

vinyl

²A^'

C_s

225

C₂H₃^-

vinyl anion

¹A^'

C_s

226

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

227

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

228

C₂H₄

Ethylene

¹A_g

D_2h

229

C₂H₄^-

Ethylene anion

²A_g

C_2h

230

C₂H₄⁺

Ethylene cation

²B₃

D₂

231

Si₂H₄

Disilene

232

Si₂H₄

Disilene

233

Si₂H₄

Disilene

234

CH₃BH₂

methylborane

¹A^'

C_s

235

C₂H₅

Ethyl radical

²A^'

C_s

236

C₂H₅^-

Ethyl anion

¹A^'

C_s

237

C₂H₆

Ethane

¹A_1g

D_3d

238

C₂H₆⁺

ethane cation

²A_g

C_i

239

Si₂H₆

disilane

¹E_u

D_3d

240

GeH₃CH₃

methyl germane

¹A₁

C_3v

241

LiN

Lithium Nitride

³Σ

C_∞v

242

LiP

Lithium monophosphide

243

LiP

Lithium monophosphide

244

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

245

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

246

MgN

Magnesium Nitride

247

MgN

Magnesium Nitride

248

Boron monophosphide

³Π

C_∞v

249

Boron monophosphide

¹Σ

C_∞v

250

AlP

Aluminum monophosphide

³Σ

C_∞v

251

AlP

Aluminum monophosphide

³Π

C_∞v

252

AlP

Aluminum monophosphide

¹Σ

C_∞v

253

GaP

Gallium monophosphide

³Σ

C_∞v

254

GaP

Gallium monophosphide

¹Σ

C_∞v

255

GaAs

Gallium arsenide

³Π

256

GaAs

Gallium arsenide

¹Σ

257

boron nitride

³Π

C_∞v

258

boron nitride

¹Σ

C_∞v

259

Cyano radical

²Σ

C_∞v

260

CN^-

cyanide anion

¹Σ

C_∞v

261

SiP

Silicon monophosphide

²Π

C_∞v

262

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

263

N₂

Nitrogen diatomic

264

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

265

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

266

Phosphorus mononitride

¹Σ

C_∞v

267

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

268

HNC

hydrogen isocyanide

¹Σ

C_∞v

269

HCN

Hydrogen cyanide

¹Σ

C_∞v

270

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

271

HNC⁺

hydrogen isocyanide cation

272

HCP

Phosphaethyne

¹Σ

C_∞v

273

HCP⁺

Phosphaethyne cation

274

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

275

LiNH₂

lithium amide

276

HBNH

Boranimine

¹Σ

C_∞v

277

H₂NN

Isodiazene

278

N₂H₂

(E)-diazene

¹A_g

C_2h

279

N₂H₂

(Z)-Diazene

¹A₁

C_2v

280

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

281

CH₂NH

Methanimine

¹A^'

C_s

282

CH₂NH⁺

Methanimine cation

283

CHNH₂

aminomethylene

284

CHNH₂⁺

Aminocarbene cation

285

CH₂PH

Phosphaethene

¹A^'

C_s

286

BH₂NH₂

Boranamine

287

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

288

N₂H₄

Hydrazine

¹A

C₂

289

N₂H₄⁺

hydrazine cation

²A_G

C_2h

290

CH₃NH₂

methyl amine

¹A^'

C_s

291

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

292

CH₃PH₂

Methyl phosphine

¹A^'

C_s

293

SiH₃NH₂

Silane, amino

294

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

295

BH₃PH₃

borane phosphine

296

BH₃NH₃

borane ammonia

¹A₁

C_3v

297

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

298

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

299

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

300

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

301

N₂H₇⁺

ammonia ammonium dimer

302

LiO

lithium oxide

²Σ

C_∞v

303

LiS

Lithium monosulfide

²Π

C_∞v

304

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

305

NaO

sodium monoxide

²Σ

C_∞v

306

Potassium monoxide

²Σ

C_∞v

307

KO⁺

Potassium monoxide cation

³Σ

C_∞v

308

NaS

Sodium sulfide

²Π

C_∞v

309

LiSe

Lithium monoselenide

310

CaO

Calcium monoxide

¹Σ

C_∞v

311

CaS

Calcium sulfide

¹Σ

C_∞v

312

boron monoxide

²Σ

C_∞v

313

ScO

Scandium monoxide

²Σ

C_∞v

314

GaO

Gallium monoxide

²Σ

C_∞v

315

GaS

Gallium monosulfide

316

Carbon monoxide

¹Σ

C_∞v

317

CO^-

carbon monoxide anion

²Π

C_∞v

318

CO⁺

carbon monoxide cation

²Σ

C_∞v

319

carbon monosulfide

¹Σ

C_∞v

320

SiO

Silicon monoxide

¹Σ

C_∞v

321

SiS

silicon monosulfide

¹Σ

C_∞v

322

TiO

Titanium monoxide

³Δ

C_∞v

323

CSe

Carbon monoselenide

¹Σ

C_∞v

324

GeO

Germanium monoxide

¹Σ

C_∞v

325

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

326

GeS

Germanium monosulfide

¹Σ

C_∞v

327

SiSe

Silicon Monoselenide

328

SiSe⁺

Silicon Monoselenide cation

329

GeSe

Germanium monoselenide

330

Nitric oxide

²Π

C_∞v

331

NO^-

nitric oxide anion

³Σ

C_∞v

332

NO⁺

nitric oxide cation

¹Σ

C_∞v

333

Mononitrogen monosulfide

²Π

C_∞v

334

Phosphorus monoxide

²Π

C_∞v

335

phosphorus sulfide

²Σ

C_∞v

336

Vanadium monoxide

⁴Σ^-

337

NSe

Nitrogen monoselenide

²Π

C_∞v

338

AsS

Arsenic monosulfide

²Π

C_∞v

339

PSe

Phosphorus monoselenide

²Π

C_∞v

340

AsSe

Arsenic monoselenide

²Π

C_∞v

341

O₂

Oxygen diatomic

³Σ_g

D_∞h

342

O₂^-

oxygen diatomic anion

²Π

D_∞h

343

O₂^--

dioxygen dianion

344

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

345

Sulfur monoxide

³Σ

C_∞v

346

Sulfur monoxide

¹Σ

C_∞v

347

SO⁺

sulfur monoxide cation

²Π

C_∞v

348

S₂

Sulfur diatomic

³Σ_g

D_∞h

349

SeO

Selenium monoxide

³Σ

C_∞v

350

Se₂

Selenium diatomic

³Σ_g

D_∞h

351

LiOH

lithium hydroxide

¹Σ

C_∞v

352

KOH

Potassium hydroxide

¹Σ

C_∞v

353

BeOH

beryllium monohydroxide

²A^'

C_s

354

BeOH

beryllium monohydroxide

²Σ

C_∞v

355

HBO

Boron hydride oxide

¹Σ

C_∞v

356

HBS

hydrogen boron sulfide

¹Σ

C_∞v

357

COH

Hydroxymethylidyne

358

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

359

HCO

Formyl radical

²A^'

C_s

360

HCO^-

formyl anion

¹A^'

C_s

361

HCO⁺

Formyl cation

¹Σ

C_∞v

362

HNO

Nitrosyl hydride

¹A^'

C_s

363

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

364

NOH

Hydroxyimidogen

³A^"

C_s

365

NOH⁺

O-protonated nitric oxide

²A^'

C_s

366

HO₂

Hydroperoxy radical

²A^"

C_s

367

HO₂⁺

Hydroperoxy cation

³A^"

C_s

368

HSO⁺

Sulfur Monoxide, S-protonated

369

SOH

Sulfur Hydroxide

370

SOH⁺

Sulfur Monoxide, protonated

371

H₂CO

Formaldehyde

¹A₁

C_2v

372

H₂CO^-

formaldehyde anion

²A^'

C_s

373

H₂CO^-

formaldehyde anion

374

H₂CO⁺

formaldehyde cation

²B₂

C_2v

375

H₂CS

Thioformaldehyde

¹A₁

C_2v

376

H₂CS^-

thioformaldehyde anion

377

H₂CS^-

thioformaldehyde anion

378

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

379

H₂CSe

Selenoformaldehyde

380

H₂NO

nitroxide

²B₁

C_2v

381

H₂NO

nitroxide

²A^'

C_s

382

H₂O₂

Hydrogen peroxide

¹A

C₂

383

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

384

H₂OO

water oxide

385

HOSH

hydrogen thioperoxide

386

H₂S₂

Disulfane

¹A

C₂

387

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

388

H₂Se₂

hydrogen diselenide

389

CH₂OH

Hydroxymethyl radical

²A

C₁

390

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

391

CH₃O^-

methoxy anion

¹A₁

C_3v

392

CH₃O⁺

Methoxy cation

³A₁

C_3v

393

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

394

NH₂OH

hydroxylamine

¹A^'

C_s

395

NH₂OH⁺

Hydroxylamine cation

396

NH₂SH

Thiohydroxylamine

397

NH₂SH

Thiohydroxylamine

398

NH₃S

sulfidoazane

399

CH₃OH

Methyl alcohol

¹A^'

C_s

400

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

401

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

402

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

403

CH₃SH

Methanethiol

¹A^'

C_s

404

CH₃SH⁺

Methanethiol cation

²A^"

C_s

405

SiH₃OH

silanol

406

CH₃SeH

Methane selenol

¹A^'

C_s

407

NH₂OH₂⁺

protonated hydroxylamine

408

NH₃OH⁺

N-protonated hydroxylamine

409

H₂OH₂O

water dimer

¹A^'

C_s

410

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

411

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

412

LiF

lithium fluoride

¹Σ

C_∞v

413

LiCl

lithium chloride

¹Σ

C_∞v

414

NaF

sodium fluoride

¹Σ

C_∞v

415

NaF⁺

sodium fluoride cation

²Σ

C_∞v

416

NaCl

Sodium Chloride

¹Σ

C_∞v

417

LiBr

Lithium Bromide

¹Σ

C_∞v

418

LiF⁺

lithium fluoride cation

²Π

C_∞v

419

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

420

TiCl

Titanium Monochloride

⁴Σ

C_∞v

421

ZnF

Zinc monofluoride

²Σ

C_∞v

422

CaBr

Calcium monobromide

423

Boron monofluoride

¹Σ

C_∞v

424

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

425

AlCl

Aluminum monochloride

¹Σ

C_∞v

426

ScF

Scandium monofluoride

¹Σ

C_∞v

427

GaF

Gallium monofluoride

¹Σ

C_∞v

428

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

429

AlBr

Aluminum monobromide

430

GaCl

Gallium monochloride

¹Σ_G

C_∞v

431

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

432

GaBr

Gallium monobromide

433

Fluoromethylidyne

²Π

C_∞v

434

SiF

silicon monofluoride

²Π

C_∞v

435

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

436

SiCl

Clorosilylidyne

²Π

C_∞v

437

CBr

Carbon monobromide

²Π

C_∞v

438

GeF

Germanium monofluoride

²Π

C_∞v

439

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

440

GeCl

Germanium monochloride

²Π

C_∞v

441

GeCl⁺

Germanium monochloride cation

442

SiBr

Silicon monobromide

²Π

C_∞v

443

SiBr⁺

Silicon monobromide cation

444

NCl

nitrogen monochloride

³Σ

C_∞v

445

AsF

Arsenic monofluoride

³Σ

C_∞v

446

AsCl

Arsenic monochloride

³Σ

C_∞v

447

PBr

Phosphorus monobromide

448

Oxygen monofluoride

²Π

C_∞v

449

ClO

Monochlorine monoxide

²Π

C_∞v

450

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

451

Monosulfur monofluoride

²Π

C_∞v

452

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

453

SCl

sulfur monochloride

²Π

C_∞v

454

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

455

BrO

Bromine monoxide

²Π

C_∞v

456

BrO⁺

Bromine monoxide cation

457

SeF

Selenium monofluoride

²Π

C_∞v

458

SBr

Sulfur monobromide radical

459

SBr⁺

Sulfur monobromide cation

460

SeCl

Selenium monochloride

²Π

C_∞v

461

SeBr

Selenium monobromide

462

BrCl

Bromine monochloride

¹Σ

C_∞v

463

F₂

Fluorine diatomic

¹Σ_g

D_∞h

464

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

465

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

466

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

467

ClF⁺

clorine monofluoride cation

²Π

C_∞v

468

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

469

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

470

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

471

BrF

Bromine monofluoride

¹Σ

C_∞v

472

Br₂

Bromine diatomic

¹Σ_g

D_∞h

473

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

474

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

475

HCF

Fluoromethylene

¹A^'

C_s

476

HCF

Fluoromethylene

³A^"

C_s

477

HSiF

fluorosilylene

478

HSiCl

Chlorosilylene

479

HSiBr

monobromosilylene

480

HOF

Hypofluorous acid

¹A^'

C_s

481

HOCl

hypochlorous acid

¹A^'

C_s

482

HOCl⁺

hypochlorous acid cation

483

HOBr

Hypobromous acid

¹A^'

C_s

484

F₂H⁺

Fluorine, protonated

¹A^'

C_s

485

ClFH⁺

Chlorine fluoride, F-protonated

486

FClH⁺

Chlorine fluoride, Cl-protonated

487

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

488

CH₂Br

bromomethyl radical

489

CH₂F

fluoromethyl radical

²A

C_s

490

CH₂F⁺

fluoromethyl cation

491

CH₂Cl⁺

chloromethyl cation

492

CH₂Cl

chloromethyl radical

²A^'

C_s

493

CH₂Cl

chloromethyl radical

²B₁

C_2v

494

NH₂Cl

chloramine

¹A^'

C_s

495

CH₃F⁺

methyl fluoride cation

496

CD₃F

methylfluoride-d3

¹A₁

C_3v

497

CH₃F

Methyl fluoride

¹A₁

C_3v

498

CH₃Cl

Methyl chloride

¹A₁

C_3v

499

CH₃Cl⁺

Methyl chloride cation

500

SiH₃F

monofluorosilane

¹A₁

C_3v

501

SiH₃Cl

chlorosilane

¹A₁

C₁

502

CH₃Br

methyl bromide

¹A₁

C_3v

503

GeH₃F

monofluorogermane

504

GeH₃Cl

monochlorogermane

505

SiH₃Br

bromosilane

¹A₁

C_3v

506

NH₃Cl⁺

protonated monochloroammonia

507

CH₃ClH⁺

methyl chloride, protonated

508

NH₄Cl

Ammonium chloride

509

LiNe⁺

Lithium Neon cation

510

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

511

Ar₂

Argon diatomic

¹S_g

D_∞h

512

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

513

Li₃

Lithium trimer

²B₂

C_2v

514

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

515

C₃

carbon trimer

¹Σ_g

D_∞h

516

C₃

carbon trimer

¹A₁

C_2v

517

SiC₂

Silicon dicarbide

518

C₃H₃

cyclopropenyl radical

²A^'

C_s

519

C₃H₄

cyclopropene

¹A₁

C_2v

520

CH₂CCH₂

allene

¹A₁

D_2d

521

CH₃CCH

propyne

¹A^'

C_3v

522

C₃H₅

Allyl radical

²A₂

C_2v

523

C₃H₅

Allyl radical

²A^"

C_s

524

C₃H₆

Cyclopropane

¹A₁^'

D_3h

525

CH₂CHCH₃

Propene

¹A^'

C_s

526

C₃H₇

n-Propyl radical

²A^"

C₁

527

C₃H₇⁺

cyclopropane, protonated

528

CH₃CHCH₃

Isopropyl radical

²A

C₂

529

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

530

C₃H₈

Propane

¹A₁

C_2v

531

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

532

Si₃H₈

trisilane

533

LiCN

lithium cyanide

¹Σ

C*V LiCN

534

LiCN

lithium cyanide

¹A^'

C_s

535

LiCN

lithium cyanide

¹Σ

C*V LiNC

536

NaCN

Sodium Cyanide

¹Σ

C_∞v

537

NaCN

Sodium Cyanide

¹A

C_s

538

NaCN

Sodium Cyanide

¹Σ

C_∞v

539

KCN

Potassium cyanide

¹Σ

C_∞v

540

KCN

Potassium cyanide

¹Σ

C_∞v

541

KCN

Potassium cyanide

¹A^'

C_s

542

ZnCN

Zinc monocyanide

²Σ

C_∞v

543

ZnNC

Zinc isocyanide

²Σ

C_∞v

544

AlCN

Aluminum monocyanide

545

AlNC

Aluminum isocyanide

546

CNN

Diazocarbene

547

N₃

azide radical

²Π_g

D_∞h

548

N₃⁺

azide cation

³Σ_g

D_∞h

549

N₃⁺

azide cation

³Σ

C_∞v

550

HCCN

cyanomethylene

³A^"

C_s

551

HCCN

cyanomethylene

³Σ

C_∞v

552

HCCN

cyanomethylene

553

HN₃

hydrogen azide

¹A^'

C_s

554

HN₃⁺

Hydrazoic acid cation

555

HNCNH

diiminomethane

¹A

C₂

556

NH₂CN

cyanamide

¹A₁

C_2v

557

HNNNH⁺

1,2-Triazadienium

558

NH₂NN⁺

hydrazoic acid, protonated

559

CH₃CN

Acetonitrile

¹A₁

C_3v

560

CH₃CN^-

acetonitrile anion

²E

C_3v

561

CH₃CN^-

acetonitrile anion

²A^'

C_s

562

CH₃NC

methyl isocyanide

¹A₁

C_3v

563

CHNCH₂

2H-Azirine

564

CHNHCH

1H-Azirine

565

H₂CCNH

Ethenimine

566

H₂CNCH

methyleneaminomethylene

567

HCCNH₂

Ethynamine

568

HCNCH₂⁺

2H-Azirine cation

569

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

570

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

571

NH₂CNH⁺

cyanamide, cn protonated

572

NH₃CN⁺

cyanamide, amine protonated

573

CH₂CHNH

vinylazine

²A^"

CS cis

574

CH₂CHNH

vinylazine

²A^"

CS trans

575

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

576

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

577

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

578

CH₃CH₂NH₂

Ethylamine

579

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

580

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

581

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

582

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

583

Li₂O

dilithium oxide

¹Σ_g

D_∞h

584

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

585

Li₂S

dilithium sulfide

¹A₁

C_2v

586

Na₂O

disodium monoxide

¹Σ_g

Linear

587

Na₂O

disodium monoxide

¹A₁

C_2v

588

Na₂S

Sodium sulfide

589

Na₂S

Sodium sulfide

590

LiO₂

Lithium dioxide

591

NaO₂

Sodium superoxide

592

CCO

Dicarbon monoxide

³Σ

C_∞v

593

CCO

Dicarbon monoxide

¹Π

C_∞v

594

NCO

isocyanato radical

²Π

C_∞v

595

N₂O

Nitrous oxide

¹Σ

C_∞v

596

N₂O^-

Nitrous oxide anion

²A^'

C_s

597

CO₂

Carbon dioxide

¹Σ_g

D_∞h

598

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

599

OCS

Carbonyl sulfide

¹Σ

C_∞v

600

CS₂

Carbon disulfide

¹Σ_g

D_∞h

601

CS₂^-

Carbon disulfide anion

²A₁

C_2v

602

TiO₂

Titanium dioxide

¹A₁

C_2v

603

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

604

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

605

OCSe

Carbonyl selenide

¹Σ

C_∞v

606

SCSe

Carbon sulfide selenide

607

CSe₂

Carbon diselenide

¹A₁

D_∞h

608

NO₂

Nitrogen dioxide

²A₁

C_2v

609

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

610

NSO

sulfinyl amidogen

611

SNO

Nitrogen oxide sulfide

612

O₃

Ozone

¹A₁

C_s

613

SO₂

Sulfur dioxide

¹A₁

C_2v

614

SSO

Disulfur monoxide

¹A^'

C_s

615

S₃

Sulfur trimer

¹A₁

C_2v

616

S₃

Sulfur trimer

617

S₃⁺

Sulfur trimer cation

²B₂

C_2v

618

SeO₂

Selenium dioxide

¹A₁

C_2v

619

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

620

HCCO

ketenyl radical

²Π

C_∞v

621

HCCO

ketenyl radical

²A^"

C_s

622

HCNO

fulminic acid

¹Σ

C_∞v

623

HCNO

fulminic acid

¹A^'

C_s

624

HNCS

Isothiocyanic acid

625

HSCN

thiocyanic acid

¹A^'

C_s

626

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

627

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

628

HOCO

Hydrocarboxyl radical

¹A^'

cis

629

HOCO

Hydrocarboxyl radical

¹A^'

trans

630

O₃H⁺

protonated ozone

¹A^'

C_s

631

O₃H⁺

protonated ozone

632

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

633

C₂H₂O

Oxirene

¹A₁

C_2v

634

CH₂CO

Ketene

¹A₁

C_2v

635

CH₂CS

Thioketene

636

Be(OH)₂

Beryllium hydroxide

637

Be(OH)₂

Beryllium hydroxide

638

NH₂NO

Nitrosamide

¹A

C₁

639

CH₂O₂

Dioxirane

¹A₁

C_2v

640

H₂COO

Dioxymethyl radical

²A^'

C_s

641

H₂COO⁺

dioxymethyl cation

²A^'

C_s

642

HCOOH

Formic acid

¹A^'

C_s

643

HCOOH

Formic acid

644

HSSSH

trisulfane

¹A^'

C_s

645

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

646

BH₃CO

Borane carbonyl

¹A₁

C_3v

647

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

648

CH₂COH⁺

ketene, protonated

649

CH₂NOH

formaldoxime

¹A^'

C_s

650

CH₃NO

nitrosomethane

¹A^'

C_s

651

CHONH₂

formamide

¹A^'

Planar

652

CHONH₂

formamide

¹A

Non-Planar

653

CNOH₃

1,2-oxaziridine

¹A

C₁

654

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

655

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

656

CHSNH₂

thioformamide

657

NHCHSH

Methanimidothioic acid

658

C₂H₄O

Ethylene oxide

¹A₁

C_2v

659

C₂H₄O⁺

ethylene oxide cation

660

CH₃CHO

Acetaldehyde

¹A^'

C_s

661

CH₃CHO⁺

acetaldehyde cation

662

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

663

C₂H₄S

Thiirane

¹A₁

C_2v

664

CH₂CHSH

Ethenethiol

665

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

666

NH₂CHOH⁺

Formamide, O-protonated

667

CH₃SSH

Hydrogen methyl disulfide

668

HSCH₂SH

Methanedithiol

669

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

670

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

671

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

672

NH₂CH₂OH

aminomethanol

673

CH₃CH₂OH

Ethanol

¹A^'

C_s

674

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

675

CH₃CH₂SH

ethanethiol

¹A^'

C_s

676

CH₃CH₂SH

ethanethiol

¹A

C₁

677

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

678

CH₃SCH₃⁺

dimethyl sulfide cation

679

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

680

CuF₂

Copper difluoride

²Π_g

D_∞h

681

CNF

iso cyanogen fluoride

¹Σ

C_∞v

682

FCN

Cyanogen fluoride

¹Σ

C_∞v

683

ClCN

chlorocyanogen

¹Σ

C_∞v

684

BrCN

Cyanogen bromide

¹Σ

C_∞v

685

FBO

Boron monofluoride monoxide

686

BeBr₂

Beryllium bromide

687

CaBr₂

Calcium dibromide

688

FCO

Carbonyl fluoride

²A^'

C_s

689

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

690

ClCO

carbonyl monochloride

²A^'

C_s

691

BF₂

Boron difluoride radical

²A₁

C_2v

692

FNO

Nitrosyl fluoride

¹A^'

C_s

693

ClNO

Nitrosyl chloride

¹A^'

C_s

694

FNS

Thionitrosyl fluoride

¹A^'

C_s

695

FSN

Thiazyl fluoride

¹A^'

C_s

696

OPCl

Phosphorus oxychloride

697

CF₂

Difluoromethylene

¹A₁

D_∞h

698

CFCl

chlorofluoromethylene

¹A^'

C_s

699

SiF₂

Silicon difluoride

¹A₁

C_2v

700

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

701

GeF₂

Germanium difluoride

¹A₁

C_2v

702

GeCl₂

Germanium dichloride

¹A₁

C_2v

703

CBr₂

dibromomethylene

¹A₁

C_2v

704

CBr₂

dibromomethylene

³B₁

C_2v

705

FOO⁺

Fluorine dioxide cation

706

OClO

Chlorine dioxide

²B₁

D_∞h

707

OClO^-

Chlorine dioxide anion

¹A^'

C_s

708

ClSO

Sulfur chloride oxide

²A^"

C_s

709

BrOO

Bromine dioxide

710

OBrO

Bromine dioxide radical

²B₁

C_2v

711

PF₂

Phosphorus difluoride

712

PF₂⁺

Phosphorus difluoride cation

713

FClO

chlorosyl fluoride

¹A^'

C_s

714

F₂O

Difluorine monoxide

¹A₁

C_2v

715

ClOF

Chlorine hypofluorite

¹A^'

C_s

716

SF₂

sulfur difluoride

¹A₁

C_2v

717

SCl₂

Sulfur dichloride

¹A₁

C_2v

718

SeF₂

Selenium difluoride

719

SeCl₂

Selenium Dichloride

720

SBr₂

Sulfur dibromide

721

SeBr₂

Selenium dibromide

722

Br₃^-

tribromide anion

723

SFCl

Sulfur chloride fluoride

724

HCCF

Fluoroacetylene

¹Σ

C_∞v

725

HCCCl

Chloroacetylene

¹Σ

C_∞v

726

HCCBr

bromoacetylene

¹Σ

C_∞v

727

HFCO

formyl fluoride

¹A^'

C_s

728

HFCO⁺

formyl fluoride cation

²A^'

C_s

729

CHCl₂

dichloromethyl radical

²B₁

C_2v

730

CHCl₂

dichloromethyl radical

²A^'

C_s

731

CHF₂

difluoromethyl radical

²A

C_s

732

CHF₂⁺

difluoromethyl cation

733

CHFCl

Chlorofluoromethyl radical

734

CHFCl⁺

Chlorofluoromethyl cation

735

CHCl₂⁺

dichloromethyl cation

736

CHBr₂

dibromomethyl radical

737

NHF₂

difluoramine

738

NHCl₂

dichloroamine

739

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

740

CH₂FCl

fluorochloromethane

¹A^'

C_s

741

SiH₂F₂

difluorosilane

742

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

743

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

744

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

745

CH₂Br₂

dibromomethane

¹A₁

C_2v

746

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

747

CH₃MgBr

Methyl Magnesium Bromide

748

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

749

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

750

C₂H₃Br

vinyl bromide

¹A^'

C_s

751

CH₂FOH

fluoromethanol

752

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

753

CHClCH₃

1-chloroethyl radical

²A

C₁

754

C₂H₅F

fluoroethane

¹A^'

C_s

755

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

756

C₂H₅Br

Ethyl bromide

¹A^'

C_s

757

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

758

C₄

Carbon tetramer

³Σ_g

D_∞h

759

C₄

Carbon tetramer

760

C₄H₂

Diacetylene

¹Σ_g

D_∞h

761

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

762

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

763

C₄H₄

Tetrahedrane

764

C₄H₆

1-Methylcyclopropene

¹A

C₁

765

C₄H₆

Cyclobutene

¹A₁

C_2v

766

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

767

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

768

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

769

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

770

C₄H₈

methylcyclopropane

¹A^'

C_s

771

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

772

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

773

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

774

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

775

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

776

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

777

Li₃N

trilithium nitride

¹A^'

D_3h

778

Li₃N

trilithium nitride

¹A₁

C_3v

779

C₂N₂

Cyanogen

¹Σ_g

D_∞h

780

As₄

Arsenic tetramer

¹A₁

T_d

781

HCCCN

Cyanoacetylene

¹Σ

C_∞v

782

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

783

H₂CNCN

cyanamide, methylene

784

HNCCNH

Ethenediimine

785

C₃H₃N

acrylonitrile

¹A^'

C_s

786

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

787

CH₃N₃

methyl azide

¹A^'

C_s

788

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

789

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

790

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

791

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

792

C₂H₅CN

ethyl cyanide

¹A^'

C_s

793

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

794

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

795

H₂NCHCHNH₂

diaminoethylene

796

C₃H₇N

Cyclopropylamine

¹A^'

C₁

797

CH₇N₃

triaminomethane

798

C₄H₈

cyclobutane

¹A₁

D_2d

799

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

800

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

801

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

802

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

803

N(SiH₃)₃

trisilylamine

804

(CH₃)₃NH⁺

protonated trimethyl amine

805

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

806

K₂O₂

dipotassium dioxide

807

C₃O

Tricarbon monoxide

¹Σ

C_∞v

808

ONNO

NO dimer

¹A_g

trans C2H

809

ONNO

NO dimer

¹A₁

cis C2V

810

S₂N₂

Disulfur dinitride

¹A_G

D_2h

811

CS₃^--

Carbonotrithioate

812

NO₃^-

nitrate anion

¹A₁^'

D_3h

813

SO₃

Sulfur trioxide

¹A₁^'

D_3h

814

SO₃^--

Sulfate dianion

815

S₄

Sulfur tetramer

816

S₄

Sulfur tetramer

817

S₄

Sulfur tetramer

818

HNO₃

Nitric acid

¹A^'

C_s

819

NH₂NO₂

nitramide

¹A^'

C_s

820

C₃H₂O

Propadienal

821

C₃H₂O

Propadienal

822

C₂H₂O₂

Ethanedial

¹A_g

C_2h

823

H₂SO₃

Sulfurous acid

¹A^'

C_s

824

C₂H₃NO

Nitrosoethylene

825

CH₃NCO

methylisocyante

826

HOCH₂CN

cyanomethanol

827

CH₃NO₂

Methane, nitro-

¹A^'

C_s

828

CH₃ONO

Methyl nitrite

¹A^'

C₁

829

NH₂COOH

Carbamic acid

¹A^'

C_s

830

NH₂COOH

Carbamic acid

¹A

C₁

831

H₃AlO₃

Aluminum hydroxide

832

C₃H₄O

Cyclopropanone

¹A₁

C_2v

833

CH₂CHCHO

Acrolein

¹A^'

C_s

834

CH₂CHCHO

Acrolein

835

NH₂CONH₂

Urea

¹A

C₂

836

NH₂CONH₂

Urea

¹A₁

C_2v

837

CH₃COOH

Acetic acid

¹A^'

C_s

838

CH₃OCHO

methyl formate

¹A^'

C_s

839

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

840

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

841

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

842

CH₃COCH₂

Acetonyl radical

²A^"

C_s

843

CH₂C(OH)NH₂

1-amino vinyl alchohol

844

CH₃C(OH)=NH

Ethaninidic acid

845

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

846

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

847

CH₃CONH₂

Acetamide

¹A^'

C₁

848

HCONHCH₃

N-methylformamide

¹A^'

CS cis

849

HCONHCH₃

N-methylformamide

¹A^'

CS trans

850

CH₃CSNH₂

Ethanethioamide

851

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

852

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

853

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

854

C₃H₅OH

Cyclopropanol

¹A

C₁

855

C₃H₆O

2-Propen-1-ol

¹A

C₁

856

C₃H₆O

Acetone enol

¹A^'

C_s

857

C₃H₆O

Oxetane

¹A₁

C_2v

858

C₃H₆O

Oxetane

¹A^'

C_s

859

C₃H₆O

Propylene oxide

¹A

C₁

860

CH₃CH₂CHO

Propanal

¹A^'

C_s

861

CH₃COCH₃

Acetone

¹A₁

C_2v

862

C₃H₆S

Thietane

¹A^'

C_s

863

C₃H₆S

Thiirane, methyl-

¹A

C₁

864

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

865

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

866

C₃H₇OH

1-Propanol

¹A^'

C_s

867

C₃H₇OH

1-Propanol

868

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

869

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

870

Li₂F₂

Lithium fluoride dimer

871

FNO₂

Nitryl fluoride

¹A₁

C_2v

872

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

873

ClNO₂

Nitryl chloride

¹A₁

C_2v

874

ClONO

chlorine nitrite

¹A^'

CS cis

875

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

876

CF₂O

Carbonic difluoride

¹A₁

C_2v

877

CF₂O⁺

Carbonic difluoride cation

878

CCl₂O

Phosgene

¹A₁

C_2v

879

BF₃⁺

boron trifluoride cation

²B₂

C_2v

880

BF₃⁺

boron trifluoride cation

881

BClF₂

Chlorodifluoroborane

882

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

883

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

884

BCl₃⁺

Boron Trichloride cation

885

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

886

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

887

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

888

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

889

CF₂Cl

difluorochloromethyl radical

890

SiF₃

Silicon trifluoride radical

²A₁

C_3v

891

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

892

CFCl₂

dichlorofluoromethyl radical

893

CBr₃

tribromomethyl radical

894

FOOF

Perfluoroperoxide

¹A

C₂

895

ClO₂F

Chloryl fluoride

¹A^'

C_s

896

ClOOCl

Dichlorine dioxide

¹A

C₂

897

SOCl₂

thionyl chloride

¹A^'

C_s

898

SSCl₂

Thiothionyl chloride

899

NF₃

Nitrogen trifluoride

¹A₁

C_3v

900

PF₃

Phosphorus trifluoride

¹A₁

C_3v

901

NCl₃

nitrogen trichloride

¹A₁

C_3v

902

AsF₃

Arsenic trifluoride

¹A₁

C_3v

903

PCl₃

Phosphorus trichloride

¹A₁

C_3v

904

AsCl₃

Arsenous trichloride

¹A₁

C_3v

905

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

906

PBr₃

Phosphorus tribromide

¹A₁

C_3v

907

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

908

ClF₃

Chlorine trifluoride

¹A₁

C_2v

909

HClO₃

Chloric Acid

¹A^'

C_s

910

HClO₃

Chloric Acid

¹A

C₁

911

CHF₃

Methane, trifluoro-

¹A₁

C_3v

912

SiHF₃

trifluorosilane

913

CHFCl₂

fluorodichloromethane

¹A^'

C_s

914

CHCl₃

Chloroform

¹A₁

C_3v

915

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

916

SiHCl₃

Trichlorosilane

¹A₁

C_3v

917

CHFClBr

fluorochlorobromomethane

¹A

C₁

918

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

919

CHBr₂F

dibromofluoromethane

920

CHBr₃

bromoform

¹A₁

C_3v

921

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

922

AsF₃H⁺

Arsenic trifluoride, protonated

923

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

924

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

925

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

926

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

927

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

928

CHClCHCl

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

¹A₁

C_2v

929

CHBrCHBr

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

930

CHBrCHBr

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

931

CH₃COF

Acetyl fluoride

¹A^'

NULL

932

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

933

CH₃COCl

Acetyl Chloride

¹A^'

C_s

934

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

935

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

936

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

937

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

938

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

939

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

940

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

941

CH₂BrCH₂Cl

1-bromo-2-chloroethane

942

CH₂BrCH₂Cl

1-bromo-2-chloroethane

943

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

944

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

945

CH₂CHCH₂F

Allyl Fluoride

946

CH₂CHCH₂F

Allyl Fluoride

947

CH₃CHCHF

trans-1-Fluoro-1-propene

948

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

949

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

950

CH₂FCH₂OH

2-fluoroethanol

951

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

952

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

953

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

954

CH₂FCH₂CH₃

1-Fluoropropane

955

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

956

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

957

B₅H₉

pentaborane9

958

C₅H₄

pentatetraene

959

C₅H₆

Propellane

¹A₁

D_3h

960

C₅H₈

Bicyclo[1.1.1]pentane

961

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

962

CH₂N₄

1H-Tetrazole

¹A^'

C_s

963

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

964

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

965

C₄H₄N

pyrrolide radical

²A₂

C_2v

966

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

967

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

968

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

969

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

970

C₄H₅N

Pyrrole

¹A₁

C_2v

971

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

972

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

973

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

974

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

975

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

976

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

977

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

978

B₂O₃

diboron trioxide

979

B₂O₃

diboron trioxide

980

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

981

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

982

HOONO₂

peroxy nitric acid

¹A

C₁

983

HSO₄^-

bisulfate anion

¹A^'

C_s

984

CHOOCHO

diformyl ether

985

C₃H₃NO

Isoxazole

¹A^'

C_s

986

C₃H₃NO

Oxazole

¹A^'

C_s

987

C₃H₃NS

Thiazole

988

C₄H₄O

Furan

¹A₁

C₂

989

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

990

C₄H₄Se

selenophene

991

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

992

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

993

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

994

CH₂CHSCHCH₂

Divinyl sulfide

995

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

996

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

997

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

998

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

999

C₄H₁₀O

1-Butanol

¹A^'

C_s

1000

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1001

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1002

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1003

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1004

C₄H₉SH

1-Butanethiol

1005

BrONO₂

Bromine nitrate

¹A^'

C_s

1006

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1007

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1008

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1009

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1010

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1011

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1012

CCl₄

Carbon tetrachloride

¹A₁

T_d

1013

CBrCl₂F

bromodichlorofluoromethane

1014

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1015

CBr₂ClF

dibromochlorofluoromethane

1016

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1017

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1018

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1019

CBr₄

Carbon tetrabromide

¹A₁

T_d

1020

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1021

GeBr₄

Germanium tetrabromide

1022

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1023

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1024

SeF₄

Selenium tetrafluoride

1025

SCl₄

Sulfur tetrachloride

1026

CH₂ClCCCl

1,3-dichloropropyne

1027

CHCl₂CCH

3,3-dichloropropyne

1028

CHCl₂CHO

dichloroacetaldehyde

1029

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1030

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1031

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1032

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1033

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1034

CH₂FCH₂CH₂F

1,3-difluoropropane

1035

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1036

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1037

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1038

C₂H₂N₂O

Furazan

1039

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1040

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1041

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1042

C₆H₆

Prismane

1043

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1044

C₆H₆

Benzene

¹A_1g

D_6h

1045

C₆H₆

Benzvalene

¹A₁

C_2v

1046

C₆H₆

Dewar Benzene

1047

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1048

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1049

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1050

C₆H₈

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

¹A^'

C_2h

1051

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1052

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1053

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1054

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1055

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1056

C₆H₁₂

hex-1-ene

¹A^'

C_s

1057

N₃P₃

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

1058

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1059

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1060

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1061

C₃H₂O₃

vinylene carbonate

1062

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1063

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1064

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1065

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1066

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1067

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1068

C₅H₆O

2H-Pyran

1069

C₅H₆O

Pentadienal

1070

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1071

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1072

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1073

C₅H₈O

Cyclopentanone

¹A

C₂

1074

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1075

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1076

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1077

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1078

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1079

C₄F₂

difluorobutadiyne

1080

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1081

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1082

C₂ClF₃

Ethene, chlorotrifluoro-

1083

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1084

CFClCClF

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

¹A_G

C_2h

1085

CFClCFCl

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

¹A₁

C_2v

1086

C₂Br₄

tetrabromoethene

1087

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1088

SiF₅^-

silicon pentafluoride anion

1089

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1090

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1091

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1092

CHFClCHClF

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

¹A_G

C_i

1093

CHFClCHFCl

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

¹A

C₂

1094

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1095

CHCl₂CHCl₂

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

1096

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1097

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1098

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1099

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1100

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1101

C₄H₈O₂

Butanoic acid

¹A

C₁

1102

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1103

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1104

C₇H₁₂

Norbornane

¹A₁

C_2v

1105

CH(CN)₃

tricyanomethane

1106

HN=C=C(CN)₂

Dicyanoketenimine

1107

C₅H₄O₂

furfural

¹A^'

OCCO cis

1108

C₅H₄O₂

furfural

¹A^'

OCCO trans

1109

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1110

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1111

C₅H₈O₂

Acetylacetone

¹A

C₂

1112

C₇H₁₀

Norbornene

1113

C₆H₁₂O

Oxepane

1114

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1115

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1116

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1117

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1118

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1119

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1120

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1121

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1122

C₈H₆

Calicene

¹A₁

C_2v

1123

C₈H₈

cubane

¹A_1G

O_h

1124

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1125

C₈H₁₆

cyclooctane

¹A₁

D_4d

1126

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1127

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1128

S₄N₄

Tetrasulfur tetranitride

1129

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1130

C₅H₉NO₂

Proline

¹A

C₁

1131

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1132

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1133

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1134

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1135

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1136

C₆H₄Cl₂

1,4-dichlorobenzene

1137

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1138

C₉H₂₀

Nonane

¹A₁

C_2v

1139

C(CN)₄

tetracyanomethane

¹A₁

T_d

1140

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1141

C₃F₆

hexafluoropropene

1142

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1143

C₈H₁₈O

1-Octanol

1144

C₁₀H₈

Azulene

¹A₁

C_2v

1145

C₁₀H₈

naphthalene

¹A_g

D_2h

1146

C₁₀H₁₀

bullvalene

1147

C₁₀H₂₂

Decane

¹A_G

C_2h

1148

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1149

C₁₂H₈

biphenylene

¹A_g

D_2h

1150

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1151

S₂F₁₀

disulphur decafluoride

1152

C₁₃H₁₀

Fluorene

1153

C₁₄H₁₄

Bibenzyl

¹A

C₂

1154

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1155

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1156

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1157

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1158

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu	Copper atom	cu
16	Cu^-	Copper atom anion	cu-
17	Cu⁺	Copper atom cation	cu+
18	LiH^-	lithium hydride anion	lih-
19	NaH	sodium hydride	nah
20	NaH^-	sodium hydride anion	nah-
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Be⁺	Beryllium atom cation	be+
24	Mg^-	Magnesium atom anion	mg-
25	Mg⁺	Magnesium atom cation	mg+
26	Ca	Calcium atom	ca
27	Ca^-	Calcium atom anion	ca-
28	Ca⁺	Calcium atom cation	ca+
29	Zn	Zinc atom	zn
30	Zn^-	Zinc atom anion	zn-
31	Zn⁺	Zinc atom cation	zn+
32	BeH^-	berylium monohydride anion	beh-
33	BeH⁺	beryllium monohydride cation	beh+
34	MgH^-	magnesium monohydride anion	mgh-
35	MgH⁺	magnesium monohydride cation	mgh+
36	CaH⁺	Calcium monohydride cation	cah+
37	ZnH	Zinc monohydride	znh
38	BeH₂	beryllium dihydride	beh2
39	CaH₂	Calcium Hydride	cah2
40	ZnH₂	Zinc hydride	znh2
41	B^-	Boron atom anion	b-
42	B⁺	Boron atom cation	b+
43	BH^-	boron monohydride anion	bh-
44	BH⁺	boron monohydride cation	bh+
45	AlH	aluminum monohydride	alh
46	AlH^-	aluminum monohydride anion	alh-
47	AlH⁺	aluminum monohydride cation	alh+
48	BH₂	boron dihydride	bh2
49	BH₂⁺	Boron dihydride cation	bh2+
50	AlH₂	aluminum dihydride	alh2
51	AlH₂^-	aluminum dihydride anion	alh2-
52	AlH₂⁺	aluminum dihydride cation	alh2+
53	BH₃	boron trihydride	bh3
54	BH₃^-	boron trihydride anion	bh3-
55	AlH₃⁺	aluminum trihydride cation	alh3+
56	GaH₃	Gallium trihydride	gah3
57	AlH₄^-	Aluminum tetrahydride anion	alh4-
58	C^-	Carbon atom anion	c-
59	C⁺	Carbon atom cation	c+
60	Si⁺	Silicon atom cation	si+
61	Ti	Titanium atom	ti
62	Ti^-	Titanium atom anion	ti-
63	Ti⁺	Titanium atom cation	ti+
64	Sn	Tin atom	sn
65	Sn⁺	Tin cation	sn+
66	CH^-	methylidyne anion	ch-
67	CH⁺	Methylidyne cation	ch+
68	SiH₂	silicon dihydride	sih2
69	SiH₂^-	silicon dihydride anion	sih2-
70	SiH₂⁺	silicon dihydride cation	sih2+
71	SiH₃^-	Silyl anion	sih3-
72	CD₄	methane-d4	cd4
73	CH₂D₂	methane-d2	ch2d2
74	CH₃D	methane-d	ch3d
75	CH₄⁺	Methane cation	ch4+
76	CHD₃	methane-d3	chd3
77	SiH₄⁺	Silane cation	sih4+
78	SnH₄	Stannane	snh4
79	N^-	Nitrogen atom anion	n-
80	N⁺	Nitrogen atom cation	n+
81	P^-	Phosphorus atom anion	p-
82	P⁺	Phosphorus atom cation	p+
83	Sb	Antimony atom	sb
84	NH	Imidogen	nh
85	NH^-	Imidogen anion	nh-
86	NH⁺	imidogen cation	nh+
87	PH^-	phosphorus monohydride anion	ph-
88	PH⁺	phosphorus monohydride cation	ph+
89	SbH	Antimony monohydride	sbh
90	ND₂	Amidogen-d2	nd2
91	NH₂^-	amino anion	nh2-
92	PH₂	Phosphino radical	ph2
93	PH₂^-	Phosphino anion	ph2-
94	PH₂⁺	Phosphino cation	ph2+
95	AsH₂	Arsenic dihydride	ash2
96	AsH₂⁺	Arsenic dihydride cation	ash2+
97	ND₃	Ammonia-d3	nd3
98	SbH₃	Stibine	sbh3
99	O^-	Oxygen atom anion	o-
100	O⁺	Oxygen atom cation	o+
101	Cr	Chromium atom	cr
102	Te	Tellurium atom	te
103	Te⁺	Tellurium atom cation	te+
104	DO	Hydroxyl-d	od
105	TeH	Telluryl radical	teh
106	D₂S	Hydrogen sulfide-d2	d2s
107	H₂Te	Hydrogen Telluride	h2te
108	Mn	Manganese atom	mn
109	I	Iodine atom	iodine
110	I^-	Iodine atom anion	iodine-
111	I⁺	Iodine atom cation	iodine+
112	DF	Hydrofluoric acid-d	df
113	DCl	Hydrochloric acid-d	dcl
114	HI	Hydrogen iodide	hi
115	HI⁺	Hydrogen iodide cation	hi+
116	H₂F⁺	dihydrogen fluoride cation	h2f+
117	H₂I⁺	Iodonium	h2i+
118	Ne^-	Neon atom anion	ne-
119	Ar	Argon atom	ar
120	Ar^-	Argon atom anion	ar-
121	Ar⁺	Argon atom cation	ar+
122	Fe	Iron atom	fe
123	Xe	Xenon atom	xe
124	NeH⁺	neon hydrogen cation	neh+
125	XeH⁺	Xenon, protonated	xeh+
126	Co	Cobalt atom	cobalt
127	Ni	Nickel atom	ni
128	Li₂	Lithium diatomic	li2
129	Li₂^-	lithium diatomic anion	li2-
130	NaLi^-	lithium sodium anion	lina-
131	NaLi⁺	lithium sodium cation	lina+
132	LiK	Lithium Potassium	lik
133	NaK	Sodium Potassium	nak
134	K₂	Potassium diatomic	k2
135	Cu₂	Copper diatomic	cu2
136	Be₂^-	Beryllium diatomic anion	be2-
137	Be₂⁺	Beryllium diatomic cation	be2+
138	Mg₂	Magnesium diatomic	mg2
139	Mg₂^-	magnesium diatomic anion	mg2-
140	Mg₂⁺	magnesium diatomic cation	mg2+
141	Ca₂	Calcium diatomic	ca2
142	B₂^-	Boron diatomic anion	b2-
143	Al₂	Aluminum diatomic	al2
144	Al₂^-	aluminum diatomic anion	al2-
145	Al₂⁺	aluminum diatomic cation	al2+
146	LiBH₄	Lithium borohydride	libh4
147	BC^-	boron monocarbide anion	bc-
148	BC⁺	boron monocarbide cation	bc+
149	C₂^-	carbon diatomic anion	c2-
150	SiC^-	silicon monocarbide anion	sic-
151	SiC⁺	silicon monocarbide cation	sic+
152	Si₂	Silicon diatomic	si2
153	Si₂^-	silcon diatomic anion	si2-
154	Si₂⁺	silcon diatomic cation	si2+
155	C₂H⁺	Ethynyl cation	c2h+
156	ZnCH₂	Zinc methylene	znch2
157	CCH₂	vinylidene	vinylidene
158	CuCH₃	monomethyl copper	cuch3
159	ZnCH₃	Zinc monomethyl	znch3
160	CH₃CH	methylmethylene	ch3ch
161	CH₂SiH₂	silaethylene	ch2sih2
162	C₂H₅⁺	Ethyl cation	c2h5+
163	CH₃SiH₃	methyl silane	ch3sih3
164	C₂H₇⁺	Ethane, protonated	c2h7+
165	LiN⁺	Lithium Nitride cation	lin+
166	BeN^-	Beryllium mononitride anion	ben-
167	BN^-	boron nitride anion	bn-
168	AlN^-	aluminum mononitride anion	aln-
169	AlN⁺	aluminum mononitride cation	aln+
170	BN⁺	boron nitride cation	bn+
171	AlN	Aluminum nitride	aln
172	CN⁺	Cyano cation	cn+
173	CP	Carbon monophosphide	cp
174	CP^-	carbon monophosphide anion	cp-
175	CP⁺	carbon monophosphide cation	cp+
176	SiN	Silicon nitride	sin
177	SiN^-	silicon mononitride anion	sin-
178	SiN⁺	silicon mononitride cation	sin+
179	SiP^-	Silicon monophosphide anion	sip-
180	SiP⁺	Silicon monophosphide cation	sip+
181	TiN	Titanium mononitride	tin
182	PN^-	phosphorus nitride anion	pn-
183	PN⁺	phosphorus nitride cation	pn+
184	P₂^-	phosphorus diatomic anion	p2-
185	P₂⁺	phosphorus diatomic cation	p2+
186	AsN	Arsenic mononitride	asn
187	AsP	Arsenic monophosphide	asp
188	SbN	Antimony nitride	sbn
189	As₂	Arsenic diatomic	as2
190	HNB	hydrogen nitrogen boron	hnb
191	HCN^-	Hydrogen cyanide anion	hcn-
192	NNH	Dinitrogen monohydride	nnh
193	HPO	Hydrogen phosphorus oxide	hpo
194	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
195	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
196	H₂CN⁺	hydrocyanonium cation	h2cn+
197	HCNH⁺	N-protonated HCN	hcnh+
198	P₂H₄	Diphosphine	p2h4
199	CH₃NH₃⁺	protonated methylamine	ch3nh3+
200	LiO^-	lithium oxide anion	lio-
201	LiO⁺	lithium oxide cation	lio+
202	NaO^-	sodium oxide anion	nao-
203	NaO⁺	sodium oxide cation	nao+
204	CuO	Copper Monoxide	cuo
205	BeO	beryllium oxide	beo
206	BeO^-	Beryllium monoxide anion	beo-
207	BeS	beryllium sulfide	bes
208	MgO	magnesium oxide	mgo
209	MgO^-	magnesium oxide anion	mgo-
210	MgO⁺	magnesium oxide cation	mgo+
211	MgS	magnesium sulfide	mgs
212	MgS^-	magnesium sulfide anion	mgs-
213	MgS⁺	magnesium sulfide cation	mgs+
214	ZnO	zinc monoxide	zno
215	ZnS	Zinc sulfide	zns
216	BeS^-	Beryllium monosulfide anion	bes-
217	BeS⁺	Beryllium monosulfide cation	bes+
218	BO^-	boron monoxide anion	bo-
219	AlO	Aluminum monoxide	alo
220	AlO^-	Aluminum monoxide anion	alo-
221	AlO⁺	aluminum monoxide cation	alo+
222	BS	boron sulfide	bs
223	BS^-	boron monosulfide anion	bs-
224	BS⁺	boron monosulfide cation	bs+
225	AlS	Aluminum sulfide	als
226	AlS^-	aluminum monosulfide anion	als-
227	AlS⁺	aluminum monosulfide cation	als+
228	BO⁺	boron monoxide cation	bo+
229	CS^-	carbon monosulfide anion	cs-
230	CS⁺	carbon monosulfide cation	cs+
231	SiO^-	silicon monoxide anion	sio-
232	SiO⁺	silicon monoxide cation	sio+
233	SiS^-	silicon monosulfide anion	sis-
234	SiS⁺	silicon monosulfide cation	sis+
235	CSe^-	Carbon monoselenide anion	cse-
236	CSe⁺	Carbon monoselenide cation	cse+
237	NS⁺	nitrogen sulfide cation	ns+
238	PO^-	phosphorus monoxide anion	po-
239	PO⁺	phosphorus monoxide cation	po+
240	PS^-	phosphorus monosulfide anion	ps-
241	PS⁺	phosphorus monosulfide cation	ps+
242	AsO	Arsenic monoxide	aso
243	SO^-	sulfur monoxide anion	so-
244	S₂^-	sulfur diatomic anion	s2-
245	S₂⁺	sulfur diatomic cation	s2+
246	SeO^-	selenium monoxide anion	seo-
247	SeO⁺	selenium monoxide cation	seo+
248	SeS	Selenium monosulfide	ses
249	SeS^-	selenium monosulfide anion	ses-
250	SeS⁺	selenium monosulfide cation	ses+
251	TeO	Tellurium monoxide	teo
252	Se₂^-	selenium diatomic anion	se2-
253	Se₂⁺	selenium diatomic cation	se2+
254	Te₂	Tellurium diatomic	te2
255	NaOH	sodium hydroxide	naoh
256	MgOH	magnesium hydroxide	mgoh
257	CaOH	Calcium monohydroxide	caoh
258	HCS	Thioformyl radical	hcs
259	HCS^-	Thioformyl anion	hcs-
260	HCS⁺	Thioformyl cation	hcs+
261	HNO^-	Nitrosyl hydride anion	hno-
262	HNS	Sulfur imide	hns
263	HO₂^-	Hydroperoxy anion	ho2-
264	HOCH	hydroxycarbene	hoch
265	CH₃O	Methoxy radical	ch3o
266	CH₃S	thiomethoxy	ch3s
267	NH₃O	Ammonia Oxide	nh3o
268	H₂POH	Phosphinous acid	h2poh
269	H₃PO	Phosphine oxide	h3po
270	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
271	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
272	H₂ONH₃	Water Ammonia Dimer	h2onh3
273	LiCl^-	lithium chloride anion	licl-
274	LiCl⁺	lithium chloride cation	licl+
275	NaF^-	sodium fluoride anion	naf-
276	KF	Potassium Fluoride	kf
277	NaCl^-	sodium chloride anion	nacl-
278	NaCl⁺	sodium chloride cation	nacl+
279	KCl	Potassium Chloride	kcl
280	CuF	Copper monofluoride	cuf
281	LiBr^-	lithium bromide anion	libr-
282	LiBr⁺	lithium bromide cation	libr+
283	CuCl	Copper monochloride	cucl
284	NaBr	Sodium Bromide	nabr
285	NaBr^-	sodium bromide anion	nabr-
286	NaBr⁺	sodium bromide cation	nabr+
287	KBr	Potassium Bromide	kbr
288	LiI	Lithium Iodide	lii
289	NaI	Sodium Iodide	nai
290	KI	Potassium Iodide	ki
291	LiF^-	lithium fluoride anion	lif-
292	BeF	Beryllium monofluoride	bef
293	BeF^-	Beryllium monofluoride anion	bef-
294	BeF⁺	Beryllium monofluoride cation	bef+
295	BeCl	beryllium monochloride	becl
296	MgF	Magnesium monofluoride	mgf
297	MgF^-	magnesium fluoride anion	mgf-
298	CaF	Calcium monofluoride	caf
299	MgCl	magnesium monochloride	mgcl
300	MgCl^-	magnesium monochloride anion	mgcl-
301	MgCl⁺	magnesium monochloride cation	mgcl+
302	CaCl	calcium monochloride	cacl
303	ZnF^-	Zinc monofluoride anion	znf-
304	ZnF⁺	Zinc monofluoride cation	znf+
305	ZnCl	Zinc monochloride	zncl
306	BeCl^-	beryllium monochloride anion	becl-
307	BeCl⁺	beryllium monochloride cation	becl+
308	BF^-	Boron monofluoride anion	bf-
309	BF⁺	Boron monofluoride cation	bf+
310	AlF^-	Aluminum monofluoride anion	alf-
311	AlF⁺	Aluminum monofluoride cation	alf+
312	BCl	boron monochloride	bcl
313	BCl^-	boron monochloride anion	bcl-
314	BCl⁺	boron monochloride cation	bcl+
315	AlCl^-	aluminum monochloride anion	alcl-
316	AlCl⁺	aluminum monochloride cation	alcl+
317	BBr	Boron monobromide	bbr
318	AlI	Aluminum monoiodide	ali
319	CF^-	carbon monofluoride anion	cf-
320	CF⁺	carbon monofluoride cation	cf+
321	CCl	carbon monochloride	ccl
322	CCl^-	carbon monochloride anion	ccl-
323	CCl⁺	carbon monochloride cation	ccl+
324	SiCl^-	silicon monochloride anion	sicl-
325	SiCl⁺	silicon monochloride cation	sicl+
326	NF	nitrogen fluoride	nf
327	NF^-	nitrogen monofluorine anion	nf-
328	NF⁺	nitrogen monofluoirde cation	nf+
329	NCl^-	nitrogen monochloride anion	ncl-
330	NCl⁺	nitrogen monochloride cation	ncl+
331	PF	phosphorus monofluoride	pf
332	PF^-	phosphorus monofluoride anion	pf-
333	PF⁺	phosphorus monofluoride cation	pf+
334	PCl	phosphorus chloride	pcl
335	PCl^-	phosphorus monochloride anion	pcl-
336	PCl⁺	phosphorus monochloride cation	pcl+
337	SbF	Antimony monofluoride	sbf
338	SbCl	Antimony monochloride	sbcl
339	FO^-	flourine oxide anion	fo-
340	FO⁺	fluorine monoxide cation	fo+
341	ClO^-	chlorine monoxide anion	clo-
342	SF^-	sulfur monofluoride anion	sf-
343	SCl^-	sulfur monochloride anion	scl-
344	BrO^-	Bromine monoxide anion	bro-
345	IO	Iodine monoxide	io
346	ClF^-	clorine monofluoride anion	clf-
347	BrF^-	bromine fluoride anion	brf-
348	BrF⁺	bromine fluoride cation	brf+
349	BrCl^-	bromine chloride anion	brcl-
350	BrCl⁺	bromine chloride cation	brcl+
351	IF	Iodine monofluoride	if
352	ICl	Iodine monochloride	icl
353	IBr	Iodine monobromide	ibr
354	I₂	Iodine diatomic	i2
355	I₂⁺	Iodine diatomic cation	i2+
356	HCCl	Chloromethylene	hccl
357	CHBr	bromomethylene	chbr
358	DOCl	Hypochlorous acid-d	docl
359	HOI	Hypoiodous acid	hoi
360	FHF	Hydrogen difluoride	fhf
361	FHF^-	Hydrogen difluoride anion	fhf-
362	NH₂F	monofluoroamine	nh2f
363	H₂F₂	Hydrogen fluoride dimer	h2f2
364	CD₃Cl	methyl chloride d3	cd3cl
365	CH₃I	methyl iodide	ch3i
366	SiH₃I	Silyl Iodide	sih3i
367	Ne₂	Neon diatomic	ne2
368	C₃⁺	carbon trimer cation	c3+
369	C₃H₃	Propargyl radical	propargyl
370	C₃H₃^-	Propargyl anion	c3h3-
371	C₃H₃⁺	cyclopropenyl cation	cpr+
372	C₃H₃⁺	Propargyl cation	c3h3+
373	C₃H₅⁺	Allyl cation	allyl+
374	Zn(CH₃)₂	dimethyl zinc	dmz
375	CuCN	Copper cyanide	cucn
376	CN₂	3H-Diazirin-3-ylidene	cn2
377	N₃^-	azide anion	n3-
378	HCNN	diazomethyl radical	hcnn
379	CH₂N₂	diazirine	ch2n2
380	CH₂NN	diazomethane	ch2nn
381	CH₃CN⁺	Acetonitrile cation	ch3cn+
382	NHCHNH₂	aminomethanimine	cn2h4
383	C₂H₅N	Aziridine	c2h5n
384	CH₂CHNH₂	aminoethene	aminoethene
385	CH₂NCH₃	N-methylmethanimine	nmm
386	CH₃CHNH	ethanimine	ethanimine
387	NH₂BHNH₂	diaminoborane	nh2bhnh2
388	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
389	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
390	CNO^-	fulminate	cno-
391	NCO^-	cyanate	nco-
392	SCN	thiocyanato radical	scn
393	SCN^-	thiocyanide anion	scn-
394	BO₂	Boron dioxide	bo2
395	BO₂^-	Boron dioxide anion	bo2-
396	BO₂⁺	Boron dioxide cation	bo2+
397	N₂O⁺	Nitrous oxide cation	n2o+
398	NNS	Nitrogen sulfide	nns
399	PPO	Phosphorus oxide phosphide	ppo
400	CO₂^-	Carbon dioxide anion	co2-
401	OCS⁺	Carbonyl sulfide cation	cos+
402	SiO₂	silicon dioxide	sio2
403	CS₂⁺	Carbon disulfide cation	cs2+
404	GeS₂	Germanium disulfide	ges2
405	SCTe	Carbon sulfide Telluride	scte
406	NO₂^-	Nitrogen dioxide anion	no2-
407	PO₂	Phosphorus dioxide	po2
408	PO₂^-	Phosphorus dioxide anion	po2-
409	PO₂⁺	Phosphorus dioxide cation	po2+
410	O₃^-	Ozone anion	o3-
411	O₃⁺	Ozone cation	o3+
412	SO₂^-	Sulfur dioxide anion	so2-
413	SO₂⁺	Sulfur dioxide cation	so2+
414	TeO₂	Tellurium Dioxide	teo2
415	CS₂H⁺	Carbon disulfide, protonated	cs2h+
416	HNCO	Isocyanic acid	hnco
417	HOCN	cyanic acid	hocn
418	HCO₂^-	formate anion	hco2-
419	HNNO	nitrosoazane	hnno
420	HOCO⁺	Hydrocarboxyl cation	hoco+
421	HNO₂	Nitrous acid	hno2
422	HNO₂⁺	nitrous acid cation	hno2+
423	CH₂CO⁺	Ketene cation	ch2co+
424	HCCOH	ethynol	hccoh
425	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
426	H₂O₃	Hydrogen trioxide	h2o3
427	NaOCH₃	Sodium methoxide	naoch3
428	CH₂CHO	Vinyloxy radical	ch2cho
429	CH₃CO	Acetyl radical	ch3co
430	CH₃CO^-	Acetyl anion	ch3co-
431	CH₃CO⁺	acetyl cation	ch3co+
432	CH₂OOH	CH2OOH radical	ch2ooh
433	CH₃OO	methylperoxy radical	ch3oo
434	CH₃OO^-	methylperoxy anion	ch3oo-
435	CH₃OO⁺	methylperoxy cation	ch3oo+
436	CH₂CHOH	ethenol	ch2choh
437	H₂CONH₂⁺	protonated formamide	h2conh2+
438	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
439	CH₂(OH)₂	methanediol	ch2o2h2
440	CH₃OOH	Methyl peroxide	ch3ooh
441	H₂OH₂CO	water formaldehyde dimer	h2oh2co
442	CH₃OHH₂O	methanol water dimer	ch3ohh2o
443	H₂OCH₃OH	water methanol dimer	h2och3oh
444	ZnF₂	Zinc difluoride	znf2
445	ICN	Cyanogen iodide	icn
446	BeF₂	Beryllium fluoride	bef2
447	MgF₂	Magnesium fluoride	mgf2
448	BeCl₂	Beryllium chloride	becl2
449	MgCl₂	Magnesium dichloride	mgcl2
450	CaCl₂	Calcium Chloride	cacl2
451	ZnCl₂	Zinc dichloride	zncl2
452	CaF₂	Calcium difluoride	caf2
453	BrNO	Nitrosyl bromide	brno
454	INO	Nitrosyl iodide	ino
455	CF₂^-	Difluoromethylene anion	cf2-
456	CF₂⁺	Difluoromethylene cation	cf2+
457	CCl₂	dichloromethylene	ccl2
458	CCl₂^-	dichloromethylene anion	ccl2-
459	CCl₂⁺	dichloromethylene cation	ccl2+
460	SiCl₂	Dichlorosilylene	sicl2
461	FOO	Dioxygen monofluoride radical	foo
462	ClOO	chloroperoxy radical	cloo
463	ClOO⁺	chloroperoxy cation	cloo+
464	OClO⁺	Chlorine dioxide cation	oclo+
465	ClS₂	Sulfur chloride	cls2
466	NF₂	Difluoroamino radical	nf2
467	NF₂⁺	Difluoroamino cation	nf2+
468	SF₂⁺	sulfur difluoride cation	sf2+
469	Cl₂O	Dichlorine monoxide	cl2o
470	BrOCl	Bromine hypochlorite	brocl
471	BrOBr	Bromine oxide	brobr
472	F₃^-	trifluoride anion	f3-
473	Cl₃^-	trichloride anion	cl3-
474	I₃^-	triiodide	i3-
475	HCCF⁺	fluoroacetylene cation	hccf+
476	COHCl	Formyl chloride	cohcl
477	COHBr	Formyl bromide	cohbr
478	BHF₂	Difluoroborane	bhf2
479	BHCl₂	Borane, dichloro-	bhcl2
480	HOClO	Chlorous acid	hoclo
481	CH₂FI	fluoroiodomethane	ch2fi
482	CH₂ClI	chloroiodomethane	ch2cli
483	CH₂BrI	bromoiodomethane	ch2bri
484	CH₂I₂	Diiodomethane	ch2i2
485	CH₂CHF⁺	fluoroethene cation	ch2chf+
486	C₂H₃I	Vinyl iodide	c2h3i
487	CH₃OCl	methyl hypochlorite	ch3ocl
488	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
489	C₂H₅I	Ethyl iodide	c2h5i
490	KrF₂	Krypton difluoride	krf2
491	XeF₂	Xenon difluoride	xef2
492	C₄⁺	Carbon tetramer cation	c4+
493	C₄H₄	cyclobutadiene	cbd
494	H₂CCCCH₂	Butatriene	h2cccch2
495	CH₂CHCHCH₂	1,3-Butadiene	c106990
496	CH₃CCCH₃	2-Butyne	c503173
497	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
498	B(CH₃)₃	trimethylborane	bme3
499	Al(CH₃)₃	trimethyl aluminum	tma
500	C(CH₃)₃	Tert-butyl radical	tbutyl

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+

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-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

O^-

Oxygen atom anion

100

O⁺

Oxygen atom cation

101

Chromium atom

102

Tellurium atom

103

Te⁺

Tellurium atom cation

te+

104

Hydroxyl-d

105

TeH

Telluryl radical

teh

106

D₂S

Hydrogen sulfide-d2

d2s

107

H₂Te

Hydrogen Telluride

h2te

108

Manganese atom

109

Iodine atom

iodine

110

I^-

Iodine atom anion

iodine-

111

I⁺

Iodine atom cation

iodine+

112

Hydrofluoric acid-d

113

DCl

Hydrochloric acid-d

dcl

114

Hydrogen iodide

115

HI⁺

Hydrogen iodide cation

hi+

116

H₂F⁺

dihydrogen fluoride cation

h2f+

117

H₂I⁺

Iodonium

h2i+

118

Ne^-

Neon atom anion

ne-

119

Argon atom

120

Ar^-

Argon atom anion

ar-

121

Ar⁺

Argon atom cation

ar+

122

Iron atom

123

Xenon atom

124

NeH⁺

neon hydrogen cation

neh+

125

XeH⁺

Xenon, protonated

xeh+

126

Cobalt atom

cobalt

127

Nickel atom

128

Li₂

Lithium diatomic

li2

129

Li₂^-

lithium diatomic anion

li2-

130

NaLi^-

lithium sodium anion

lina-

131

NaLi⁺

lithium sodium cation

lina+

132

LiK

Lithium Potassium

lik

133

NaK

Sodium Potassium

nak

134

K₂

Potassium diatomic

135

Cu₂

Copper diatomic

cu2

136

Be₂^-

Beryllium diatomic anion

be2-

137

Be₂⁺

Beryllium diatomic cation

be2+

138

Mg₂

Magnesium diatomic

mg2

139

Mg₂^-

magnesium diatomic anion

mg2-

140

Mg₂⁺

magnesium diatomic cation

mg2+

141

Ca₂

Calcium diatomic

ca2

142

B₂^-

Boron diatomic anion

b2-

143

Al₂

Aluminum diatomic

al2

144

Al₂^-

aluminum diatomic anion

al2-

145

Al₂⁺

aluminum diatomic cation

al2+

146

LiBH₄

Lithium borohydride

libh4

147

BC^-

boron monocarbide anion

bc-

148

BC⁺

boron monocarbide cation

bc+

149

C₂^-

carbon diatomic anion

c2-

150

SiC^-

silicon monocarbide anion

sic-

151

SiC⁺

silicon monocarbide cation

sic+

152

Si₂

Silicon diatomic

si2

153

Si₂^-

silcon diatomic anion

si2-

154

Si₂⁺

silcon diatomic cation

si2+

155

C₂H⁺

Ethynyl cation

c2h+

156

ZnCH₂

Zinc methylene

znch2

157

CCH₂

vinylidene

158

CuCH₃

monomethyl copper

cuch3

159

ZnCH₃

Zinc monomethyl

znch3

160

CH₃CH

methylmethylene

ch3ch

161

CH₂SiH₂

silaethylene

ch2sih2

162

C₂H₅⁺

Ethyl cation

c2h5+

163

CH₃SiH₃

methyl silane

ch3sih3

164

C₂H₇⁺

Ethane, protonated

c2h7+

165

LiN⁺

Lithium Nitride cation

lin+

166

BeN^-

Beryllium mononitride anion

ben-

167

BN^-

boron nitride anion

bn-

168

AlN^-

aluminum mononitride anion

aln-

169

AlN⁺

aluminum mononitride cation

aln+

170

BN⁺

boron nitride cation

bn+

171

AlN

Aluminum nitride

aln

172

CN⁺

Cyano cation

cn+

173

Carbon monophosphide

174

CP^-

carbon monophosphide anion

cp-

175

CP⁺

carbon monophosphide cation

cp+

176

SiN

Silicon nitride

sin

177

SiN^-

silicon mononitride anion

sin-

178

SiN⁺

silicon mononitride cation

sin+

179

SiP^-

Silicon monophosphide anion

sip-

180

SiP⁺

Silicon monophosphide cation

sip+

181

TiN

Titanium mononitride

tin

182

PN^-

phosphorus nitride anion

pn-

183

PN⁺

phosphorus nitride cation

pn+

184

P₂^-

phosphorus diatomic anion

p2-

185

P₂⁺

phosphorus diatomic cation

p2+

186

AsN

Arsenic mononitride

asn

187

AsP

Arsenic monophosphide

asp

188

SbN

Antimony nitride

sbn

189

As₂

Arsenic diatomic

as2

190

HNB

hydrogen nitrogen boron

hnb

191

HCN^-

Hydrogen cyanide anion

hcn-

192

NNH

Dinitrogen monohydride

nnh

193

HPO

Hydrogen phosphorus oxide

hpo

194

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

195

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

196

H₂CN⁺

hydrocyanonium cation

h2cn+

197

HCNH⁺

N-protonated HCN

hcnh+

198

P₂H₄

Diphosphine

p2h4

199

CH₃NH₃⁺

protonated methylamine

ch3nh3+

200

LiO^-

lithium oxide anion

lio-

201

LiO⁺

lithium oxide cation

lio+

202

NaO^-

sodium oxide anion

nao-

203

NaO⁺

sodium oxide cation

nao+

204

CuO

Copper Monoxide

cuo

205

BeO

beryllium oxide

beo

206

BeO^-

Beryllium monoxide anion

beo-

207

BeS

beryllium sulfide

bes

208

MgO

magnesium oxide

mgo

209

MgO^-

magnesium oxide anion

mgo-

210

MgO⁺

magnesium oxide cation

mgo+

211

MgS

magnesium sulfide

mgs

212

MgS^-

magnesium sulfide anion

mgs-

213

MgS⁺

magnesium sulfide cation

mgs+

214

ZnO

zinc monoxide

zno

215

ZnS

Zinc sulfide

zns

216

BeS^-

Beryllium monosulfide anion

bes-

217

BeS⁺

Beryllium monosulfide cation

bes+

218

BO^-

boron monoxide anion

bo-

219

AlO

Aluminum monoxide

alo

220

AlO^-

Aluminum monoxide anion

alo-

221

AlO⁺

aluminum monoxide cation

alo+

222

boron sulfide

223

BS^-

boron monosulfide anion

bs-

224

BS⁺

boron monosulfide cation

bs+

225

AlS

Aluminum sulfide

als

226

AlS^-

aluminum monosulfide anion

als-

227

AlS⁺

aluminum monosulfide cation

als+

228

BO⁺

boron monoxide cation

bo+

229

CS^-

carbon monosulfide anion

cs-

230

CS⁺

carbon monosulfide cation

cs+

231

SiO^-

silicon monoxide anion

sio-

232

SiO⁺

silicon monoxide cation

sio+

233

SiS^-

silicon monosulfide anion

sis-

234

SiS⁺

silicon monosulfide cation

sis+

235

CSe^-

Carbon monoselenide anion

cse-

236

CSe⁺

Carbon monoselenide cation

cse+

237

NS⁺

nitrogen sulfide cation

ns+

238

PO^-

phosphorus monoxide anion

po-

239

PO⁺

phosphorus monoxide cation

po+

240

PS^-

phosphorus monosulfide anion

ps-

241

PS⁺

phosphorus monosulfide cation

ps+

242

AsO

Arsenic monoxide

aso

243

SO^-

sulfur monoxide anion

so-

244

S₂^-

sulfur diatomic anion

s2-

245

S₂⁺

sulfur diatomic cation

s2+

246

SeO^-

selenium monoxide anion

seo-

247

SeO⁺

selenium monoxide cation

seo+

248

SeS

Selenium monosulfide

ses

249

SeS^-

selenium monosulfide anion

ses-

250

SeS⁺

selenium monosulfide cation

ses+

251

TeO

Tellurium monoxide

teo

252

Se₂^-

selenium diatomic anion

se2-

253

Se₂⁺

selenium diatomic cation

se2+

254

Te₂

Tellurium diatomic

te2

255

NaOH

sodium hydroxide

naoh

256

MgOH

magnesium hydroxide

mgoh

257

CaOH

Calcium monohydroxide

caoh

258

HCS

Thioformyl radical

hcs

259

HCS^-

Thioformyl anion

hcs-

260

HCS⁺

Thioformyl cation

hcs+

261

HNO^-

Nitrosyl hydride anion

hno-

262

HNS

Sulfur imide

hns

263

HO₂^-

Hydroperoxy anion

ho2-

264

HOCH

hydroxycarbene

hoch

265

CH₃O

Methoxy radical

ch3o

266

CH₃S

thiomethoxy

ch3s

267

NH₃O

Ammonia Oxide

nh3o

268

H₂POH

Phosphinous acid

h2poh

269

H₃PO

Phosphine oxide

h3po

270

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

271

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

272

H₂ONH₃

Water Ammonia Dimer

h2onh3

273

LiCl^-

lithium chloride anion

licl-

274

LiCl⁺

lithium chloride cation

licl+

275

NaF^-

sodium fluoride anion

naf-

276

Potassium Fluoride

277

NaCl^-

sodium chloride anion

nacl-

278

NaCl⁺

sodium chloride cation

nacl+

279

KCl

Potassium Chloride

kcl

280

CuF

Copper monofluoride

cuf

281

LiBr^-

lithium bromide anion

libr-

282

LiBr⁺

lithium bromide cation

libr+

283

CuCl

Copper monochloride

cucl

284

NaBr

Sodium Bromide

nabr

285

NaBr^-

sodium bromide anion

nabr-

286

NaBr⁺

sodium bromide cation

nabr+

287

KBr

Potassium Bromide

kbr

288

LiI

Lithium Iodide

lii

289

NaI

Sodium Iodide

nai

290

Potassium Iodide

291

LiF^-

lithium fluoride anion

lif-

292

BeF

Beryllium monofluoride

bef

293

BeF^-

Beryllium monofluoride anion

bef-

294

BeF⁺

Beryllium monofluoride cation

bef+

295

BeCl

beryllium monochloride

becl

296

MgF

Magnesium monofluoride

mgf

297

MgF^-

magnesium fluoride anion

mgf-

298

CaF

Calcium monofluoride

caf

299

MgCl

magnesium monochloride

mgcl

300

MgCl^-

magnesium monochloride anion

mgcl-

301

MgCl⁺

magnesium monochloride cation

mgcl+

302

CaCl

calcium monochloride

cacl

303

ZnF^-

Zinc monofluoride anion

znf-

304

ZnF⁺

Zinc monofluoride cation

znf+

305

ZnCl

Zinc monochloride

zncl

306

BeCl^-

beryllium monochloride anion

becl-

307

BeCl⁺

beryllium monochloride cation

becl+

308

BF^-

Boron monofluoride anion

bf-

309

BF⁺

Boron monofluoride cation

bf+

310

AlF^-

Aluminum monofluoride anion

alf-

311

AlF⁺

Aluminum monofluoride cation

alf+

312

BCl

boron monochloride

bcl

313

BCl^-

boron monochloride anion

bcl-

314

BCl⁺

boron monochloride cation

bcl+

315

AlCl^-

aluminum monochloride anion

alcl-

316

AlCl⁺

aluminum monochloride cation

alcl+

317

BBr

Boron monobromide

bbr

318

AlI

Aluminum monoiodide

ali

319

CF^-

carbon monofluoride anion

cf-

320

CF⁺

carbon monofluoride cation

cf+

321

CCl

carbon monochloride

ccl

322

CCl^-

carbon monochloride anion

ccl-

323

CCl⁺

carbon monochloride cation

ccl+

324

SiCl^-

silicon monochloride anion

sicl-

325

SiCl⁺

silicon monochloride cation

sicl+

326

nitrogen fluoride

327

NF^-

nitrogen monofluorine anion

nf-

328

NF⁺

nitrogen monofluoirde cation

nf+

329

NCl^-

nitrogen monochloride anion

ncl-

330

NCl⁺

nitrogen monochloride cation

ncl+

331

phosphorus monofluoride

332

PF^-

phosphorus monofluoride anion

pf-

333

PF⁺

phosphorus monofluoride cation

pf+

334

PCl

phosphorus chloride

pcl

335

PCl^-

phosphorus monochloride anion

pcl-

336

PCl⁺

phosphorus monochloride cation

pcl+

337

SbF

Antimony monofluoride

sbf

338

SbCl

Antimony monochloride

sbcl

339

FO^-

flourine oxide anion

fo-

340

FO⁺

fluorine monoxide cation

fo+

341

ClO^-

chlorine monoxide anion

clo-

342

SF^-

sulfur monofluoride anion

sf-

343

SCl^-

sulfur monochloride anion

scl-

344

BrO^-

Bromine monoxide anion

bro-

345

Iodine monoxide

346

ClF^-

clorine monofluoride anion

clf-

347

BrF^-

bromine fluoride anion

brf-

348

BrF⁺

bromine fluoride cation

brf+

349

BrCl^-

bromine chloride anion

brcl-

350

BrCl⁺

bromine chloride cation

brcl+

351

Iodine monofluoride

352

ICl

Iodine monochloride

icl

353

IBr

Iodine monobromide

ibr

354

I₂

Iodine diatomic

355

I₂⁺

Iodine diatomic cation

i2+

356

HCCl

Chloromethylene

hccl

357

CHBr

bromomethylene

chbr

358

DOCl

Hypochlorous acid-d

docl

359

HOI

Hypoiodous acid

hoi

360

FHF

Hydrogen difluoride

fhf

361

FHF^-

Hydrogen difluoride anion

fhf-

362

NH₂F

monofluoroamine

nh2f

363

H₂F₂

Hydrogen fluoride dimer

h2f2

364

CD₃Cl

methyl chloride d3

cd3cl

365

CH₃I

methyl iodide

ch3i

366

SiH₃I

Silyl Iodide

sih3i

367

Ne₂

Neon diatomic

ne2

368

C₃⁺

carbon trimer cation

c3+

369

C₃H₃

Propargyl radical

propargyl

370

C₃H₃^-

Propargyl anion

c3h3-

371

C₃H₃⁺

cyclopropenyl cation

cpr+

372

C₃H₃⁺

Propargyl cation

c3h3+

373

C₃H₅⁺

Allyl cation

allyl+

374

Zn(CH₃)₂

dimethyl zinc

dmz

375

CuCN

Copper cyanide

cucn

376

CN₂

3H-Diazirin-3-ylidene

cn2

377

N₃^-

azide anion

n3-

378

HCNN

diazomethyl radical

hcnn

379

CH₂N₂

diazirine

ch2n2

380

CH₂NN

diazomethane

ch2nn

381

CH₃CN⁺

Acetonitrile cation

ch3cn+

382

NHCHNH₂

aminomethanimine

cn2h4

383

C₂H₅N

Aziridine

c2h5n

384

CH₂CHNH₂

aminoethene

385

CH₂NCH₃

N-methylmethanimine

nmm

386

CH₃CHNH

ethanimine

387

NH₂BHNH₂

diaminoborane

nh2bhnh2

388

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

389

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

390

CNO^-

fulminate

cno-

391

NCO^-

cyanate

nco-

392

SCN

thiocyanato radical

scn

393

SCN^-

thiocyanide anion

scn-

394

BO₂

Boron dioxide

bo2

395

BO₂^-

Boron dioxide anion

bo2-

396

BO₂⁺

Boron dioxide cation

bo2+

397

N₂O⁺

Nitrous oxide cation

n2o+

398

NNS

Nitrogen sulfide

nns

399

PPO

Phosphorus oxide phosphide

ppo

400

CO₂^-

Carbon dioxide anion

co2-

401

OCS⁺

Carbonyl sulfide cation

cos+

402

SiO₂

silicon dioxide

sio2

403

CS₂⁺

Carbon disulfide cation

cs2+

404

GeS₂

Germanium disulfide

ges2

405

SCTe

Carbon sulfide Telluride

scte

406

NO₂^-

Nitrogen dioxide anion

no2-

407

PO₂

Phosphorus dioxide

po2

408

PO₂^-

Phosphorus dioxide anion

po2-

409

PO₂⁺

Phosphorus dioxide cation

po2+

410

O₃^-

Ozone anion

o3-

411

O₃⁺

Ozone cation

o3+

412

SO₂^-

Sulfur dioxide anion

so2-

413

SO₂⁺

Sulfur dioxide cation

so2+

414

TeO₂

Tellurium Dioxide

teo2

415

CS₂H⁺

Carbon disulfide, protonated

cs2h+

416

HNCO

Isocyanic acid

hnco

417

HOCN

cyanic acid

hocn

418

HCO₂^-

formate anion

hco2-

419

HNNO

nitrosoazane

hnno

420

HOCO⁺

Hydrocarboxyl cation

hoco+

421

HNO₂

Nitrous acid

hno2

422

HNO₂⁺

nitrous acid cation

hno2+

423

CH₂CO⁺

Ketene cation

ch2co+

424

HCCOH

ethynol

hccoh

425

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

426

H₂O₃

Hydrogen trioxide

h2o3

427

NaOCH₃

Sodium methoxide

naoch3

428

CH₂CHO

Vinyloxy radical

ch2cho

429

CH₃CO

Acetyl radical

ch3co

430

CH₃CO^-

Acetyl anion

ch3co-

431

CH₃CO⁺

acetyl cation

ch3co+

432

CH₂OOH

CH2OOH radical

ch2ooh

433

CH₃OO

methylperoxy radical

ch3oo

434

CH₃OO^-

methylperoxy anion

ch3oo-

435

CH₃OO⁺

methylperoxy cation

ch3oo+

436

CH₂CHOH

ethenol

ch2choh

437

H₂CONH₂⁺

protonated formamide

h2conh2+

438

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

439

CH₂(OH)₂

methanediol

ch2o2h2

440

CH₃OOH

Methyl peroxide

ch3ooh

441

H₂OH₂CO

water formaldehyde dimer

h2oh2co

442

CH₃OHH₂O

methanol water dimer

ch3ohh2o

443

H₂OCH₃OH

water methanol dimer

h2och3oh

444

ZnF₂

Zinc difluoride

znf2

445

ICN

Cyanogen iodide

icn

446

BeF₂

Beryllium fluoride

bef2

447

MgF₂

Magnesium fluoride

mgf2

448

BeCl₂

Beryllium chloride

becl2

449

MgCl₂

Magnesium dichloride

mgcl2

450

CaCl₂

Calcium Chloride

cacl2

451

ZnCl₂

Zinc dichloride

zncl2

452

CaF₂

Calcium difluoride

caf2

453

BrNO

Nitrosyl bromide

brno

454

INO

Nitrosyl iodide

ino

455

CF₂^-

Difluoromethylene anion

cf2-

456

CF₂⁺

Difluoromethylene cation

cf2+

457

CCl₂

dichloromethylene

ccl2

458

CCl₂^-

dichloromethylene anion

ccl2-

459

CCl₂⁺

dichloromethylene cation

ccl2+

460

SiCl₂

Dichlorosilylene

sicl2

461

FOO

Dioxygen monofluoride radical

foo

462

ClOO

chloroperoxy radical

cloo

463

ClOO⁺

chloroperoxy cation

cloo+

464

OClO⁺

Chlorine dioxide cation

oclo+

465

ClS₂

Sulfur chloride

cls2

466

NF₂

Difluoroamino radical

nf2

467

NF₂⁺

Difluoroamino cation

nf2+

468

SF₂⁺

sulfur difluoride cation

sf2+

469

Cl₂O

Dichlorine monoxide

cl2o

470

BrOCl

Bromine hypochlorite

brocl

471

BrOBr

Bromine oxide

brobr

472

F₃^-

trifluoride anion

f3-

473

Cl₃^-

trichloride anion

cl3-

474

I₃^-

triiodide

i3-

475

HCCF⁺

fluoroacetylene cation

hccf+

476

COHCl

Formyl chloride

cohcl

477

COHBr

Formyl bromide

cohbr

478

BHF₂

Difluoroborane

bhf2

479

BHCl₂

Borane, dichloro-

bhcl2

480

HOClO

Chlorous acid

hoclo

481

CH₂FI

fluoroiodomethane

ch2fi

482

CH₂ClI

chloroiodomethane

ch2cli

483

CH₂BrI

bromoiodomethane

ch2bri

484

CH₂I₂

Diiodomethane

ch2i2

485

CH₂CHF⁺

fluoroethene cation

ch2chf+

486

C₂H₃I

Vinyl iodide

c2h3i

487

CH₃OCl

methyl hypochlorite

ch3ocl

488

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

489

C₂H₅I

Ethyl iodide

c2h5i

490

KrF₂

Krypton difluoride

krf2

491

XeF₂

Xenon difluoride

xef2

492

C₄⁺

Carbon tetramer cation

c4+

493

C₄H₄

cyclobutadiene

cbd

494

H₂CCCCH₂

Butatriene

h2cccch2

495

CH₂CHCHCH₂

1,3-Butadiene

c106990

496

CH₃CCCH₃

2-Butyne

c503173

497

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

498

B(CH₃)₃

trimethylborane

bme3

499

Al(CH₃)₃

trimethyl aluminum

tma

500

C(CH₃)₃

Tert-butyl radical

tbutyl

501

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

502

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

503

SiH(CH₃)₃

trimethylsilane

trimsi

504

C₂N₂⁺

Cyanogen cation

c2n2+

505

P₄

Phosphorus tetramer

506

CH₅N₃

Guanidine

guanidine

507

CH₆N₃⁺

guanidinium

ch6n3+

508

C₃H₇N

Azetidine

azet

509

C₂H₈N₂

Ethylenediamine

ethdiam

510

CH₃NHNHCH₃

dimethyl hydrazine

dmh

511

As(CH₃)₃

trimethyl arsine

tmas

512

Li₂O₂

dilithium dioxide

li2o2

513

B₂O₂

Diboron dioxide

b2o2

514

CO₃^--

carbonate

co3--

515

NO₃

Nitrogen trioxide

no3

516

NO₃⁺

nitrogen trioxide cation

no3+

517

SO₃^-

Sulfur trioxide anion

so3-

518

SO₃⁺

Sulfur trioxide cation

so3+

519

SeO₃

selenium trioxide

seo3

520

TeO₃

Tellurium trioxide

teo3

521

HCO₃^-

bicarbonate anion

hco3-

522

C₂H₂CO

cyclopropenone

c2h2co

523

HCCCHO

2-propynal

hcccho

524

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

525

H₂CO₃

Carbonic acid

h2co3

526

H₂CS₃

thiocarbonic acid

h2cs3

527

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

528

CH₃COO^-

acetate anion

ch3coo-

529

H₃BO₃

Boric acid

h3bo3

530

H₃CO₃⁺

carbonic acid, protonated

h3co3+

531

C₃H₄O

2-Propyn-1-ol

c107197

532

C₃H₄O

allenol

c9000071

533

C₃H₄O

Methylketene

c6004440

534

NH₂CONH₂⁺

Urea cation

urea+

535

NH₂CSNH₂

Thiourea

thiourea

536

C₂H₄O₂

1,3-dioxetane

c2h4o2

537

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

538

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

539

HCOOHH₂O

Formic acid water dimer

hcoohh2o

540

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

541

CH₃CSCH₃

Thioacetone

ch3csch3

542

C₂H₆O₂

1,2-Ethanediol

ethdiol

543

CH₃OOCH₃

dimethylperoxide

dmp

544

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

545

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

546

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

547

C₃H₇SH

1-Propanethiol

prsh

548

CH₃CHSHCH₃

2-Propanethiol

isoprsh

549

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

550

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

551

Na₂F₂

Sodium Fluoride Dimer

na2f2

552

Na₂Cl₂

Disodium dichloride

na2cl2

553

C₂F₂

difluoroacetylene

c2f2

554

C₂Cl₂

dichloroacetylene

c2cl2

555

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

556

BrONO

Bromine nitrite

brono

557

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

558

COFCl

Carbonic chloride fluoride

cofcl

559

Cl₂CS

Thiophosgene

cl2cs

560

COBr₂

Carbonic dibromide

cobr2

561

BF₃

Borane, trifluoro-

bf3

562

BF₃^-

Borane, trifluoro- anion

bf3-

563

AlF₃

Aluminum trifluoride

alf3

564

AlF₂Cl

Aluminum chloride difluoride

alclf2

565

AlFCl₂

Aluminum dichloride fluoride

alcl2f

566

AlCl₃

Aluminum trichloride

alcl3

567

BBr₃

Boron tribromide

bbr3

568

AlBr₃

Aluminum Bromide

albr3

569

ClO₃

Chlorine trioxide

clo3

570

ClO₃^-

chlorate anion

clo3-

571

BrO₃^-

Bromate anion

bro3-

572

CF₃

Trifluoromethyl radical

cf3

573

CCl₃

Trichloromethyl radical

ccl3

574

CCl₃^-

Trichloromethyl anion

ccl3-

575

CCl₃⁺

Trichloromethyl cation

ccl3+

576

SiCl₃

trichlorosilyl radical

sicl3

577

SiCl₃⁺

trichlorosilyl cation

sicl3+

578

F₂SO

Thionyl Fluoride

f2so

579

FSSF

Difluorodisulfane

fssf

580

S₂F₂

Thio-thionyl fluoride

s2f2

581

SeOCl₂

selenium oxychloride

seocl2

582

NF₃^-

Nitrogen trifluoride anion

nf3-

583

NF₃⁺

Nitrogen trifluoride cation

nf3+

584

SbF₃

Antimony Trifluoride

sbf3

585

SbCl₃

Antimony Trichloride

sbcl3

586

AsBr₃

Arsenic tribromide

asbr3

587

NI₃

Nitrogen triiodide

ni3

588

PI₃

Phosphorus triiodide

pi3

589

ClSSCl

Disulfur dichloride

s2cl2

590

BrF₃

Bromine trifluoride

brf3

591

IF₃

iodone trifluoride

if3

592

CHF₂Cl

difluorochloromethane

chf2cl

593

CDCl₃

trichloromethane-d

cdcl3

594

CHF₂I

difluoroiodomethane

chf2i

595

CHFClI

fluorochloroiodomethane

chfcli

596

CHCl₂I

dichloroiodomethane

chcl2i

597

CHClBr₂

Methane, dibromochloro-

chclbr2

598

CHI₃

Iodoform

chi3

599

C₂H₂F₂

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

c2h2f2e

600

C₂H₂F₂

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

c2h2f2z

601

CHClCHCl

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

chclchcle

602

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

603

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

604

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

605

CH₂CFCH₃

2-fluoropropene

2fpro

606

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

607

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

608

CH₃CH₂CH₂Br

n-propyl bromide

prbr

609

CH₃CHBrCH₃

i-propyl bromide

iprbr

610

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

611

C₅H₅

cyclopentadienyl radical

c5h5

612

C₅H₅^-

cylopentadienyl anion

c5h5-

613

C₅H₆

1,3-Cyclopentadiene

c542927

614

C₅H₆

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

c78808

615

C₅H₆

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

c2004695

616

C₅H₆

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

c1574409

617

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

618

C₅H₆

Cyclopropylacetylene

c6746947

619

C₅H₇

1,3-pentadienyl radical

pdyl

620

C₅H₇

cyclopentenyl radical

cpyl

621

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

622

C₅H₈

1,2-Pentadiene

c591957

623

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

624

C₅H₈

1,3-Pentadiene, (E)-

c2004708

625

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

626

C₅H₈

1,4-Pentadiene

c591935

627

C₅H₈

1-pentyne

a1pentyne

628

C₅H₈

2,3-Pentadiene

c591968

629

C₅H₈

Cyclobutane, methylene-

c1120565

630

C₅H₈

Cyclopentene

c142290

631

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

632

C₅H₁₀

1-Butene, 2-methyl-

c563462

633

C₅H₁₀

2-Butene, 2-methyl-

c513359

634

C₅H₁₀

2-Pentene, (E)-

c646048

635

C₅H₁₀

2-Pentene, (Z)-

c627203

636

C₅H₁₀

Cyclopentane

c287923

637

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

638

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

639

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

640

C₅H₁₂

Butane, 2-methyl-

buta2

641

C₅H₁₂

Pentane

pentane

642

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

643

Si(CH₃)₄

tetramethylsilane

tms

644

N₂O₃

Dinitrogen trioxide

n2o3

645

C₃H₂N₂

Malononitrile

c3h2n2

646

C₂H₃N₃

1H-1,2,4-Triazole

c288880

647

C₃H₄N₂

1H-Pyrazole

1hpyraz

648

C₄H₅N

(E)-2-Butenenitrile

c627269

649

C₄H₅N

(Z)-2-Butenenitrile

c1190767

650

C₄H₅N

2H-pyrrole

pyrrole2

651

C₄H₅N

3H-pyrrole

pyrrole3

652

C₄H₅N

Cyclopropanecarbonitrile

c5500210

653

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

654

C₃H₆N₂

3-Aminopropionitrile

c151188

655

C₅H₈

Bicyclo[2.1.0]pentane

c185944

656

C₅H₈

Spiropentane

c157404

657

C₄H₉N

Cyclobutylamine

cbam

658

C₄H₉N

Pyrrolidine

pyrrolidine

659

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

660

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

661

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

662

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

663

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

664

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

665

C₃O₂⁺

Carbon suboxide cation

c3o2+

666

CaCO₃

Calcium Carbonate

caco3

667

ONONO

Nitrosyl nitrite

onono

668

PO₄^---

phosphate

po4---

669

SO₄^--

sulfate

so4--

670

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

671

C₃H₂O₂

Propiolic acid

c3h2o2

672

CHOCOOH

oxo acetic acid

oaa

673

H₂SO₄

Sulfuric acid

h2so4

674

H₂SeO₄

Selenic acid

h2seo4

675

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

676

CH₃NO₃

Methyl nitrate

ch3no3

677

H₃PO₄

Phosphoric Acid

h3po4

678

C₄H₄O⁺

Furan cation

furan+

679

C₄H₄S

Thiophene

furans

680

C₃H₄O₂

β–Propiolactone

beta

681

C₃H₄O₂

2-Propenoic acid

propenoic2

682

C₃H₄O₂

Methyl glyoxal

megly

683

C₃H₄O₂

propanedial

684

C₃H₄O₂

propenalol

685

HOCHCCHOH

allenediol

aldiol

686

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

687

C₂H₄O₃

trioxolane124

triox

688

HOCH₂COOH

Hydroxyacetic acid

hac

689

CH₂CHCONH₂

Acrylamide

c79061

690

CH₅N₃S

Hydrazinecarbothioamide

c79196

691

H₂NCH₂COOH

Glycine

glycine

692

C₄H₆O

cis-2-butenal

butenal2c

693

C₄H₆O

Cyclobutanone

cbutone

694

C₄H₆O

Furan, 2,3-dihydro-

furan23h

695

C₄H₆O

Furan, 2,5-dihydro-

furan25h

696

CH₂CHOCHCH₂

Vinyl ether

vinylether

697

CHOCHCHCH₃

2-Butenal

butenal2

698

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

699

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

700

C₂H₆N₂O

Urea, methyl-

c598505

701

C₃H₆O₂

1,3-Dioxolane

dioxolane

702

CH₃COOCH₃

methyl acetate

aame

703

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

704

C₃H₇NO

dimethylformamide

dmf

705

C₃H₇NO

Propanamide

propanam

706

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

707

C₄H₈O

Cyclobutanol

c2919235

708

C₄H₈O

Furan, tetrahydro-

thf

709

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

710

CH₃COCH₂CH₃

2-Butanone

buta2one

711

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

712

CHOCH₂CH₂CH₃

Butanal

butanal

713

C₃H₈O₂

1,3-Propanediol

c504632

714

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

715

C₃H₈O₂

Methane, dimethoxy-

c109875

716

C₃H₈O₂

Propylene glycol

c57556

717

C₃H₈S₂

1,3-Propanedithiol

c109808

718

C₄H₁₀O

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

butanol2

719

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

720

C₄H₁₀O

Propane, 2-methoxy-

c598538

721

C₄H₁₀O⁺

1-Butanol cation

butanol1+

722

C₂H₅SC₂H₅

Diethyl sulfide

etset

723

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

724

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

725

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

726

FNO₃

Fluorine nitrate

fno3

727

ClONO₂

Chlorine nitrate

clono2

728

TiCl₄

Titanium tetrachloride

ticl4

729

ClO₄^-

perchlorate anion

clo4-

730

BF₄^-

tetrafluoroboron anion

bf4-

731

ClFO₃

Perchloryl fluoride

clfo3

732

SO₂Cl₂

Sulfuryl chloride

so2cl2

733

F₃NO

Nitrogen trifluoride oxide

f3no

734

F₃PO

Phosphoryl fluoride

pf3o

735

Cl₃PO

Phosphoryl chloride

pcl3o

736

CF₄

Carbon tetrafluoride

cf4

737

SiF₄

Silicon tetrafluoride

sif4

738

CFCl₃

Trichloromonofluoromethane

cfcl3

739

CCl₄⁺

Carbon tetrachloride cation

ccl4+

740

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

741

SiCl₄

Silane, tetrachloro-

sicl4

742

CF₃I

trifluoroiodomethane

cf3i

743

CBrCl₃

Methane, bromotrichloro-

cbrcl3

744

GeCl₄

Germanium Tetrachloride

gecl4

745

CCl₃I

trichloroiodomethane

ccl3i

746

CFClBrI

fluorochlorobromoiodomethane

cfclbri

747

CF₂I₂

difluorodiiodomethane

cf2i2

748

CCl₂I₂

dichlorodiiodomethane

ccl2i2

749

CBr₃I

tribromoiododmethane

cbr3i

750

CI₄

tetraiodomethane

ci4

751

SiI₄

silicon tetraiodide

sii4

752

C₂HF₃

Trifluoroethylene

c2hf3

753

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

754

CHClCCl₂

Trichloroethylene

chclccl2

755

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

756

HClO₄

perchloric acid

hclo4

757

HSO₃F

Fluorosulfonic acid

hso3f

758

CF₃OH

trifluoromethanol

cf3oh

759

CHClCCHCl

1,3-dichloroallene

chclcchcl

760

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

761

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

762

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

763

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

764

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

765

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

766

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

767

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

768

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

769

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

770

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

771

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

772

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

773

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

774

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

775

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

776

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

777

CH₃CClCHCH₃

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

bute2cl2e

778

CH₃CClCHCH₃

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

bute2cl2z

779

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

780

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

781

C₄H₉F

1-fluorobutane

butaf1

782

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

783

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

784

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

785

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

786

XeF₄

Xenon tetrafluoride

xef4

787

C₆H₄

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

c6h4e

788

C₆H₄

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

c6h4z

789

C₆H₄

Benzyne

benzyne

790

C₆H₅

phenyl

791

C₆H₅^-

phenyl anion

phenyl-

792

C₆H₆

2,4-Hexadiyne

hexadiyne

793

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

794

C₆H₆⁺

Benzene cation

c6h6+

795

C₆H₈

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

c821078

796

C₆H₈

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

hexatri135

797

C₆H₈

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

hetr234c

798

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

799

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

800

C₆H₈

3-Methylenecyclopentene

c930267

801

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

802

C₆H₈

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

c30830207

803

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

804

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

805

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

806

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

807

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

808

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

809

C₆H₁₀

1-Hexyne

hexyne1

810

C₆H₁₀

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

hexdi24ee

811

C₆H₁₀

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

hexdi24ez

812

C₆H₁₀

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

hexdi24zz

813

C₆H₁₀

2-Hexyne

c764352

814

C₆H₁₀

cyclohexene

815

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

816

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

817

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

818

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

819

C₆H₁₂

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

dmcb12t

820

C₆H₁₂

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

dmcb13t

821

C₆H₁₂

(E)-2-Hexene

e2hexene

822

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

823

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

824

C₆H₁₂

(Z)-hex-2-ene

z2hexene

825

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

826

C₆H₁₂

3-methylenepentane

c760214

827

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

828

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

829

C₆H₁₂

Cyclohexane

cyclohexane

830

C₆H₁₂

Cyclopentane, methyl-

c96377

831

C₆H₁₂

Ethylcyclobutane

c4806615

832

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

833

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

834

C₆H₁₄

Hexane

hexane

835

C₆H₁₄

Pentane, 2-methyl-

penta2

836

C₆H₁₄

Pentane, 3-methyl-

penta3

837

C₄N₂

2-Butynedinitrile

c4n2

838

C₂H₂N₄

sym-tetrazine

ttz

839

C₃H₃N₃

1,3,5-Triazine

triazine135

840

CH₃N₅

5-Aminotetrazole

c4418615

841

C₄H₄N₂

1,3-Diazine

diazine13

842

C₄H₄N₂

Pyrazine

pyrazine

843

C₄H₄N₂

Pyridazine

pyridazine

844

C₄H₄N₂

Succinonitrile

c110612

845

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

846

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

847

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

848

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

849

C₅H₅N

E-2,4-pentadienenitrile

bdcn

850

C₅H₅N

Pyridine

pyridine

851

B₃N₃H₆

borazine

852

C₆H₆

Fulvene

fulvene

853

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

854

C₅H₇N

(E)-2-Pentenenitrile

c26294984

855

C₅H₇N

(E)-3-Pentenenitrile

c16529661

856

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

857

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

858

C₅H₇N

Cyclobutanecarbonitrile

c4426113

859

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

860

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

861

C₅H₉N

Pentanenitrile

c110598

862

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

863

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

864

C₅H₁₁N

Cyclopentanamine

cypentam

865

C₅H₁₁N

Piperidine

piper

866

C₄H₁₂N₂

1,2-Butanediamine

c4426486

867

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

868

Li₂CO₃

Lithium Carbonate

li2co3

869

Na₂CO₃

Sodium Carbonate

na2co3

870

C₂O₄^--

oxalate anion

c2o4

871

N₂O₄

Dinitrogen tetroxide

n2o4

872

C₂H₃NO₃

Oxamic acid

oxamic

873

C₄H₄O₂

2(5H)-Furanone

furanone

874

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

875

C₂H₄N₂O₂

Oxalamide

oxalamide

876

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

877

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

878

C₄H₅NO

3-Methylisoxazole

isox3m

879

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

880

C₄H₅NS

4-Methylthiazole

c693958

881

C₅H₆O

2-methylfuran

furan2m

882

C₅H₆O

3-Methylfuran

furan3m

883

C₅H₆S

Thiophene, 2-methyl-

c554143

884

C₅H₆S

Thiophene, 3-methyl-

c616444

885

C₄H₆O₂

2,3-Butanedione

c431038

886

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

887

C₄H₆O₂

Crotonic Acid

crot

888

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

889

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

890

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

891

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

892

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

893

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

894

C₄H₆OS

Vinyl sulfoxide

c1115157

895

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

896

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

897

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

898

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

899

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

900

C₄H₇NO

2-Pyrrolidinone

c616455

901

C₄H₇NO

Ethoxyacetonitrile

etoaccn

902

C₄H₇NO

Methacrylamide

c79390

903

C₄H₇NO

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

c1120645

904

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

905

C₃H₇ONO

Propyl nitrite

prono

906

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

907

CH₃CH(NH₂)COOH

Alanine

alanine

908

CH₃NHCH₂COOH

Sarcosine

sarcosine

909

NH₂CH₂CH₂COOH

β–alanine

betaalanine

910

NH₂COOC₂H₅

Urethane

urethane

911

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

912

C₅H₈O

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

c1487156

913

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

914

NH₂CONHC₂H₅

Urea, ethyl-

c625525

915

C₄H₈O₂

1,3-Dioxane

dioxan13

916

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

917

C₄H₈O₂

1,4-Dioxane

dioxan14

918

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

919

C₄H₈OS

s-Ethyl thioacetate

c625605

920

C₃H₈O₃

1,2,3-Propanetriol

glycerin

921

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

922

C₄H₉NO

Butanamide

c541355

923

C₄H₉NO

Propanamide, 2-methyl-

c563837

924

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

925

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

926

C₅H₁₀O

2-Pentanone

mpk

927

C₅H₁₀O

Cyclopentanol

c96413

928

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

929

C₅H₁₀O

Pentanal

pal

930

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

931

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

932

C₅H₁₀S

Cyclopentanethiol

c1679078

933

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

934

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

935

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

936

C₄H₁₀O₂

1,3-Butanediol

budiol13

937

C₄H₁₀O₂

1,4-Butanediol

budiol14

938

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

939

C₄H₁₀OS

Diethyl sulfoxide

c70291

940

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

941

C₄H₁₁NO

Diethylhydroxylamine

c3710847

942

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

943

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

944

C₅H₁₂O

1-Pentanol

pentanol1

945

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

946

C₅H₁₂O

2-Pentanol

peol2

947

C₅H₁₂O

3-Pentanol

pentan3ol

948

C₅H₁₂O

Butane, 1-methoxy-

meobu

949

C₅H₁₂O

Propane, 1-ethoxy-

proet

950

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

951

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

952

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

953

C₅H₁₂S

1-Pentanethiol

c110667

954

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

955

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

956

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

957

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

958

C₅H₁₂S

Ethyl propyl sulfide

c4110503

959

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

960

C₅H₁₂S

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

c6163640

961

CF₃CN

Acetonitrile, trifluoro-

cf3cn

962

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

963

B₂F₄

Diboron tetrafluoride

b2f4

964

C₂F₄

Tetrafluoroethylene

c2f4

965

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

966

C₂FCl₃

fluorotrichloroethene

c2fcl3

967

C₂Cl₄

Tetrachloroethylene

c2cl4

968

AsF₅

Arsenic pentafluoride

asf5

969

PCl₅

Phosphorus pentachloride

pcl5

970

SbCl₅

Antimony pentachloride

sbcl5

971

BrF₅

bromine pentafluoride

brf5

972

ClF₅

chlorinepentafluoride

clf5

973

IF₅

pentafluoroiodine

if5

974

CF₃CHO

trifluoroacetaldehyde

cf3cho

975

CCl₃CHO

trichloroacetaldehyde

ccl3cho

976

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

977

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

978

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

979

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

980

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

981

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

982

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

983

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

984

C₄H₈Cl₂

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

c2211678

985

C₄H₈Cl₂

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

c4028562

986

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

987

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

988

C₆H₅CH₂

benzyl radical

benzyl

989

C₆H₅CH₃

toluene

990

C₇H₈

cycloheptatriene

cht

991

C₇H₈

Norbornadiene

norbor

992

C₇H₈

Quadricyclane

qucy

993

C₇H₁₄

cycloheptane

c7h14

994

C₇H₁₆

2-methylhexane

2mhex

995

C₇H₁₆

3-methylhexane

hex3m

996

C₇H₁₆

heptane

997

C₆H₇N

2-Methylpyridine

998

C₆H₅NH₂

aniline

999

C₆H₁₃N

2-Methylpiperidine

pip2m

1000

C₆H₁₃N

cyclohexanamine

cham

1001

C₆H₁₅N

triethylamine

tea

1002

N₂O₅

Dinitrogen pentoxide

n2o5

1003

C₄H₂O₃

Maleic Anhydride

malan

1004

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1005

C₆H₅O

phenoxy radical

phenoxy

1006

C₅H₅NO

2(1H)-Pyridinone

c72762006

1007

C₅H₅NO

2(3H)-Pyridinone

c9000048

1008

C₅H₅NO

2(5H)-Pyridinone

c9000037

1009

C₅H₅NO

2-Pyridinol

c109104

1010

C₅H₅NO

3(2H)-Pyridinone

c9000004

1011

C₅H₅NO

3(4H)-Pyridinone

c9000026

1012

C₅H₅NO

3(6H)-Pyridinone

c9000015

1013

C₅H₅NO

3-Pyridinol

c109002

1014

C₅H₅NO

4(1H)-Pryidinone

c9000060

1015

C₅H₅NO

4(3H)-Pryidinone

c9000059

1016

C₅H₅NO

4-Pyridinol

c626642

1017

C₆H₅OH

phenol

1018

C₆H₆O

2,4-Cyclohexadienone

c24599573

1019

C₆H₅SH

Benzenethiol

phsh

1020

C₄H₈O₂S

Sulfolane

sulfolane

1021

CH(C₂H₃)₃

trivinyl methane

tvm

1022

C₆H₁₀O

cyclohexanone

chexo

1023

C₆H₁₂O

hexanal

c6h12o

1024

C₃H₇OC₃H₇

di-n-propyl ether

propr

1025

F₂CCCF₂

tetrafluoroallene

pfa

1026

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1027

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1028

CF₃CHCl₂

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

cf3chcl2

1029

CHCl₂CClF₂

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

chcl2cclf2

1030

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1031

C₆H₅F

Fluorobenzene

bzf

1032

C₆H₅Cl

chlorobenzene

bzcl

1033

C₆H₅Br

bromobenzene

bzbr

1034

C₆H₅CCH

phenylacetylene

phac

1035

C₈H₆

benzocyclobutadiene

bcbd

1036

C₈H₆

Pentalene

pentalene

1037

C₆H₅CHCH₂

Styrene

styrene

1038

C₈H₈

cyclooctatetraene

cot

1039

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1040

CH₃C₆H₄CH₃

meta-xylene

mxylene

1041

CH₃C₆H₄CH₃

paraxylene

pxylene

1042

C₈H₁₈

Octane

c8h18

1043

C₆H₅CN

phenyl cyanide

phcn

1044

C₄O₄^--

squarate dianion

c4o4--

1045

S₈

Octasulfur

1046

C₆H₄O₂

parabenzoquinone

pbq

1047

C₄H₄N₂O₂

Uracil

uracil

1048

C₆H₅OCH₃

Anisole

anisole

1049

C₆H₁₂O₂

Methyl pivalate

c598981

1050

C₆H₁₂O₂

Hexanoic acid

hexa

1051

C₄F₄

tetrafluorcyclobutadiene

c4f4

1052

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1053

CF₂ClCF₂Cl

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

cf2clcf2cl

1054

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1055

CF₂ClCFCl₂

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

cf2clcfcl2

1056

CF₃CCl₃

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

cf3ccl3

1057

C₂F₆

hexafluoroethane

c2f6

1058

IF₇

Iodine heptafluoride

if7

1059

C₆H₄F₂

metadifluorobenzene

mdfb

1060

C₆H₄F₂

orthodifluorobenzene

odfb

1061

C₉H₈

Indene

indene

1062

C₉H₈

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

snt

1063

C₉H₁₂

n-propyl benzene

prbz

1064

C₅H₄N₄

purine

1065

C₈H₇N

Indole

indole

1066

C₆H₅NO₂

Nitrobenzene

c6h5no2

1067

C₆H₅COOH

benzoic acid

benzo

1068

CH₃COC₆H₅

acetophenone

acph

1069

C₃Cl₃N₃

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

c3cl3n3

1070

C₁₀H₁₆

adamantane

1071

C₆N₄

Tetracyanoethylene

tcne

1072

C₄F₆

perfluorobutadiene

c4f6

1073

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1074

C₃F₈

perfluoropropane

c3f8

1075

Fe(CO)₅

Iron pentacarbonyl

ipc

1076

Fe(C₅H₅)₂

ferrocene

fecp2

1077

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1078

C₁₂H₈

Acenaphthylene

acenaph

1079

C₁₂H₁₀

biphenyl

1080

C₁₂H₁₀

Heptalene

heptalene

1081

C₆F₆

hexafluorobenzene

c6f6

1082

C₁₄H₁₀

Anthracene

anth

1083

C₁₄H₁₀

Phenanthrene

phenanthrene

1084

C₁₆H₁₀

Pyrene

pyrene

1085

C₁₈H₁₂

Tetracene

tetracene

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