CCCBDB List of Species with completed calculations

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List of which calculations are completed at B2PLYP=FULL /3-21G*

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li^-	Lithium atom anion	¹S	K_h
12	K	Potassium atom	²S	K_h
13	LiH⁺	lithium hydride cation	²Σ	C_∞v
14	KH	Potassium hydride	¹Σ	C_∞v
15	BeH	beryllium monohydride	²Σ	C_∞v
16	MgH	magnesium monohydride	²Σ	C_∞v
17	TiH	Titanium monohydride	⁴Φ	C_∞v
18	ZnH⁺	Zinc, protonated
19	BeH₂⁺	Beryllium dihydride cation
20	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
21	Al	Aluminum atom	²P	K_h
22	Al^-	Aluminum atom anion	³P	K_h
23	Al⁺	Aluminum atom cation	¹S	K_h
24	Sc	Scandium atom	²D	K_h
25	Sc⁺	Scandium cation	³D	K_h
26	Ga	Gallium atom	²P
27	Ga^-	Gallium atom anion	³P	O_h
28	Ga⁺	Gallium atom cation	¹S
29	BH	Boron monohydride	¹Σ	C_∞v
30	BH	Boron monohydride	³Π	C_∞v
31	ScH	Scandium monohydride	¹Σ	C_∞v
32	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
33	GaH	Gallium monohydride	¹Σ	C_∞v
34	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
35	BH₃⁺	boron trihydride cation	²B₂	C_2v
36	BH₃⁺	boron trihydride cation		C_2v
37	AlH₃	aluminum trihydride	¹A₁^'	D_3h
38	AlH₃^-	aluminum trihydride anion		C_3v
39	ScH₃	Scandium trihydride	¹A₁^'	D_3h
40	ScH₃	Scandium trihydride	¹A₁	C_3v
41	BH₄	borohydride	²B₂	C_2v
42	BH₄^-	borohydride anion	¹A₁	T_d
43	C	Carbon atom	³P₀	K_h
44	C^-	Carbon atom anion	²D	K_h
45	Si	Silicon atom	³P	K_h
46	Si	Silicon atom	¹S	K_h
47	Si^-	Silicon atom anion	⁴S	K_h
48	Ge	Germanium atom	³P	K_h
49	Ge^-	Germanium anion	⁴S	K_h
50	Ge⁺	Germanium cation	²P	K_h
51	Sn	Tin atom
52	Sn⁺	Tin cation
53	CH	Methylidyne	²Π_1/2	C_∞v
54	SiH	Silylidyne	²Π	C_∞v
55	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
56	GeH	germylidene	²Π	C_∞v
57	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
58	CH₂	Methylene	³B₁	C_2v
59	CH₂	Methylene	³Σ_G	D_∞h
60	CH₂	Methylene	¹A₁	C_2v
61	CH₂^-	methylene anion	²B₁	C_2v
62	CH₂⁺	methylene cation	²A₁	C_2v
63	CH₂⁺	methylene cation	²Π	D_∞h
64	GeH₂	germylene	¹A₁	C_2v
65	CH₃	Methyl radical	²A₁	D_3h
66	CH₃^-	methyl anion	¹A₁	C_3v
67	CH₃⁺	methyl cation	¹A₁^'	D_3h
68	SiH₃	Silyl radical	²A₁	C_3v
69	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
70	GeH₃	Germyl radical	²A₁	C_3v
71	GeH₃⁺	germyl cation	¹A₁^'	D_3h
72	CH₄	Methane	¹A₁	T_d
73	CH₄^-	Methane anion	²A₁	T_d
74	CH₄^-	Methane anion	²A₁	C_3v
75	SiH₂D₂	silane-d2
76	SiH₄	Silane	¹A₁	T_d
77	GeH₄	Germane	¹A₁	T_d
78	SnH₄	Stannane
79	SiH₅⁺	Silane, protonated
80	N	Nitrogen atom	⁴S	K_h
81	P	Phosphorus atom	⁴S	K_h
82	V	Vanadium atom	⁴F	K_h
83	V⁺	Vanadium atom cation	⁵D	K_h
84	As	Arsenic atomic	⁴S	K_h
85	As^-	Arsenic anion	³P	K_h
86	As⁺	Arsenic cation	³P	K_h
87	Sb	Antimony atom
88	PH	phosphorus monohydride	³Σ^-	C_∞v
89	AsH	Arsenic monohydride	³Σ	C_∞v
90	SbH	Antimony monohydride
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	SbH₃	Stibine
102	AsH₄⁺	Arsonium
103	NH₄	Ammonium radical
104	NH₄⁺	ammonium cation	¹A₁	T_d
105	PH₄	Phosphoranyl radical
106	PH₄⁺	phosphonium cation
107	O	Oxygen atom	³S	K_h
108	S	Sulfur atom	³P	K_h
109	S	Sulfur atom
110	S^-	Sulfur atom anion	²P	K_h
111	S⁺	Sulfur atom cation	⁴S	K_h
112	Se	Selenium atom	³P	K_h
113	Se^-	Selenium atom anion	²P	K_h
114	Se⁺	Selenium atom cation	⁴S	K_h
115	Te	Tellurium atom
116	Te⁺	Tellurium atom cation
117	OH	Hydroxyl radical	²Π	C_∞v
118	OH^-	hydroxide anion	¹Σ	C_∞v
119	OH⁺	hydoxyl cation	³Σ	C_∞v
120	HS	Mercapto radical	²Π	C_∞v
121	HS^-	mercapto anion	¹Σ	C_∞v
122	HS⁺	sulfur monohydride cation	³Σ	C_∞v
123	CrH	Chromium hydride	⁶Σ	C_∞v
124	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
125	HSe	Selenium monohydride	²Π	C_∞v
126	HSe^-	selenium monohydride anion	¹Σ	C_∞v
127	HSe⁺	selenium monohydride cation	³Σ	C_∞v
128	TeH	Telluryl radical
129	H₂O	Water	¹A₁	C_2v
130	H₂O^-	water anion	²A₁	C_2v
131	H₂O^-	water anion	²A^'	C_s
132	H₂O⁺	water cation	²B₁	C_2v
133	HDO	Water-d1	¹A₁	C_2v
134	H₂S	Hydrogen sulfide	¹A₁	C_2v
135	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
136	H₂Se	Hydrogen selenide	¹A₁	C_2v
137	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
138	H₂Te	Hydrogen Telluride
139	H₃O⁺	hydronium cation	¹A₁	C_3v
140	H₃S⁺	Sulfonium cation	¹A₁	C_3v
141	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
142	F	Fluorine atom	²P	K_h
143	F^-	Fluorine atom anion	¹S	K_h
144	F⁺	Fluorine atom cation	³S	K_h
145	F⁺	Fluorine atom cation	¹D	K_h
146	Cl	Chlorine atom	²P	K_h
147	Cl^-	Chlorine atom anion	¹S	K_h
148	Cl⁺	Chlorine atom cation	³P	K_h
149	Cl⁺	Chlorine atom cation	¹D	K_h
150	Br	Bromine atom	²P	K_h
151	Br^-	Bromine atom anion	¹S	K_h
152	Br⁺	Bromine atom cation	³P	K_h
153	HF	Hydrogen fluoride	¹Σ	C_∞v
154	HF^-	hydrogen fluoride anion	²Σ	C_∞v
155	HF⁺	hydrogen fluoride cation	²Π	C_∞v
156	HCl	Hydrogen chloride	¹Σ	C_∞v
157	HCl^-	hydrogen chloride anion	²Σ	C_∞v
158	HCl⁺	hydrogen chloride cation	²Π	C_∞v
159	HBr	hydrogen bromide	¹Σ	C_∞v
160	HBr^-	hydrogen bromide anion	²Σ	C_∞v
161	HBr⁺	hydrogen bromide cation	²Π	C_∞v
162	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
163	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
164	Ne	Neon atom	¹S	K_h
165	Ne	Neon atom
166	Kr	Krypton atom	¹S	K_h
167	Kr⁺	Krypton cation	²P	K_h
168	Xe	Xenon atom	¹S	K_h
169	HeLi⁺	Helium Lithium cation
170	NeH	neon hydrogen	²Σ	C_∞v
171	ArH⁺	Argon hydride cation	¹Σ	C_∞v
172	KrH⁺	Protonated Krypton	¹Σ	C_∞v
173	XeH⁺	Xenon, protonated	¹Σ	C_∞v
174	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
175	NaLi	lithium sodium	¹Σ	C_∞v
176	Na₂	Sodium diatomic	¹Σ_g	D_∞h
177	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
178	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
179	NaK⁺	Sodium Potassium diatomic cation		1
180	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
181	BeMg	Beryllium Magnesium	¹Σ	C_∞v
182	LiB	Lithium boride	³Π	C_∞v
183	LiAl	Lithium Aluminum
184	NaAl	Sodium aluminum	¹Σ	C_∞v
185	BeB	Beryllium monoboride	²Π	C_∞v
186	B₂	Boron diatomic	³Σ_g	D_∞h
187	B₂	Boron diatomic	¹Σ_g	D_∞h
188	B₂	Boron diatomic	⁵Σ_u	D_∞h
189	B₂⁺	Boron diatomic cation	²Π	D_∞h
190	BAl	Boron Aluminum	³Σ	C_∞v
191	BGa	Boron Gallium	³Σ	C_∞v
192	AlGa	Aluminum Gallium	³Σ	C_∞v
193	AlGa	Aluminum Gallium	¹Σ	C_∞v
194	Ga₂	Gallium diatomic	³P_iu
195	HBBH	Diborane(2)	³Σ_G	D_∞h
196	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
197	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
198	B₂H₆	Diborane	¹A_g	D_2h
199	B₂H₆⁺	Diborane cation
200	Al₂H₆	dialane	¹A_G	D_2h
201	Ga₂H₆	digallane	¹A_G	D_2h
202	BeC	Beryllium Carbide	³Σ^-	C_∞v
203	BeC	Beryllium Carbide
204	CaC	Calcium monocarbide
205	AlC	Aluminum carbide	⁴Σ	C_∞v
206	BSi	Boron silicide	⁴Σ	C_∞v
207	BSi	Boron silicide	²Σ	C_∞v
208	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
209	C₂	Carbon diatomic	³Σ_g^-
210	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
211	SiC	silicon monocarbide	³Σ	C_∞v
212	SiC	silicon monocarbide	¹Σ	C_∞v
213	GeC	Germanium monocarbide	¹Σ	C_∞v
214	SiGe	Silicon Germanium
215	C₂H	Ethynyl radical	²Σ	C_∞v
216	C₂H^-	Ethynyl anion	¹Σ	C_∞v
217	C₂H₂	Acetylene	¹Σ_g	D_∞h
218	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
219	C₂H₂⁺	acetylene cation
220	H₂CC^-	vinylidene anion
221	HCCH^-	acetylene anion
222	HCCH^-	acetylene anion
223	Si₂H₂	disilyne
224	Si₂H₂	disilyne
225	Si₂H₂	disilyne
226	Si₂H₂	disilyne
227	CH₃Li	methyl lithium	¹A₁	C_3v
228	CH₂BH	methyleneborane	¹A₁	C_2v
229	C₂H₃	vinyl	²A^'	C_s
230	C₂H₃^-	vinyl anion	¹A^'	C_s
231	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
232	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
233	C₂H₄	Ethylene	¹A_g	D_2h
234	C₂H₄^-	Ethylene anion	²A_g	C_2h
235	C₂H₄⁺	Ethylene cation	²B₃	D₂
236	Si₂H₄	Disilene
237	Si₂H₄	Disilene
238	Si₂H₄	Disilene
239	CH₃BH₂	methylborane	¹A^'	C_s
240	C₂H₅	Ethyl radical	²A^'	C_s
241	C₂H₆	Ethane	¹A_1g	D_3d
242	Si₂H₆	disilane	¹E_u	D_3d
243	LiN	Lithium Nitride	³Σ	C_∞v
244	LiP	Lithium monophosphide
245	LiP	Lithium monophosphide
246	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
247	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
248	MgN	Magnesium Nitride
249	MgN	Magnesium Nitride
250	BP	Boron monophosphide	³Π	C_∞v
251	BP	Boron monophosphide	¹Σ	C_∞v
252	AlP	Aluminum monophosphide	³Σ	C_∞v
253	AlP	Aluminum monophosphide	³Π	C_∞v
254	AlP	Aluminum monophosphide	¹Σ	C_∞v
255	GaP	Gallium monophosphide	³Σ	C_∞v
256	GaP	Gallium monophosphide	¹Σ	C_∞v
257	GaAs	Gallium arsenide	³Π
258	GaAs	Gallium arsenide	¹Σ
259	BN	boron nitride	³Π	C_∞v
260	BN	boron nitride	¹Σ	C_∞v
261	CN	Cyano radical	²Σ	C_∞v
262	CN^-	cyanide anion	¹Σ	C_∞v
263	SiP	Silicon monophosphide	²Π	C_∞v
264	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
265	N₂	Nitrogen diatomic
266	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
267	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
268	PN	Phosphorus mononitride	¹Σ	C_∞v
269	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
270	HCN	Hydrogen cyanide	¹Σ	C_∞v
271	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
272	HNC⁺	hydrogen isocyanide cation
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	SiH₃NH₂	Silane, amino
293	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
294	BH₃PH₃	borane phosphine
295	BH₃NH₃	borane ammonia	¹A₁	C_3v
296	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
297	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
298	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
299	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
300	N₂H₇⁺	ammonia ammonium dimer
301	LiO	lithium oxide	²Σ	C_∞v
302	LiS	Lithium monosulfide	²Π	C_∞v
303	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
304	NaO	sodium monoxide	²Σ	C_∞v
305	KO	Potassium monoxide	²Σ	C_∞v
306	KO⁺	Potassium monoxide cation	³Σ	C_∞v
307	NaS	Sodium sulfide	²Π	C_∞v
308	LiSe	Lithium monoselenide
309	CaO	Calcium monoxide	¹Σ	C_∞v
310	CaS	Calcium sulfide	¹Σ	C_∞v
311	BO	boron monoxide	²Σ	C_∞v
312	ScO	Scandium monoxide	²Σ	C_∞v
313	GaO	Gallium monoxide	²Σ	C_∞v
314	GaS	Gallium monosulfide
315	CO	Carbon monoxide	¹Σ	C_∞v
316	CO^-	carbon monoxide anion	²Π	C_∞v
317	CO⁺	carbon monoxide cation	²Σ	C_∞v
318	SiO	Silicon monoxide	¹Σ	C_∞v
319	SiS	silicon monosulfide	¹Σ	C_∞v
320	TiO	Titanium monoxide	³Δ	C_∞v
321	CSe	Carbon monoselenide	¹Σ	C_∞v
322	GeO	Germanium monoxide	¹Σ	C_∞v
323	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
324	GeS	Germanium monosulfide	¹Σ	C_∞v
325	SiSe	Silicon Monoselenide
326	SiSe⁺	Silicon Monoselenide cation
327	GeSe	Germanium monoselenide
328	NO	Nitric oxide	²Π	C_∞v
329	NO^-	nitric oxide anion	³Σ	C_∞v
330	NO⁺	nitric oxide cation	¹Σ	C_∞v
331	NS	Mononitrogen monosulfide	²Π	C_∞v
332	PO	Phosphorus monoxide	²Π	C_∞v
333	PS	phosphorus sulfide	²Σ	C_∞v
334	VO	Vanadium monoxide	⁴Σ^-
335	NSe	Nitrogen monoselenide	²Π	C_∞v
336	AsS	Arsenic monosulfide	²Π	C_∞v
337	PSe	Phosphorus monoselenide	²Π	C_∞v
338	AsSe	Arsenic monoselenide	²Π	C_∞v
339	O₂	Oxygen diatomic	³Σ_g	D_∞h
340	O₂^-	oxygen diatomic anion	²Π	D_∞h
341	O₂^--	dioxygen dianion
342	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
343	SO	Sulfur monoxide	³Σ	C_∞v
344	SO	Sulfur monoxide	¹Σ	C_∞v
345	SO⁺	sulfur monoxide cation	²Π	C_∞v
346	S₂	Sulfur diatomic	³Σ_g	D_∞h
347	SeO	Selenium monoxide	³Σ	C_∞v
348	TeO	Tellurium monoxide
349	Se₂	Selenium diatomic	³Σ_g	D_∞h
350	Te₂	Tellurium diatomic
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	NH₂OH₂⁺	protonated hydroxylamine
407	NH₃OH⁺	N-protonated hydroxylamine
408	H₂OH₂O	water dimer	¹A^'	C_s
409	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
410	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
411	LiF	lithium fluoride	¹Σ	C_∞v
412	LiCl	lithium chloride	¹Σ	C_∞v
413	NaF	sodium fluoride	¹Σ	C_∞v
414	NaF⁺	sodium fluoride cation	²Σ	C_∞v
415	NaCl	Sodium Chloride	¹Σ	C_∞v
416	LiBr	Lithium Bromide	¹Σ	C_∞v
417	LiI	Lithium Iodide
418	NaI	Sodium Iodide
419	LiF⁺	lithium fluoride cation	²Π	C_∞v
420	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
421	TiCl	Titanium Monochloride	⁴Σ	C_∞v
422	ZnF	Zinc monofluoride	²Σ	C_∞v
423	CaBr	Calcium monobromide
424	BF	Boron monofluoride	¹Σ	C_∞v
425	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
426	AlCl	Aluminum monochloride	¹Σ	C_∞v
427	ScF	Scandium monofluoride	¹Σ	C_∞v
428	GaF	Gallium monofluoride	¹Σ	C_∞v
429	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
430	AlBr	Aluminum monobromide
431	GaCl	Gallium monochloride	¹Σ_G	C_∞v
432	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
433	AlI	Aluminum monoiodide
434	GaBr	Gallium monobromide
435	CF	Fluoromethylidyne	²Π	C_∞v
436	SiF	silicon monofluoride	²Π	C_∞v
437	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
438	SiCl	Clorosilylidyne	²Π	C_∞v
439	CBr	Carbon monobromide	²Π	C_∞v
440	GeF	Germanium monofluoride	²Π	C_∞v
441	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
442	GeCl	Germanium monochloride	²Π	C_∞v
443	GeCl⁺	Germanium monochloride cation
444	SiBr	Silicon monobromide	²Π	C_∞v
445	SiBr⁺	Silicon monobromide cation
446	NCl	nitrogen monochloride	³Σ	C_∞v
447	AsF	Arsenic monofluoride	³Σ	C_∞v
448	AsCl	Arsenic monochloride	³Σ	C_∞v
449	PBr	Phosphorus monobromide
450	FO	Oxygen monofluoride	²Π	C_∞v
451	ClO	Monochlorine monoxide	²Π	C_∞v
452	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
453	SF	Monosulfur monofluoride	²Π	C_∞v
454	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
455	SCl	sulfur monochloride	²Π	C_∞v
456	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
457	BrO	Bromine monoxide	²Π	C_∞v
458	BrO⁺	Bromine monoxide cation
459	SeF	Selenium monofluoride	²Π	C_∞v
460	SBr	Sulfur monobromide radical
461	SBr⁺	Sulfur monobromide cation
462	SeCl	Selenium monochloride	²Π	C_∞v
463	SeBr	Selenium monobromide
464	BrCl	Bromine monochloride	¹Σ	C_∞v
465	F₂	Fluorine diatomic	¹Σ_g	D_∞h
466	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
467	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
468	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
469	ClF⁺	clorine monofluoride cation	²Π	C_∞v
470	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
471	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
472	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
473	BrF	Bromine monofluoride	¹Σ	C_∞v
474	Br₂	Bromine diatomic	¹Σ_g	D_∞h
475	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
476	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
477	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
478	HCF	Fluoromethylene	¹A^'	C_s
479	HCF	Fluoromethylene	³A^"	C_s
480	HSiF	fluorosilylene
481	HSiCl	Chlorosilylene
482	HSiBr	monobromosilylene
483	HOF	Hypofluorous acid	¹A^'	C_s
484	HOCl	hypochlorous acid	¹A^'	C_s
485	HOCl⁺	hypochlorous acid cation
486	HOBr	Hypobromous acid	¹A^'	C_s
487	HOI	Hypoiodous acid
488	F₂H⁺	Fluorine, protonated	¹A^'	C_s
489	ClFH⁺	Chlorine fluoride, F-protonated
490	FClH⁺	Chlorine fluoride, Cl-protonated
491	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
492	CH₂Br	bromomethyl radical
493	CH₂F	fluoromethyl radical	²A	C_s
494	CH₂F⁺	fluoromethyl cation
495	CH₂Cl⁺	chloromethyl cation
496	CH₂Cl	chloromethyl radical	²A^'	C_s
497	CH₂Cl	chloromethyl radical	²B₁	C_2v
498	NH₂Cl	chloramine	¹A^'	C_s
499	CH₃F⁺	methyl fluoride cation
500	CD₃F	methylfluoride-d3	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

Li^-

Lithium atom anion

¹S

K_h

Potassium atom

²S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Tin atom

Sn⁺

Tin cation

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

SnH₄

Stannane

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

Antimony atom

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

SbH

Antimony monohydride

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

SbH₃

Stibine

102

AsH₄⁺

Arsonium

103

NH₄

Ammonium radical

104

NH₄⁺

ammonium cation

¹A₁

T_d

105

PH₄

Phosphoranyl radical

106

PH₄⁺

phosphonium cation

107

Oxygen atom

³S

K_h

108

Sulfur atom

³P

K_h

109

Sulfur atom

110

S^-

Sulfur atom anion

²P

K_h

111

S⁺

Sulfur atom cation

⁴S

K_h

112

Selenium atom

³P

K_h

113

Se^-

Selenium atom anion

²P

K_h

114

Se⁺

Selenium atom cation

⁴S

K_h

115

Tellurium atom

116

Te⁺

Tellurium atom cation

117

Hydroxyl radical

²Π

C_∞v

118

OH^-

hydroxide anion

¹Σ

C_∞v

119

OH⁺

hydoxyl cation

³Σ

C_∞v

120

Mercapto radical

²Π

C_∞v

121

HS^-

mercapto anion

¹Σ

C_∞v

122

HS⁺

sulfur monohydride cation

³Σ

C_∞v

123

CrH

Chromium hydride

⁶Σ

C_∞v

124

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

125

HSe

Selenium monohydride

²Π

C_∞v

126

HSe^-

selenium monohydride anion

¹Σ

C_∞v

127

HSe⁺

selenium monohydride cation

³Σ

C_∞v

128

TeH

Telluryl radical

129

H₂O

Water

¹A₁

C_2v

130

H₂O^-

water anion

²A₁

C_2v

131

H₂O^-

water anion

²A^'

C_s

132

H₂O⁺

water cation

²B₁

C_2v

133

HDO

Water-d1

¹A₁

C_2v

134

H₂S

Hydrogen sulfide

¹A₁

C_2v

135

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

136

H₂Se

Hydrogen selenide

¹A₁

C_2v

137

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

138

H₂Te

Hydrogen Telluride

139

H₃O⁺

hydronium cation

¹A₁

C_3v

140

H₃S⁺

Sulfonium cation

¹A₁

C_3v

141

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

142

Fluorine atom

²P

K_h

143

F^-

Fluorine atom anion

¹S

K_h

144

F⁺

Fluorine atom cation

³S

K_h

145

F⁺

Fluorine atom cation

¹D

K_h

146

Chlorine atom

²P

K_h

147

Cl^-

Chlorine atom anion

¹S

K_h

148

Cl⁺

Chlorine atom cation

³P

K_h

149

Cl⁺

Chlorine atom cation

¹D

K_h

150

Bromine atom

²P

K_h

151

Br^-

Bromine atom anion

¹S

K_h

152

Br⁺

Bromine atom cation

³P

K_h

153

Hydrogen fluoride

¹Σ

C_∞v

154

HF^-

hydrogen fluoride anion

²Σ

C_∞v

155

HF⁺

hydrogen fluoride cation

²Π

C_∞v

156

HCl

Hydrogen chloride

¹Σ

C_∞v

157

HCl^-

hydrogen chloride anion

²Σ

C_∞v

158

HCl⁺

hydrogen chloride cation

²Π

C_∞v

159

HBr

hydrogen bromide

¹Σ

C_∞v

160

HBr^-

hydrogen bromide anion

²Σ

C_∞v

161

HBr⁺

hydrogen bromide cation

²Π

C_∞v

162

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

163

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

164

Neon atom

¹S

K_h

165

Neon atom

166

Krypton atom

¹S

K_h

167

Kr⁺

Krypton cation

²P

K_h

168

Xenon atom

¹S

K_h

169

HeLi⁺

Helium Lithium cation

170

NeH

neon hydrogen

²Σ

C_∞v

171

ArH⁺

Argon hydride cation

¹Σ

C_∞v

172

KrH⁺

Protonated Krypton

¹Σ

C_∞v

173

XeH⁺

Xenon, protonated

¹Σ

C_∞v

174

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

175

NaLi

lithium sodium

¹Σ

C_∞v

176

Na₂

Sodium diatomic

¹Σ_g

D_∞h

177

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

178

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

179

NaK⁺

Sodium Potassium diatomic cation

180

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

181

BeMg

Beryllium Magnesium

¹Σ

C_∞v

182

LiB

Lithium boride

³Π

C_∞v

183

LiAl

Lithium Aluminum

184

NaAl

Sodium aluminum

¹Σ

C_∞v

185

BeB

Beryllium monoboride

²Π

C_∞v

186

B₂

Boron diatomic

³Σ_g

D_∞h

187

B₂

Boron diatomic

¹Σ_g

D_∞h

188

B₂

Boron diatomic

⁵Σ_u

D_∞h

189

B₂⁺

Boron diatomic cation

²Π

D_∞h

190

BAl

Boron Aluminum

³Σ

C_∞v

191

BGa

Boron Gallium

³Σ

C_∞v

192

AlGa

Aluminum Gallium

³Σ

C_∞v

193

AlGa

Aluminum Gallium

¹Σ

C_∞v

194

Ga₂

Gallium diatomic

³P_iu

195

HBBH

Diborane(2)

³Σ_G

D_∞h

196

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

197

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

198

B₂H₆

Diborane

¹A_g

D_2h

199

B₂H₆⁺

Diborane cation

200

Al₂H₆

dialane

¹A_G

D_2h

201

Ga₂H₆

digallane

¹A_G

D_2h

202

BeC

Beryllium Carbide

³Σ^-

C_∞v

203

BeC

Beryllium Carbide

204

CaC

Calcium monocarbide

205

AlC

Aluminum carbide

⁴Σ

C_∞v

206

BSi

Boron silicide

⁴Σ

C_∞v

207

BSi

Boron silicide

²Σ

C_∞v

208

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

209

C₂

Carbon diatomic

³Σ_g^-

210

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

211

SiC

silicon monocarbide

³Σ

C_∞v

212

SiC

silicon monocarbide

¹Σ

C_∞v

213

GeC

Germanium monocarbide

¹Σ

C_∞v

214

SiGe

Silicon Germanium

215

C₂H

Ethynyl radical

²Σ

C_∞v

216

C₂H^-

Ethynyl anion

¹Σ

C_∞v

217

C₂H₂

Acetylene

¹Σ_g

D_∞h

218

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

219

C₂H₂⁺

acetylene cation

220

H₂CC^-

vinylidene anion

221

HCCH^-

acetylene anion

222

HCCH^-

acetylene anion

223

Si₂H₂

disilyne

224

Si₂H₂

disilyne

225

Si₂H₂

disilyne

226

Si₂H₂

disilyne

227

CH₃Li

methyl lithium

¹A₁

C_3v

228

CH₂BH

methyleneborane

¹A₁

C_2v

229

C₂H₃

vinyl

²A^'

C_s

230

C₂H₃^-

vinyl anion

¹A^'

C_s

231

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

232

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

233

C₂H₄

Ethylene

¹A_g

D_2h

234

C₂H₄^-

Ethylene anion

²A_g

C_2h

235

C₂H₄⁺

Ethylene cation

²B₃

D₂

236

Si₂H₄

Disilene

237

Si₂H₄

Disilene

238

Si₂H₄

Disilene

239

CH₃BH₂

methylborane

¹A^'

C_s

240

C₂H₅

Ethyl radical

²A^'

C_s

241

C₂H₆

Ethane

¹A_1g

D_3d

242

Si₂H₆

disilane

¹E_u

D_3d

243

LiN

Lithium Nitride

³Σ

C_∞v

244

LiP

Lithium monophosphide

245

LiP

Lithium monophosphide

246

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

247

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

248

MgN

Magnesium Nitride

249

MgN

Magnesium Nitride

250

Boron monophosphide

³Π

C_∞v

251

Boron monophosphide

¹Σ

C_∞v

252

AlP

Aluminum monophosphide

³Σ

C_∞v

253

AlP

Aluminum monophosphide

³Π

C_∞v

254

AlP

Aluminum monophosphide

¹Σ

C_∞v

255

GaP

Gallium monophosphide

³Σ

C_∞v

256

GaP

Gallium monophosphide

¹Σ

C_∞v

257

GaAs

Gallium arsenide

³Π

258

GaAs

Gallium arsenide

¹Σ

259

boron nitride

³Π

C_∞v

260

boron nitride

¹Σ

C_∞v

261

Cyano radical

²Σ

C_∞v

262

CN^-

cyanide anion

¹Σ

C_∞v

263

SiP

Silicon monophosphide

²Π

C_∞v

264

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

265

N₂

Nitrogen diatomic

266

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

267

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

268

Phosphorus mononitride

¹Σ

C_∞v

269

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

270

HCN

Hydrogen cyanide

¹Σ

C_∞v

271

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

272

HNC⁺

hydrogen isocyanide cation

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

SiH₃NH₂

Silane, amino

293

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

294

BH₃PH₃

borane phosphine

295

BH₃NH₃

borane ammonia

¹A₁

C_3v

296

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

297

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

298

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

299

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

300

N₂H₇⁺

ammonia ammonium dimer

301

LiO

lithium oxide

²Σ

C_∞v

302

LiS

Lithium monosulfide

²Π

C_∞v

303

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

304

NaO

sodium monoxide

²Σ

C_∞v

305

Potassium monoxide

²Σ

C_∞v

306

KO⁺

Potassium monoxide cation

³Σ

C_∞v

307

NaS

Sodium sulfide

²Π

C_∞v

308

LiSe

Lithium monoselenide

309

CaO

Calcium monoxide

¹Σ

C_∞v

310

CaS

Calcium sulfide

¹Σ

C_∞v

311

boron monoxide

²Σ

C_∞v

312

ScO

Scandium monoxide

²Σ

C_∞v

313

GaO

Gallium monoxide

²Σ

C_∞v

314

GaS

Gallium monosulfide

315

Carbon monoxide

¹Σ

C_∞v

316

CO^-

carbon monoxide anion

²Π

C_∞v

317

CO⁺

carbon monoxide cation

²Σ

C_∞v

318

SiO

Silicon monoxide

¹Σ

C_∞v

319

SiS

silicon monosulfide

¹Σ

C_∞v

320

TiO

Titanium monoxide

³Δ

C_∞v

321

CSe

Carbon monoselenide

¹Σ

C_∞v

322

GeO

Germanium monoxide

¹Σ

C_∞v

323

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

324

GeS

Germanium monosulfide

¹Σ

C_∞v

325

SiSe

Silicon Monoselenide

326

SiSe⁺

Silicon Monoselenide cation

327

GeSe

Germanium monoselenide

328

Nitric oxide

²Π

C_∞v

329

NO^-

nitric oxide anion

³Σ

C_∞v

330

NO⁺

nitric oxide cation

¹Σ

C_∞v

331

Mononitrogen monosulfide

²Π

C_∞v

332

Phosphorus monoxide

²Π

C_∞v

333

phosphorus sulfide

²Σ

C_∞v

334

Vanadium monoxide

⁴Σ^-

335

NSe

Nitrogen monoselenide

²Π

C_∞v

336

AsS

Arsenic monosulfide

²Π

C_∞v

337

PSe

Phosphorus monoselenide

²Π

C_∞v

338

AsSe

Arsenic monoselenide

²Π

C_∞v

339

O₂

Oxygen diatomic

³Σ_g

D_∞h

340

O₂^-

oxygen diatomic anion

²Π

D_∞h

341

O₂^--

dioxygen dianion

342

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

343

Sulfur monoxide

³Σ

C_∞v

344

Sulfur monoxide

¹Σ

C_∞v

345

SO⁺

sulfur monoxide cation

²Π

C_∞v

346

S₂

Sulfur diatomic

³Σ_g

D_∞h

347

SeO

Selenium monoxide

³Σ

C_∞v

348

TeO

Tellurium monoxide

349

Se₂

Selenium diatomic

³Σ_g

D_∞h

350

Te₂

Tellurium diatomic

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

NH₂OH₂⁺

protonated hydroxylamine

407

NH₃OH⁺

N-protonated hydroxylamine

408

H₂OH₂O

water dimer

¹A^'

C_s

409

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

410

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

411

LiF

lithium fluoride

¹Σ

C_∞v

412

LiCl

lithium chloride

¹Σ

C_∞v

413

NaF

sodium fluoride

¹Σ

C_∞v

414

NaF⁺

sodium fluoride cation

²Σ

C_∞v

415

NaCl

Sodium Chloride

¹Σ

C_∞v

416

LiBr

Lithium Bromide

¹Σ

C_∞v

417

LiI

Lithium Iodide

418

NaI

Sodium Iodide

419

LiF⁺

lithium fluoride cation

²Π

C_∞v

420

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

421

TiCl

Titanium Monochloride

⁴Σ

C_∞v

422

ZnF

Zinc monofluoride

²Σ

C_∞v

423

CaBr

Calcium monobromide

424

Boron monofluoride

¹Σ

C_∞v

425

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

426

AlCl

Aluminum monochloride

¹Σ

C_∞v

427

ScF

Scandium monofluoride

¹Σ

C_∞v

428

GaF

Gallium monofluoride

¹Σ

C_∞v

429

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

430

AlBr

Aluminum monobromide

431

GaCl

Gallium monochloride

¹Σ_G

C_∞v

432

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

433

AlI

Aluminum monoiodide

434

GaBr

Gallium monobromide

435

Fluoromethylidyne

²Π

C_∞v

436

SiF

silicon monofluoride

²Π

C_∞v

437

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

438

SiCl

Clorosilylidyne

²Π

C_∞v

439

CBr

Carbon monobromide

²Π

C_∞v

440

GeF

Germanium monofluoride

²Π

C_∞v

441

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

442

GeCl

Germanium monochloride

²Π

C_∞v

443

GeCl⁺

Germanium monochloride cation

444

SiBr

Silicon monobromide

²Π

C_∞v

445

SiBr⁺

Silicon monobromide cation

446

NCl

nitrogen monochloride

³Σ

C_∞v

447

AsF

Arsenic monofluoride

³Σ

C_∞v

448

AsCl

Arsenic monochloride

³Σ

C_∞v

449

PBr

Phosphorus monobromide

450

Oxygen monofluoride

²Π

C_∞v

451

ClO

Monochlorine monoxide

²Π

C_∞v

452

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

453

Monosulfur monofluoride

²Π

C_∞v

454

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

455

SCl

sulfur monochloride

²Π

C_∞v

456

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

457

BrO

Bromine monoxide

²Π

C_∞v

458

BrO⁺

Bromine monoxide cation

459

SeF

Selenium monofluoride

²Π

C_∞v

460

SBr

Sulfur monobromide radical

461

SBr⁺

Sulfur monobromide cation

462

SeCl

Selenium monochloride

²Π

C_∞v

463

SeBr

Selenium monobromide

464

BrCl

Bromine monochloride

¹Σ

C_∞v

465

F₂

Fluorine diatomic

¹Σ_g

D_∞h

466

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

467

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

468

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

469

ClF⁺

clorine monofluoride cation

²Π

C_∞v

470

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

471

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

472

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

473

BrF

Bromine monofluoride

¹Σ

C_∞v

474

Br₂

Bromine diatomic

¹Σ_g

D_∞h

475

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

476

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

477

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

478

HCF

Fluoromethylene

¹A^'

C_s

479

HCF

Fluoromethylene

³A^"

C_s

480

HSiF

fluorosilylene

481

HSiCl

Chlorosilylene

482

HSiBr

monobromosilylene

483

HOF

Hypofluorous acid

¹A^'

C_s

484

HOCl

hypochlorous acid

¹A^'

C_s

485

HOCl⁺

hypochlorous acid cation

486

HOBr

Hypobromous acid

¹A^'

C_s

487

HOI

Hypoiodous acid

488

F₂H⁺

Fluorine, protonated

¹A^'

C_s

489

ClFH⁺

Chlorine fluoride, F-protonated

490

FClH⁺

Chlorine fluoride, Cl-protonated

491

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

492

CH₂Br

bromomethyl radical

493

CH₂F

fluoromethyl radical

²A

C_s

494

CH₂F⁺

fluoromethyl cation

495

CH₂Cl⁺

chloromethyl cation

496

CH₂Cl

chloromethyl radical

²A^'

C_s

497

CH₂Cl

chloromethyl radical

²B₁

C_2v

498

NH₂Cl

chloramine

¹A^'

C_s

499

CH₃F⁺

methyl fluoride cation

500

CD₃F

methylfluoride-d3

¹A₁

C_3v

501

CH₃F

Methyl fluoride

¹A₁

C_3v

502

CH₃Cl

Methyl chloride

¹A₁

C_3v

503

CH₃Cl⁺

Methyl chloride cation

504

SiH₃F

monofluorosilane

¹A₁

C_3v

505

SiH₃Cl

chlorosilane

¹A₁

C₁

506

CH₃Br

methyl bromide

¹A₁

C_3v

507

GeH₃F

monofluorogermane

508

GeH₃Cl

monochlorogermane

509

SiH₃Br

bromosilane

¹A₁

C_3v

510

SiH₃I

Silyl Iodide

511

NH₃Cl⁺

protonated monochloroammonia

512

CH₃ClH⁺

methyl chloride, protonated

513

NH₄Cl

Ammonium chloride

514

LiNe⁺

Lithium Neon cation

515

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

516

Ar₂

Argon diatomic

¹S_g

D_∞h

517

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

518

Li₃

Lithium trimer

²B₂

C_2v

519

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

520

C₃

carbon trimer

¹Σ_g

D_∞h

521

C₃

carbon trimer

¹A₁

C_2v

522

SiC₂

Silicon dicarbide

523

C₃H₃

cyclopropenyl radical

²A^'

C_s

524

C₃H₄

cyclopropene

¹A₁

C_2v

525

CH₂CCH₂

allene

¹A₁

D_2d

526

CH₃CCH

propyne

¹A^'

C_3v

527

C₃H₅

Allyl radical

²A₂

C_2v

528

C₃H₅

Allyl radical

²A^"

C_s

529

C₃H₆

Cyclopropane

¹A₁^'

D_3h

530

CH₂CHCH₃

Propene

¹A^'

C_s

531

C₃H₇

n-Propyl radical

²A^"

C₁

532

C₃H₇⁺

cyclopropane, protonated

533

CH₃CHCH₃

Isopropyl radical

²A

C₂

534

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

535

C₃H₈

Propane

¹A₁

C_2v

536

Si₃H₈

trisilane

537

LiCN

lithium cyanide

¹Σ

C*V LiCN

538

LiCN

lithium cyanide

¹A^'

C_s

539

LiCN

lithium cyanide

¹Σ

C*V LiNC

540

NaCN

Sodium Cyanide

¹Σ

C_∞v

541

NaCN

Sodium Cyanide

¹A

C_s

542

NaCN

Sodium Cyanide

¹Σ

C_∞v

543

KCN

Potassium cyanide

¹Σ

C_∞v

544

KCN

Potassium cyanide

¹Σ

C_∞v

545

KCN

Potassium cyanide

¹A^'

C_s

546

ZnCN

Zinc monocyanide

²Σ

C_∞v

547

ZnNC

Zinc isocyanide

²Σ

C_∞v

548

AlCN

Aluminum monocyanide

549

AlNC

Aluminum isocyanide

550

CNN

Diazocarbene

551

N₃

azide radical

²Π_g

D_∞h

552

N₃⁺

azide cation

³Σ_g

D_∞h

553

N₃⁺

azide cation

³Σ

C_∞v

554

HCCN

cyanomethylene

³A^"

C_s

555

HCCN

cyanomethylene

³Σ

C_∞v

556

HCCN

cyanomethylene

557

HN₃

hydrogen azide

¹A^'

C_s

558

HN₃⁺

Hydrazoic acid cation

559

HNCNH

diiminomethane

¹A

C₂

560

NH₂CN

cyanamide

¹A₁

C_2v

561

HNNNH⁺

1,2-Triazadienium

562

NH₂NN⁺

hydrazoic acid, protonated

563

CH₃CN

Acetonitrile

¹A₁

C_3v

564

CH₃CN^-

acetonitrile anion

²E

C_3v

565

CH₃CN^-

acetonitrile anion

²A^'

C_s

566

CHNCH₂

2H-Azirine

567

CHNHCH

1H-Azirine

568

H₂CCNH

Ethenimine

569

H₂CNCH

methyleneaminomethylene

570

HCCNH₂

Ethynamine

571

HCNCH₂⁺

2H-Azirine cation

572

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

573

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

574

NH₂CNH⁺

cyanamide, cn protonated

575

NH₃CN⁺

cyanamide, amine protonated

576

CH₂CHNH

vinylazine

²A^"

CS cis

577

CH₂CHNH

vinylazine

²A^"

CS trans

578

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

579

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

580

CH₃CH₂NH₂

Ethylamine

581

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

582

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

583

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

584

Li₂O

dilithium oxide

¹Σ_g

D_∞h

585

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

586

Li₂S

dilithium sulfide

¹A₁

C_2v

587

Na₂O

disodium monoxide

¹Σ_g

Linear

588

Na₂O

disodium monoxide

¹A₁

C_2v

589

Na₂S

Sodium sulfide

590

Na₂S

Sodium sulfide

591

LiO₂

Lithium dioxide

592

NaO₂

Sodium superoxide

593

CCO

Dicarbon monoxide

³Σ

C_∞v

594

CCO

Dicarbon monoxide

¹Π

C_∞v

595

NCO

isocyanato radical

²Π

C_∞v

596

N₂O

Nitrous oxide

¹Σ

C_∞v

597

N₂O^-

Nitrous oxide anion

²A^'

C_s

598

CO₂

Carbon dioxide

¹Σ_g

D_∞h

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

SCTe

Carbon sulfide Telluride

609

NO₂

Nitrogen dioxide

²A₁

C_2v

610

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

611

NSO

sulfinyl amidogen

612

SNO

Nitrogen oxide sulfide

613

O₃

Ozone

¹A₁

C_s

614

SO₂

Sulfur dioxide

¹A₁

C_2v

615

SSO

Disulfur monoxide

¹A^'

C_s

616

S₃

Sulfur trimer

¹A₁

C_2v

617

S₃

Sulfur trimer

618

S₃⁺

Sulfur trimer cation

²B₂

C_2v

619

SeO₂

Selenium dioxide

¹A₁

C_2v

620

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

621

TeO₂

Tellurium Dioxide

622

HCCO

ketenyl radical

²Π

C_∞v

623

HCCO

ketenyl radical

²A^"

C_s

624

HCNO

fulminic acid

¹Σ

C_∞v

625

HCNO

fulminic acid

¹A^'

C_s

626

HNCS

Isothiocyanic acid

627

HNCS

Isothiocyanic acid

628

HSCN

thiocyanic acid

¹A^'

C_s

629

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

630

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

631

HOCO

Hydrocarboxyl radical

¹A^'

cis

632

HOCO

Hydrocarboxyl radical

¹A^'

trans

633

O₃H⁺

protonated ozone

¹A^'

C_s

634

O₃H⁺

protonated ozone

635

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

636

C₂H₂O

Oxirene

¹A₁

C_2v

637

CH₂CO

Ketene

¹A₁

C_2v

638

CH₂CS

Thioketene

639

Be(OH)₂

Beryllium hydroxide

640

Be(OH)₂

Beryllium hydroxide

641

Be(OH)₂

Beryllium hydroxide

642

NH₂NO

Nitrosamide

¹A

C₁

643

H₂COO

Dioxymethyl radical

²A^'

C_s

644

H₂COO⁺

dioxymethyl cation

²A^'

C_s

645

HCOOH

Formic acid

¹A^'

C_s

646

HCOOH

Formic acid

647

HSSSH

trisulfane

¹A^'

C_s

648

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

649

BH₃CO

Borane carbonyl

¹A₁

C_3v

650

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

651

CH₂COH⁺

ketene, protonated

652

CH₂NOH

formaldoxime

¹A^'

C_s

653

CH₃NO

nitrosomethane

¹A^'

C_s

654

CHONH₂

formamide

¹A^'

Planar

655

CHONH₂

formamide

¹A

Non-Planar

656

CNOH₃

1,2-oxaziridine

¹A

C₁

657

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

658

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

659

CHSNH₂

thioformamide

660

NHCHSH

Methanimidothioic acid

661

C₂H₄O

Ethylene oxide

¹A₁

C_2v

662

C₂H₄O⁺

ethylene oxide cation

663

CH₃CHO

Acetaldehyde

¹A^'

C_s

664

CH₃CHO⁺

acetaldehyde cation

665

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

666

C₂H₄S

Thiirane

¹A₁

C_2v

667

CH₂CHSH

Ethenethiol

668

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

669

NH₂CHOH⁺

Formamide, O-protonated

670

CH₃SSH

Hydrogen methyl disulfide

671

HSCH₂SH

Methanedithiol

672

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

673

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

674

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

675

NH₂CH₂OH

aminomethanol

676

CH₃CH₂OH

Ethanol

¹A^'

C_s

677

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

678

CH₃CH₂SH

ethanethiol

¹A^'

C_s

679

CH₃CH₂SH

ethanethiol

¹A

C₁

680

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

681

CH₃SCH₃⁺

dimethyl sulfide cation

682

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

683

CuF₂

Copper difluoride

²Π_g

D_∞h

684

CNF

iso cyanogen fluoride

¹Σ

C_∞v

685

BrCN

Cyanogen bromide

¹Σ

C_∞v

686

ICN

Cyanogen iodide

¹Σ

C_∞v

687

FBO

Boron monofluoride monoxide

688

BeBr₂

Beryllium bromide

689

CaBr₂

Calcium dibromide

690

FCO

Carbonyl fluoride

²A^'

C_s

691

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

692

ClCO

carbonyl monochloride

²A^'

C_s

693

BF₂

Boron difluoride radical

²A₁

C_2v

694

FNO

Nitrosyl fluoride

¹A^'

C_s

695

ClNO

Nitrosyl chloride

¹A^'

C_s

696

FNS

Thionitrosyl fluoride

¹A^'

C_s

697

FSN

Thiazyl fluoride

¹A^'

C_s

698

OPCl

Phosphorus oxychloride

699

INO

Nitrosyl iodide

¹A^'

C_s

700

CF₂

Difluoromethylene

¹A₁

D_∞h

701

CFCl

chlorofluoromethylene

¹A^'

C_s

702

SiF₂

Silicon difluoride

¹A₁

C_2v

703

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

704

GeCl₂

Germanium dichloride

¹A₁

C_2v

705

CBr₂

dibromomethylene

¹A₁

C_2v

706

CBr₂

dibromomethylene

³B₁

C_2v

707

FOO⁺

Fluorine dioxide cation

708

OClO

Chlorine dioxide

²B₁

D_∞h

709

OClO^-

Chlorine dioxide anion

¹A^'

C_s

710

ClSO

Sulfur chloride oxide

²A^"

C_s

711

BrOO

Bromine dioxide

712

OBrO

Bromine dioxide radical

²B₁

C_2v

713

PF₂

Phosphorus difluoride

714

PF₂⁺

Phosphorus difluoride cation

715

FClO

chlorosyl fluoride

¹A^'

C_s

716

ClOF

Chlorine hypofluorite

¹A^'

C_s

717

SF₂

sulfur difluoride

¹A₁

C_2v

718

SeF₂

Selenium difluoride

719

SeCl₂

Selenium Dichloride

720

SBr₂

Sulfur dibromide

721

SeBr₂

Selenium dibromide

722

Br₃^-

tribromide anion

723

I₃^-

triiodide

724

SFCl

Sulfur chloride fluoride

725

HCCF

Fluoroacetylene

¹Σ

C_∞v

726

HCCCl

Chloroacetylene

¹Σ

C_∞v

727

HCCBr

bromoacetylene

¹Σ

C_∞v

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

SiH₂F₂

difluorosilane

741

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

742

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

743

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

744

CH₂FI

fluoroiodomethane

745

CH₂Br₂

dibromomethane

¹A₁

C_2v

746

CH₂ClI

chloroiodomethane

747

CH₂BrI

bromoiodomethane

748

CH₂I₂

Diiodomethane

749

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

750

CH₃MgBr

Methyl Magnesium Bromide

751

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

752

C₂H₃I

Vinyl iodide

753

CH₂FOH

fluoromethanol

754

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

755

CHClCH₃

1-chloroethyl radical

²A

C₁

756

C₂H₅Br

Ethyl bromide

¹A^'

C_s

757

XeF₂

Xenon difluoride

758

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

759

C₄

Carbon tetramer

³Σ_g

D_∞h

760

C₄

Carbon tetramer

761

C₄H₂

Diacetylene

¹Σ_g

D_∞h

762

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

763

C₄H₄

Tetrahedrane

764

C₄H₆

1-Methylcyclopropene

¹A

C₁

765

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

766

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

767

C₄H₈

methylcyclopropane

¹A^'

C_s

768

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

769

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

770

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

771

Li₃N

trilithium nitride

¹A^'

D_3h

772

Li₃N

trilithium nitride

¹A₁

C_3v

773

C₂N₂

Cyanogen

¹Σ_g

D_∞h

774

As₄

Arsenic tetramer

¹A₁

T_d

775

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

776

H₂CNCN

cyanamide, methylene

777

HNCCNH

Ethenediimine

778

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

779

CH₃N₃

methyl azide

¹A^'

C_s

780

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

781

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

782

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

783

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

784

C₂H₅CN

ethyl cyanide

¹A^'

C_s

785

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

786

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

787

H₂NCHCHNH₂

diaminoethylene

788

CH₇N₃

triaminomethane

789

C₄H₈

cyclobutane

¹A₁

D_2d

790

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

791

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

792

N(SiH₃)₃

trisilylamine

793

(CH₃)₃NH⁺

protonated trimethyl amine

794

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

795

K₂O₂

dipotassium dioxide

796

C₃O

Tricarbon monoxide

¹Σ

C_∞v

797

ONNO

NO dimer

¹A_g

trans C2H

798

ONNO

NO dimer

¹A₁

cis C2V

799

S₂N₂

Disulfur dinitride

¹A_G

D_2h

800

CS₃^--

Carbonotrithioate

801

NO₃^-

nitrate anion

¹A₁^'

D_3h

802

SO₃

Sulfur trioxide

¹A₁^'

D_3h

803

SO₃^--

Sulfate dianion

804

S₄

Sulfur tetramer

805

S₄

Sulfur tetramer

806

S₄

Sulfur tetramer

807

TeO₃

Tellurium trioxide

808

HNO₃

Nitric acid

¹A^'

C_s

809

NH₂NO₂

nitramide

¹A^'

C_s

810

C₃H₂O

Propadienal

811

C₃H₂O

Propadienal

812

C₂H₂O₂

Ethanedial

¹A_g

C_2h

813

H₂SO₃

Sulfurous acid

¹A^'

C_s

814

C₂H₃NO

Nitrosoethylene

815

CH₃NCO

methylisocyante

816

HOCH₂CN

cyanomethanol

817

CH₃NO₂

Methane, nitro-

¹A^'

C_s

818

NH₂COOH

Carbamic acid

¹A^'

C_s

819

NH₂COOH

Carbamic acid

¹A

C₁

820

H₃AlO₃

Aluminum hydroxide

821

CH₂CHCHO

Acrolein

¹A^'

C_s

822

CH₂CHCHO

Acrolein

823

NH₂CONH₂

Urea

¹A₁

C_2v

824

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

825

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

826

CH₃COCH₂

Acetonyl radical

²A^"

C_s

827

CH₂C(OH)NH₂

1-amino vinyl alchohol

828

CH₃C(OH)=NH

Ethaninidic acid

829

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

830

HCONHCH₃

N-methylformamide

¹A^'

CS cis

831

HCONHCH₃

N-methylformamide

¹A^'

CS trans

832

CH₃CSNH₂

Ethanethioamide

833

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

834

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

835

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

836

C₃H₅OH

Cyclopropanol

¹A

C₁

837

C₃H₆O

2-Propen-1-ol

¹A

C₁

838

C₃H₆O

Acetone enol

¹A^'

C_s

839

C₃H₆O

Oxetane

¹A₁

C_2v

840

C₃H₆O

Oxetane

¹A^'

C_s

841

CH₃CH₂CHO

Propanal

¹A^'

C_s

842

CH₃COCH₃

Acetone

¹A₁

C_2v

843

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

844

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

845

C₃H₇OH

1-Propanol

846

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

847

Li₂F₂

Lithium fluoride dimer

848

FNO₂

Nitryl fluoride

¹A₁

C_2v

849

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

850

ClONO

chlorine nitrite

¹A^'

CS cis

851

CF₂O

Carbonic difluoride

¹A₁

C_2v

852

CF₂O⁺

Carbonic difluoride cation

853

BF₃⁺

boron trifluoride cation

²B₂

C_2v

854

BF₃⁺

boron trifluoride cation

855

BClF₂

Chlorodifluoroborane

856

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

857

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

858

BCl₃⁺

Boron Trichloride cation

859

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

860

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

861

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

862

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

863

CF₂Cl

difluorochloromethyl radical

864

SiF₃

Silicon trifluoride radical

²A₁

C_3v

865

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

866

CFCl₂

dichlorofluoromethyl radical

867

CBr₃

tribromomethyl radical

868

ClO₂F

Chloryl fluoride

¹A^'

C_s

869

ClOOCl

Dichlorine dioxide

¹A

C₂

870

SSCl₂

Thiothionyl chloride

871

NF₃

Nitrogen trifluoride

¹A₁

C_3v

872

NCl₃

nitrogen trichloride

¹A₁

C_3v

873

SbF₃

Antimony Trifluoride

874

AsCl₃

Arsenous trichloride

¹A₁

C_3v

875

SbCl₃

Antimony Trichloride

876

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

877

NI₃

Nitrogen triiodide

878

PI₃

Phosphorus triiodide

879

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

880

ClF₃

Chlorine trifluoride

¹A₁

C_2v

881

IF₃

iodone trifluoride

882

HClO₃

Chloric Acid

¹A^'

C_s

883

HClO₃

Chloric Acid

¹A

C₁

884

CHF₃

Methane, trifluoro-

¹A₁

C_3v

885

SiHF₃

trifluorosilane

886

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

887

CHFClBr

fluorochlorobromomethane

¹A

C₁

888

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

889

CHF₂I

difluoroiodomethane

890

CHBr₂F

dibromofluoromethane

891

CHFClI

fluorochloroiodomethane

892

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

893

AsF₃H⁺

Arsenic trifluoride, protonated

894

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

895

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

896

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

897

CHBrCHBr

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

898

CHBrCHBr

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

899

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

900

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

901

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

902

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

903

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

904

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

905

CH₂BrCH₂Cl

1-bromo-2-chloroethane

906

CH₂BrCH₂Cl

1-bromo-2-chloroethane

907

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

908

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

909

CH₂CHCH₂F

Allyl Fluoride

910

CH₂CHCH₂F

Allyl Fluoride

911

CH₃CHCHF

trans-1-Fluoro-1-propene

912

CH₂FCH₂OH

2-fluoroethanol

913

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

914

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

915

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

916

CH₂FCH₂CH₃

1-Fluoropropane

917

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

918

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

919

B₅H₉

pentaborane9

920

C₅H₄

pentatetraene

921

C₅H₆

Propellane

¹A₁

D_3h

922

C₅H₈

Bicyclo[1.1.1]pentane

923

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

924

CH₂N₄

1H-Tetrazole

¹A^'

C_s

925

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

926

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

927

C₄H₄N

pyrrolide radical

²A₂

C_2v

928

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

929

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

930

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

931

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

932

C₄H₅N

Pyrrole

¹A₁

C_2v

933

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

934

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

935

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

936

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

937

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

938

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

939

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

940

B₂O₃

diboron trioxide

941

B₂O₃

diboron trioxide

942

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

943

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

944

HSO₄^-

bisulfate anion

¹A^'

C_s

945

CHOOCHO

diformyl ether

946

C₃H₃NO

Isoxazole

¹A^'

C_s

947

C₃H₃NO

Oxazole

¹A^'

C_s

948

C₃H₃NS

Thiazole

949

C₄H₄O

Furan

¹A₁

C₂

950

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

951

C₄H₄Se

selenophene

952

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

953

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

954

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

955

CH₂CHSCHCH₂

Divinyl sulfide

956

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

957

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

958

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

959

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

960

C₄H₁₀O

1-Butanol

¹A^'

C_s

961

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

962

C₄H₁₀O

Methyl propyl ether

¹A

C₁

963

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

964

C₄H₉SH

1-Butanethiol

965

BrONO₂

Bromine nitrate

¹A^'

C_s

966

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

967

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

968

TiF₄

Titanium tetrafluoride

¹A₁

T_d

969

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

970

GeF₄

Germanium tetrafluoride

¹A₁

T_d

971

CCl₄

Carbon tetrachloride

¹A₁

T_d

972

CBrCl₂F

bromodichlorofluoromethane

973

CBr₂ClF

dibromochlorofluoromethane

974

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

975

CCl₃I

trichloroiodomethane

976

CFBr₃

fluorotribromomethane

¹A₁

C_3v

977

CFClBrI

fluorochlorobromoiodomethane

978

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

979

CF₂I₂

difluorodiiodomethane

980

CBr₄

Carbon tetrabromide

¹A₁

T_d

981

CCl₂I₂

dichlorodiiodomethane

982

SiBr₄

Silicon tetrabromide

¹A₁

T_d

983

GeBr₄

Germanium tetrabromide

984

CI₄

tetraiodomethane

985

SiI₄

silicon tetraiodide

986

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

987

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

988

SeF₄

Selenium tetrafluoride

989

SCl₄

Sulfur tetrachloride

990

CH₂ClCCCl

1,3-dichloropropyne

991

CHCl₂CCH

3,3-dichloropropyne

992

CHCl₂CHO

dichloroacetaldehyde

993

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

994

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

995

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

996

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

997

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

998

CH₂FCH₂CH₂F

1,3-difluoropropane

999

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1000

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1001

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1002

XeF₄

Xenon tetrafluoride

1003

C₂H₂N₂O

Furazan

1004

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1005

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1006

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1007

C₆H₆

Prismane

1008

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1009

C₆H₆

Benzene

¹A_1g

D_6h

1010

C₆H₆

Benzvalene

¹A₁

C_2v

1011

C₆H₆

Dewar Benzene

1012

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1013

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1014

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1015

C₆H₈

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

¹A^'

C_2h

1016

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1017

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1018

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1019

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1020

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1021

C₆H₁₂

hex-1-ene

¹A^'

C_s

1022

N₃P₃

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

1023

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1024

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1025

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1026

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1027

C₃H₂O₃

vinylene carbonate

1028

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1029

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1030

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1031

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1032

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1033

C₅H₆O

2H-Pyran

1034

C₅H₆O

Pentadienal

1035

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1036

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1037

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1038

C₅H₈O

Cyclopentanone

¹A

C₂

1039

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1040

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1041

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1042

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1043

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1044

C₄F₂

difluorobutadiyne

1045

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1046

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1047

C₂ClF₃

Ethene, chlorotrifluoro-

1048

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1049

CFClCClF

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

¹A_G

C_2h

1050

CFClCFCl

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

¹A₁

C_2v

1051

C₂Br₄

tetrabromoethene

1052

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1053

SiF₅^-

silicon pentafluoride anion

1054

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1055

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1056

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1057

IF₅

pentafluoroiodine

1058

CHFClCHClF

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

¹A_G

C_i

1059

CHFClCHFCl

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

¹A

C₂

1060

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1061

CHCl₂CHCl₂

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

1062

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1063

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1064

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1065

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1066

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1067

C₄H₈O₂

Butanoic acid

¹A

C₁

1068

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1069

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1070

CH(CN)₃

tricyanomethane

1071

HN=C=C(CN)₂

Dicyanoketenimine

1072

C₅H₄O₂

furfural

¹A^'

OCCO cis

1073

C₅H₄O₂

furfural

¹A^'

OCCO trans

1074

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1075

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1076

C₅H₈O₂

Acetylacetone

¹A

C₂

1077

C₇H₁₀

Norbornene

1078

C₆H₁₂O

Oxepane

1079

F₂CCCF₂

tetrafluoroallene

1080

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1081

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1082

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1083

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1084

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1085

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1086

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1087

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1088

C₈H₆

Calicene

¹A₁

C_2v

1089

C₈H₈

cubane

¹A_1G

O_h

1090

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1091

C₈H₁₆

cyclooctane

¹A₁

D_4d

1092

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1093

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1094

S₄N₄

Tetrasulfur tetranitride

1095

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1096

C₅H₉NO₂

Proline

¹A

C₁

1097

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1098

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1099

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1100

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1101

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1102

C₆H₄Cl₂

1,4-dichlorobenzene

1103

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1104

C₉H₂₀

Nonane

¹A₁

C_2v

1105

C(CN)₄

tetracyanomethane

¹A₁

T_d

1106

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1107

C₃F₆

hexafluoropropene

1108

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1109

C₈H₁₈O

1-Octanol

1110

C₁₀H₈

Azulene

¹A₁

C_2v

1111

C₁₀H₈

naphthalene

¹A_g

D_2h

1112

C₁₀H₁₀

bullvalene

1113

C₁₀H₂₂

Decane

¹A_G

C_2h

1114

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1115

C₁₂H₈

biphenylene

¹A_g

D_2h

1116

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1117

S₂F₁₀

disulphur decafluoride

1118

C₁₃H₁₀

Fluorene

1119

C₁₄H₁₄

Bibenzyl

¹A

C₂

1120

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1121

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1122

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1123

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1124

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	li
11	Li⁺	Lithium atom cation	li+
12	Na	Sodium atom	na
13	Na^-	Sodium atom anion	na-
14	Na⁺	Sodium atom cation	na+
15	K^-	Potassium atom anion	k-
16	K⁺	Potassium atom cation	k+
17	Cu	Copper atom	cu
18	Cu^-	Copper atom anion	cu-
19	Cu⁺	Copper atom cation	cu+
20	LiH	Lithium Hydride	lih
21	LiH^-	lithium hydride anion	lih-
22	NaH	sodium hydride	nah
23	NaH^-	sodium hydride anion	nah-
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Be⁺	Beryllium atom cation	be+
29	Mg	Magnesium atom	mg
30	Mg^-	Magnesium atom anion	mg-
31	Mg⁺	Magnesium atom cation	mg+
32	Ca	Calcium atom	ca
33	Ca^-	Calcium atom anion	ca-
34	Ca⁺	Calcium atom cation	ca+
35	Zn	Zinc atom	zn
36	Zn^-	Zinc atom anion	zn-
37	Zn⁺	Zinc atom cation	zn+
38	BeH^-	berylium monohydride anion	beh-
39	BeH⁺	beryllium monohydride cation	beh+
40	MgH^-	magnesium monohydride anion	mgh-
41	MgH⁺	magnesium monohydride cation	mgh+
42	CaH⁺	Calcium monohydride cation	cah+
43	ZnH	Zinc monohydride	znh
44	BeH₂	beryllium dihydride	beh2
45	CaH₂	Calcium Hydride	cah2
46	ZnH₂	Zinc hydride	znh2
47	B	Boron atom	b
48	B^-	Boron atom anion	b-
49	B⁺	Boron atom cation	b+
50	BH^-	boron monohydride anion	bh-
51	BH⁺	boron monohydride cation	bh+
52	AlH	aluminum monohydride	alh
53	AlH^-	aluminum monohydride anion	alh-
54	AlH⁺	aluminum monohydride cation	alh+
55	BH₂	boron dihydride	bh2
56	BH₂⁺	Boron dihydride cation	bh2+
57	AlH₂	aluminum dihydride	alh2
58	AlH₂^-	aluminum dihydride anion	alh2-
59	AlH₂⁺	aluminum dihydride cation	alh2+
60	BH₃	boron trihydride	bh3
61	BH₃^-	boron trihydride anion	bh3-
62	AlH₃⁺	aluminum trihydride cation	alh3+
63	GaH₃	Gallium trihydride	gah3
64	AlH₄^-	Aluminum tetrahydride anion	alh4-
65	C^-	Carbon atom anion	c-
66	C⁺	Carbon atom cation	c+
67	Si⁺	Silicon atom cation	si+
68	Ti	Titanium atom	ti
69	Ti^-	Titanium atom anion	ti-
70	Ti⁺	Titanium atom cation	ti+
71	CH^-	methylidyne anion	ch-
72	CH⁺	Methylidyne cation	ch+
73	SiH^-	silicon monohydride anion	sih-
74	SiH₂	silicon dihydride	sih2
75	SiH₂^-	silicon dihydride anion	sih2-
76	SiH₂⁺	silicon dihydride cation	sih2+
77	SiH₃^-	Silyl anion	sih3-
78	CD₄	methane-d4	cd4
79	CH₂D₂	methane-d2	ch2d2
80	CH₃D	methane-d	ch3d
81	CH₄⁺	Methane cation	ch4+
82	CHD₃	methane-d3	chd3
83	SiH₄⁺	Silane cation	sih4+
84	N^-	Nitrogen atom anion	n-
85	N⁺	Nitrogen atom cation	n+
86	P^-	Phosphorus atom anion	p-
87	P⁺	Phosphorus atom cation	p+
88	NH	Imidogen	nh
89	NH^-	Imidogen anion	nh-
90	NH⁺	imidogen cation	nh+
91	PH^-	phosphorus monohydride anion	ph-
92	PH⁺	phosphorus monohydride cation	ph+
93	ND₂	Amidogen-d2	nd2
94	NH₂^-	amino anion	nh2-
95	PH₂	Phosphino radical	ph2
96	PH₂^-	Phosphino anion	ph2-
97	PH₂⁺	Phosphino cation	ph2+
98	AsH₂	Arsenic dihydride	ash2
99	AsH₂⁺	Arsenic dihydride cation	ash2+
100	ND₃	Ammonia-d3	nd3
101	O^-	Oxygen atom anion	o-
102	O⁺	Oxygen atom cation	o+
103	Cr	Chromium atom	cr
104	DO	Hydroxyl-d	od
105	DS	Mercapto-d	ds
106	D₂O	Deuterium oxide	d2o
107	D₂S	Hydrogen sulfide-d2	d2s
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	Ne⁺	Neon atom cation	ne+
120	Ar	Argon atom	ar
121	Ar^-	Argon atom anion	ar-
122	Ar⁺	Argon atom cation	ar+
123	Fe	Iron atom	fe
124	NeH⁺	neon hydrogen cation	neh+
125	Co	Cobalt atom	cobalt
126	Ni	Nickel atom	ni
127	Li₂	Lithium diatomic	li2
128	Li₂^-	lithium diatomic anion	li2-
129	NaLi^-	lithium sodium anion	lina-
130	NaLi⁺	lithium sodium cation	lina+
131	LiK	Lithium Potassium	lik
132	NaK	Sodium Potassium	nak
133	K₂	Potassium diatomic	k2
134	Cu₂	Copper diatomic	cu2
135	LiBe	Lithium Beryllium	libe
136	LiMg	Lithium magnesium	limg
137	NaBe	Sodium Beryllium	nabe
138	NaMg	Sodium Magnesium	namg
139	Be₂^-	Beryllium diatomic anion	be2-
140	Be₂⁺	Beryllium diatomic cation	be2+
141	Mg₂	Magnesium diatomic	mg2
142	Mg₂^-	magnesium diatomic anion	mg2-
143	Mg₂⁺	magnesium diatomic cation	mg2+
144	Ca₂	Calcium diatomic	ca2
145	B₂^-	Boron diatomic anion	b2-
146	Al₂	Aluminum diatomic	al2
147	Al₂^-	aluminum diatomic anion	al2-
148	Al₂⁺	aluminum diatomic cation	al2+
149	LiBH₄	Lithium borohydride	libh4
150	BC^-	boron monocarbide anion	bc-
151	BC⁺	boron monocarbide cation	bc+
152	C₂^-	carbon diatomic anion	c2-
153	SiC^-	silicon monocarbide anion	sic-
154	SiC⁺	silicon monocarbide cation	sic+
155	Si₂	Silicon diatomic	si2
156	Si₂^-	silcon diatomic anion	si2-
157	Si₂⁺	silcon diatomic cation	si2+
158	Ge₂	Germanium diatomic	ge2
159	C₂H⁺	Ethynyl cation	c2h+
160	ZnCH₂	Zinc methylene	znch2
161	CCH₂	vinylidene	vinylidene
162	CuCH₃	monomethyl copper	cuch3
163	ZnCH₃	Zinc monomethyl	znch3
164	CH₃CH	methylmethylene	ch3ch
165	CH₂SiH₂	silaethylene	ch2sih2
166	C₂H₅^-	Ethyl anion	c2h5-
167	C₂H₅⁺	Ethyl cation	c2h5+
168	C₂H₆⁺	ethane cation	c2h6+
169	CH₃SiH₃	methyl silane	ch3sih3
170	GeH₃CH₃	methyl germane	geh3ch3
171	C₂H₇⁺	Ethane, protonated	c2h7+
172	LiN⁺	Lithium Nitride cation	lin+
173	BeN^-	Beryllium mononitride anion	ben-
174	BN^-	boron nitride anion	bn-
175	AlN^-	aluminum mononitride anion	aln-
176	AlN⁺	aluminum mononitride cation	aln+
177	BN⁺	boron nitride cation	bn+
178	AlN	Aluminum nitride	aln
179	CN⁺	Cyano cation	cn+
180	CP	Carbon monophosphide	cp
181	CP^-	carbon monophosphide anion	cp-
182	CP⁺	carbon monophosphide cation	cp+
183	SiN	Silicon nitride	sin
184	SiN^-	silicon mononitride anion	sin-
185	SiN⁺	silicon mononitride cation	sin+
186	SiP^-	Silicon monophosphide anion	sip-
187	SiP⁺	Silicon monophosphide cation	sip+
188	TiN	Titanium mononitride	tin
189	PN^-	phosphorus nitride anion	pn-
190	PN⁺	phosphorus nitride cation	pn+
191	P₂^-	phosphorus diatomic anion	p2-
192	P₂⁺	phosphorus diatomic cation	p2+
193	AsN	Arsenic mononitride	asn
194	AsP	Arsenic monophosphide	asp
195	SbN	Antimony nitride	sbn
196	As₂	Arsenic diatomic	as2
197	HNB	hydrogen nitrogen boron	hnb
198	HNC	hydrogen isocyanide	hnc
199	HCN^-	Hydrogen cyanide anion	hcn-
200	HCP	Phosphaethyne	hcp
201	NNH	Dinitrogen monohydride	nnh
202	HPO	Hydrogen phosphorus oxide	hpo
203	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
204	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
205	H₂CN⁺	hydrocyanonium cation	h2cn+
206	HCNH⁺	N-protonated HCN	hcnh+
207	P₂H₄	Diphosphine	p2h4
208	CH₃PH₂	Methyl phosphine	ch3ph2
209	CH₃NH₃⁺	protonated methylamine	ch3nh3+
210	LiO^-	lithium oxide anion	lio-
211	LiO⁺	lithium oxide cation	lio+
212	NaO^-	sodium oxide anion	nao-
213	NaO⁺	sodium oxide cation	nao+
214	CuO	Copper Monoxide	cuo
215	BeO	beryllium oxide	beo
216	BeO^-	Beryllium monoxide anion	beo-
217	BeS	beryllium sulfide	bes
218	MgO	magnesium oxide	mgo
219	MgO^-	magnesium oxide anion	mgo-
220	MgO⁺	magnesium oxide cation	mgo+
221	MgS	magnesium sulfide	mgs
222	MgS^-	magnesium sulfide anion	mgs-
223	MgS⁺	magnesium sulfide cation	mgs+
224	ZnO	zinc monoxide	zno
225	ZnS	Zinc sulfide	zns
226	BeS^-	Beryllium monosulfide anion	bes-
227	BeS⁺	Beryllium monosulfide cation	bes+
228	BO^-	boron monoxide anion	bo-
229	AlO	Aluminum monoxide	alo
230	AlO^-	Aluminum monoxide anion	alo-
231	AlO⁺	aluminum monoxide cation	alo+
232	BS	boron sulfide	bs
233	BS^-	boron monosulfide anion	bs-
234	BS⁺	boron monosulfide cation	bs+
235	AlS	Aluminum sulfide	als
236	AlS^-	aluminum monosulfide anion	als-
237	AlS⁺	aluminum monosulfide cation	als+
238	BO⁺	boron monoxide cation	bo+
239	CS	carbon monosulfide	cs
240	CS^-	carbon monosulfide anion	cs-
241	CS⁺	carbon monosulfide cation	cs+
242	SiO^-	silicon monoxide anion	sio-
243	SiO⁺	silicon monoxide cation	sio+
244	SiS^-	silicon monosulfide anion	sis-
245	SiS⁺	silicon monosulfide cation	sis+
246	CSe^-	Carbon monoselenide anion	cse-
247	CSe⁺	Carbon monoselenide cation	cse+
248	NS^-	nitrogen sulfide anion	ns-
249	NS⁺	nitrogen sulfide cation	ns+
250	PO^-	phosphorus monoxide anion	po-
251	PO⁺	phosphorus monoxide cation	po+
252	PS^-	phosphorus monosulfide anion	ps-
253	PS⁺	phosphorus monosulfide cation	ps+
254	AsO	Arsenic monoxide	aso
255	SO^-	sulfur monoxide anion	so-
256	S₂^-	sulfur diatomic anion	s2-
257	S₂⁺	sulfur diatomic cation	s2+
258	SeO^-	selenium monoxide anion	seo-
259	SeO⁺	selenium monoxide cation	seo+
260	SeS	Selenium monosulfide	ses
261	SeS^-	selenium monosulfide anion	ses-
262	SeS⁺	selenium monosulfide cation	ses+
263	Se₂^-	selenium diatomic anion	se2-
264	Se₂⁺	selenium diatomic cation	se2+
265	NaOH	sodium hydroxide	naoh
266	MgOH	magnesium hydroxide	mgoh
267	CaOH	Calcium monohydroxide	caoh
268	HCS	Thioformyl radical	hcs
269	HCS^-	Thioformyl anion	hcs-
270	HCS⁺	Thioformyl cation	hcs+
271	HNO^-	Nitrosyl hydride anion	hno-
272	HNS	Sulfur imide	hns
273	HNS^-	Sulfur imide anion	hns-
274	HO₂^-	Hydroperoxy anion	ho2-
275	HS₂	Thiosulfeno radical	hs2
276	HOCH	hydroxycarbene	hoch
277	CH₃O	Methoxy radical	ch3o
278	CH₃S	thiomethoxy	ch3s
279	NH₃O	Ammonia Oxide	nh3o
280	H₂POH	Phosphinous acid	h2poh
281	H₃PO	Phosphine oxide	h3po
282	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
283	CH₃SeH	Methane selenol	ch3seh
284	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
285	H₂ONH₃	Water Ammonia Dimer	h2onh3
286	LiCl^-	lithium chloride anion	licl-
287	LiCl⁺	lithium chloride cation	licl+
288	NaF^-	sodium fluoride anion	naf-
289	KF	Potassium Fluoride	kf
290	NaCl^-	sodium chloride anion	nacl-
291	NaCl⁺	sodium chloride cation	nacl+
292	KCl	Potassium Chloride	kcl
293	CuF	Copper monofluoride	cuf
294	LiBr^-	lithium bromide anion	libr-
295	LiBr⁺	lithium bromide cation	libr+
296	CuCl	Copper monochloride	cucl
297	NaBr	Sodium Bromide	nabr
298	NaBr^-	sodium bromide anion	nabr-
299	NaBr⁺	sodium bromide cation	nabr+
300	KBr	Potassium Bromide	kbr
301	KI	Potassium Iodide	ki
302	LiF^-	lithium fluoride anion	lif-
303	BeF	Beryllium monofluoride	bef
304	BeF^-	Beryllium monofluoride anion	bef-
305	BeF⁺	Beryllium monofluoride cation	bef+
306	BeCl	beryllium monochloride	becl
307	MgF	Magnesium monofluoride	mgf
308	MgF^-	magnesium fluoride anion	mgf-
309	CaF	Calcium monofluoride	caf
310	MgCl	magnesium monochloride	mgcl
311	MgCl^-	magnesium monochloride anion	mgcl-
312	MgCl⁺	magnesium monochloride cation	mgcl+
313	CaCl	calcium monochloride	cacl
314	ZnF^-	Zinc monofluoride anion	znf-
315	ZnF⁺	Zinc monofluoride cation	znf+
316	ZnCl	Zinc monochloride	zncl
317	BeCl^-	beryllium monochloride anion	becl-
318	BeCl⁺	beryllium monochloride cation	becl+
319	BF^-	Boron monofluoride anion	bf-
320	BF⁺	Boron monofluoride cation	bf+
321	AlF^-	Aluminum monofluoride anion	alf-
322	AlF⁺	Aluminum monofluoride cation	alf+
323	BCl	boron monochloride	bcl
324	BCl^-	boron monochloride anion	bcl-
325	BCl⁺	boron monochloride cation	bcl+
326	AlCl^-	aluminum monochloride anion	alcl-
327	AlCl⁺	aluminum monochloride cation	alcl+
328	BBr	Boron monobromide	bbr
329	CF^-	carbon monofluoride anion	cf-
330	CF⁺	carbon monofluoride cation	cf+
331	CCl	carbon monochloride	ccl
332	CCl^-	carbon monochloride anion	ccl-
333	CCl⁺	carbon monochloride cation	ccl+
334	SiF^-	silicon monofluoride anion	sif-
335	SiCl^-	silicon monochloride anion	sicl-
336	SiCl⁺	silicon monochloride cation	sicl+
337	NF	nitrogen fluoride	nf
338	NF^-	nitrogen monofluorine anion	nf-
339	NF⁺	nitrogen monofluoirde cation	nf+
340	NCl^-	nitrogen monochloride anion	ncl-
341	NCl⁺	nitrogen monochloride cation	ncl+
342	PF	phosphorus monofluoride	pf
343	PF^-	phosphorus monofluoride anion	pf-
344	PF⁺	phosphorus monofluoride cation	pf+
345	PCl	phosphorus chloride	pcl
346	PCl^-	phosphorus monochloride anion	pcl-
347	PCl⁺	phosphorus monochloride cation	pcl+
348	SbF	Antimony monofluoride	sbf
349	SbCl	Antimony monochloride	sbcl
350	FO^-	flourine oxide anion	fo-
351	FO⁺	fluorine monoxide cation	fo+
352	ClO^-	chlorine monoxide anion	clo-
353	SF^-	sulfur monofluoride anion	sf-
354	SCl^-	sulfur monochloride anion	scl-
355	BrO^-	Bromine monoxide anion	bro-
356	IO	Iodine monoxide	io
357	ClF^-	clorine monofluoride anion	clf-
358	BrF^-	bromine fluoride anion	brf-
359	BrF⁺	bromine fluoride cation	brf+
360	BrCl^-	bromine chloride anion	brcl-
361	BrCl⁺	bromine chloride cation	brcl+
362	IF	Iodine monofluoride	if
363	ICl	Iodine monochloride	icl
364	IBr	Iodine monobromide	ibr
365	I₂	Iodine diatomic	i2
366	HCCl	Chloromethylene	hccl
367	CHBr	bromomethylene	chbr
368	DOCl	Hypochlorous acid-d	docl
369	FHF	Hydrogen difluoride	fhf
370	FHF^-	Hydrogen difluoride anion	fhf-
371	NH₂F	monofluoroamine	nh2f
372	H₂F₂	Hydrogen fluoride dimer	h2f2
373	CD₃Cl	methyl chloride d3	cd3cl
374	CH₃I	methyl iodide	ch3i
375	Ne₂	Neon diatomic	ne2
376	C₃⁺	carbon trimer cation	c3+
377	C₃H₃	Propargyl radical	propargyl
378	C₃H₃^-	Propargyl anion	c3h3-
379	C₃H₃⁺	cyclopropenyl cation	cpr+
380	C₃H₃⁺	Propargyl cation	c3h3+
381	C₃H₅⁺	Allyl cation	allyl+
382	Zn(CH₃)₂	dimethyl zinc	dmz
383	SiH₂(CH₃)₂	dimethylsilane	dms
384	CuCN	Copper cyanide	cucn
385	CN₂	3H-Diazirin-3-ylidene	cn2
386	N₃^-	azide anion	n3-
387	HCNN	diazomethyl radical	hcnn
388	CH₂N₂	diazirine	ch2n2
389	CH₂NN	diazomethane	ch2nn
390	CH₃CN⁺	Acetonitrile cation	ch3cn+
391	CH₃NC	methyl isocyanide	ch3nc
392	NHCHNH₂	aminomethanimine	cn2h4
393	C₂H₅N	Aziridine	c2h5n
394	CH₂CHNH₂	aminoethene	aminoethene
395	CH₂NCH₃	N-methylmethanimine	nmm
396	CH₃CHNH	ethanimine	ethanimine
397	NH₂BHNH₂	diaminoborane	nh2bhnh2
398	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
399	CH₃NHCH₃	Dimethylamine	ch3nhch3
400	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
401	Li₂O⁺	dilithium oxide cation	li2o+
402	CNO^-	fulminate	cno-
403	NCO^-	cyanate	nco-
404	SCN	thiocyanato radical	scn
405	SCN^-	thiocyanide anion	scn-
406	BO₂	Boron dioxide	bo2
407	BO₂^-	Boron dioxide anion	bo2-
408	BO₂⁺	Boron dioxide cation	bo2+
409	N₂O⁺	Nitrous oxide cation	n2o+
410	NNS	Nitrogen sulfide	nns
411	PPO	Phosphorus oxide phosphide	ppo
412	CO₂^-	Carbon dioxide anion	co2-
413	CO₂⁺	Carbon dioxide cation	co2+
414	OCS⁺	Carbonyl sulfide cation	cos+
415	SiO₂	silicon dioxide	sio2
416	CS₂⁺	Carbon disulfide cation	cs2+
417	GeS₂	Germanium disulfide	ges2
418	NO₂^-	Nitrogen dioxide anion	no2-
419	PO₂	Phosphorus dioxide	po2
420	PO₂^-	Phosphorus dioxide anion	po2-
421	PO₂⁺	Phosphorus dioxide cation	po2+
422	O₃^-	Ozone anion	o3-
423	O₃⁺	Ozone cation	o3+
424	SO₂^-	Sulfur dioxide anion	so2-
425	SO₂⁺	Sulfur dioxide cation	so2+
426	S₃^-	Sulfur trimer anion	s3-
427	CS₂H⁺	Carbon disulfide, protonated	cs2h+
428	HNCO	Isocyanic acid	hnco
429	HOCN	cyanic acid	hocn
430	HCO₂^-	formate anion	hco2-
431	HNNO	nitrosoazane	hnno
432	HOCO⁺	Hydrocarboxyl cation	hoco+
433	HNO₂	Nitrous acid	hno2
434	HNO₂⁺	nitrous acid cation	hno2+
435	CH₂CO⁺	Ketene cation	ch2co+
436	HCCOH	ethynol	hccoh
437	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
438	CH₂O₂	Dioxirane	diox
439	H₂O₃	Hydrogen trioxide	h2o3
440	NaOCH₃	Sodium methoxide	naoch3
441	CH₂CHO	Vinyloxy radical	ch2cho
442	CH₃CO	Acetyl radical	ch3co
443	CH₃CO^-	Acetyl anion	ch3co-
444	CH₃CO⁺	acetyl cation	ch3co+
445	CH₂OOH	CH2OOH radical	ch2ooh
446	CH₃OO	methylperoxy radical	ch3oo
447	CH₃OO^-	methylperoxy anion	ch3oo-
448	CH₃OO⁺	methylperoxy cation	ch3oo+
449	CH₂CHOH	ethenol	ch2choh
450	H₂CONH₂⁺	protonated formamide	h2conh2+
451	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
452	CH₂(OH)₂	methanediol	ch2o2h2
453	CH₃OOH	Methyl peroxide	ch3ooh
454	H₂OH₂CO	water formaldehyde dimer	h2oh2co
455	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
456	CH₃CH₂O	Ethoxy radical	ethoxy
457	CH₃OCH₂	methoxymethyl radical	ch3och2
458	CH₃OHH₂O	methanol water dimer	ch3ohh2o
459	H₂OCH₃OH	water methanol dimer	h2och3oh
460	ZnF₂	Zinc difluoride	znf2
461	FCN	Cyanogen fluoride	fcn
462	ClCN	chlorocyanogen	clcn
463	BeF₂	Beryllium fluoride	bef2
464	MgF₂	Magnesium fluoride	mgf2
465	BeCl₂	Beryllium chloride	becl2
466	MgCl₂	Magnesium dichloride	mgcl2
467	CaCl₂	Calcium Chloride	cacl2
468	ZnCl₂	Zinc dichloride	zncl2
469	CaF₂	Calcium difluoride	caf2
470	BrNO	Nitrosyl bromide	brno
471	CF₂^-	Difluoromethylene anion	cf2-
472	CF₂⁺	Difluoromethylene cation	cf2+
473	CCl₂	dichloromethylene	ccl2
474	CCl₂^-	dichloromethylene anion	ccl2-
475	CCl₂⁺	dichloromethylene cation	ccl2+
476	SiCl₂	Dichlorosilylene	sicl2
477	GeF₂	Germanium difluoride	gef2
478	FOO	Dioxygen monofluoride radical	foo
479	ClOO	chloroperoxy radical	cloo
480	ClOO⁺	chloroperoxy cation	cloo+
481	OClO⁺	Chlorine dioxide cation	oclo+
482	ClS₂	Sulfur chloride	cls2
483	NF₂	Difluoroamino radical	nf2
484	NF₂⁺	Difluoroamino cation	nf2+
485	F₂O	Difluorine monoxide	f2o
486	SF₂^-	sulfur difluoride anion	sf2-
487	SF₂⁺	sulfur difluoride cation	sf2+
488	Cl₂O	Dichlorine monoxide	cl2o
489	SCl₂	Sulfur dichloride	scl2
490	BrOCl	Bromine hypochlorite	brocl
491	BrOBr	Bromine oxide	brobr
492	F₃^-	trifluoride anion	f3-
493	Cl₃^-	trichloride anion	cl3-
494	HCCF⁺	fluoroacetylene cation	hccf+
495	HFCO	formyl fluoride	hfco
496	COHCl	Formyl chloride	cohcl
497	COHBr	Formyl bromide	cohbr
498	BHF₂	Difluoroborane	bhf2
499	BHCl₂	Borane, dichloro-	bhcl2
500	HOClO	Chlorous acid	hoclo

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Be⁺

Beryllium atom cation

be+

Magnesium atom

Mg^-

Magnesium atom anion

mg-

Mg⁺

Magnesium atom cation

mg+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

BeH₂

beryllium dihydride

beh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Boron atom

B^-

Boron atom anion

B⁺

Boron atom cation

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH^-

silicon monohydride anion

sih-

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₄⁺

Silane cation

sih4+

N^-

Nitrogen atom anion

N⁺

Nitrogen atom cation

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

100

ND₃

Ammonia-d3

nd3

101

O^-

Oxygen atom anion

102

O⁺

Oxygen atom cation

103

Chromium atom

104

Hydroxyl-d

105

Mercapto-d

106

D₂O

Deuterium oxide

d2o

107

D₂S

Hydrogen sulfide-d2

d2s

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

Ne⁺

Neon atom cation

ne+

120

Argon atom

121

Ar^-

Argon atom anion

ar-

122

Ar⁺

Argon atom cation

ar+

123

Iron atom

124

NeH⁺

neon hydrogen cation

neh+

125

Cobalt atom

cobalt

126

Nickel atom

127

Li₂

Lithium diatomic

li2

128

Li₂^-

lithium diatomic anion

li2-

129

NaLi^-

lithium sodium anion

lina-

130

NaLi⁺

lithium sodium cation

lina+

131

LiK

Lithium Potassium

lik

132

NaK

Sodium Potassium

nak

133

K₂

Potassium diatomic

134

Cu₂

Copper diatomic

cu2

135

LiBe

Lithium Beryllium

libe

136

LiMg

Lithium magnesium

limg

137

NaBe

Sodium Beryllium

nabe

138

NaMg

Sodium Magnesium

namg

139

Be₂^-

Beryllium diatomic anion

be2-

140

Be₂⁺

Beryllium diatomic cation

be2+

141

Mg₂

Magnesium diatomic

mg2

142

Mg₂^-

magnesium diatomic anion

mg2-

143

Mg₂⁺

magnesium diatomic cation

mg2+

144

Ca₂

Calcium diatomic

ca2

145

B₂^-

Boron diatomic anion

b2-

146

Al₂

Aluminum diatomic

al2

147

Al₂^-

aluminum diatomic anion

al2-

148

Al₂⁺

aluminum diatomic cation

al2+

149

LiBH₄

Lithium borohydride

libh4

150

BC^-

boron monocarbide anion

bc-

151

BC⁺

boron monocarbide cation

bc+

152

C₂^-

carbon diatomic anion

c2-

153

SiC^-

silicon monocarbide anion

sic-

154

SiC⁺

silicon monocarbide cation

sic+

155

Si₂

Silicon diatomic

si2

156

Si₂^-

silcon diatomic anion

si2-

157

Si₂⁺

silcon diatomic cation

si2+

158

Ge₂

Germanium diatomic

ge2

159

C₂H⁺

Ethynyl cation

c2h+

160

ZnCH₂

Zinc methylene

znch2

161

CCH₂

vinylidene

162

CuCH₃

monomethyl copper

cuch3

163

ZnCH₃

Zinc monomethyl

znch3

164

CH₃CH

methylmethylene

ch3ch

165

CH₂SiH₂

silaethylene

ch2sih2

166

C₂H₅^-

Ethyl anion

c2h5-

167

C₂H₅⁺

Ethyl cation

c2h5+

168

C₂H₆⁺

ethane cation

c2h6+

169

CH₃SiH₃

methyl silane

ch3sih3

170

GeH₃CH₃

methyl germane

geh3ch3

171

C₂H₇⁺

Ethane, protonated

c2h7+

172

LiN⁺

Lithium Nitride cation

lin+

173

BeN^-

Beryllium mononitride anion

ben-

174

BN^-

boron nitride anion

bn-

175

AlN^-

aluminum mononitride anion

aln-

176

AlN⁺

aluminum mononitride cation

aln+

177

BN⁺

boron nitride cation

bn+

178

AlN

Aluminum nitride

aln

179

CN⁺

Cyano cation

cn+

180

Carbon monophosphide

181

CP^-

carbon monophosphide anion

cp-

182

CP⁺

carbon monophosphide cation

cp+

183

SiN

Silicon nitride

sin

184

SiN^-

silicon mononitride anion

sin-

185

SiN⁺

silicon mononitride cation

sin+

186

SiP^-

Silicon monophosphide anion

sip-

187

SiP⁺

Silicon monophosphide cation

sip+

188

TiN

Titanium mononitride

tin

189

PN^-

phosphorus nitride anion

pn-

190

PN⁺

phosphorus nitride cation

pn+

191

P₂^-

phosphorus diatomic anion

p2-

192

P₂⁺

phosphorus diatomic cation

p2+

193

AsN

Arsenic mononitride

asn

194

AsP

Arsenic monophosphide

asp

195

SbN

Antimony nitride

sbn

196

As₂

Arsenic diatomic

as2

197

HNB

hydrogen nitrogen boron

hnb

198

HNC

hydrogen isocyanide

hnc

199

HCN^-

Hydrogen cyanide anion

hcn-

200

HCP

Phosphaethyne

hcp

201

NNH

Dinitrogen monohydride

nnh

202

HPO

Hydrogen phosphorus oxide

hpo

203

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

204

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

205

H₂CN⁺

hydrocyanonium cation

h2cn+

206

HCNH⁺

N-protonated HCN

hcnh+

207

P₂H₄

Diphosphine

p2h4

208

CH₃PH₂

Methyl phosphine

ch3ph2

209

CH₃NH₃⁺

protonated methylamine

ch3nh3+

210

LiO^-

lithium oxide anion

lio-

211

LiO⁺

lithium oxide cation

lio+

212

NaO^-

sodium oxide anion

nao-

213

NaO⁺

sodium oxide cation

nao+

214

CuO

Copper Monoxide

cuo

215

BeO

beryllium oxide

beo

216

BeO^-

Beryllium monoxide anion

beo-

217

BeS

beryllium sulfide

bes

218

MgO

magnesium oxide

mgo

219

MgO^-

magnesium oxide anion

mgo-

220

MgO⁺

magnesium oxide cation

mgo+

221

MgS

magnesium sulfide

mgs

222

MgS^-

magnesium sulfide anion

mgs-

223

MgS⁺

magnesium sulfide cation

mgs+

224

ZnO

zinc monoxide

zno

225

ZnS

Zinc sulfide

zns

226

BeS^-

Beryllium monosulfide anion

bes-

227

BeS⁺

Beryllium monosulfide cation

bes+

228

BO^-

boron monoxide anion

bo-

229

AlO

Aluminum monoxide

alo

230

AlO^-

Aluminum monoxide anion

alo-

231

AlO⁺

aluminum monoxide cation

alo+

232

boron sulfide

233

BS^-

boron monosulfide anion

bs-

234

BS⁺

boron monosulfide cation

bs+

235

AlS

Aluminum sulfide

als

236

AlS^-

aluminum monosulfide anion

als-

237

AlS⁺

aluminum monosulfide cation

als+

238

BO⁺

boron monoxide cation

bo+

239

carbon monosulfide

240

CS^-

carbon monosulfide anion

cs-

241

CS⁺

carbon monosulfide cation

cs+

242

SiO^-

silicon monoxide anion

sio-

243

SiO⁺

silicon monoxide cation

sio+

244

SiS^-

silicon monosulfide anion

sis-

245

SiS⁺

silicon monosulfide cation

sis+

246

CSe^-

Carbon monoselenide anion

cse-

247

CSe⁺

Carbon monoselenide cation

cse+

248

NS^-

nitrogen sulfide anion

ns-

249

NS⁺

nitrogen sulfide cation

ns+

250

PO^-

phosphorus monoxide anion

po-

251

PO⁺

phosphorus monoxide cation

po+

252

PS^-

phosphorus monosulfide anion

ps-

253

PS⁺

phosphorus monosulfide cation

ps+

254

AsO

Arsenic monoxide

aso

255

SO^-

sulfur monoxide anion

so-

256

S₂^-

sulfur diatomic anion

s2-

257

S₂⁺

sulfur diatomic cation

s2+

258

SeO^-

selenium monoxide anion

seo-

259

SeO⁺

selenium monoxide cation

seo+

260

SeS

Selenium monosulfide

ses

261

SeS^-

selenium monosulfide anion

ses-

262

SeS⁺

selenium monosulfide cation

ses+

263

Se₂^-

selenium diatomic anion

se2-

264

Se₂⁺

selenium diatomic cation

se2+

265

NaOH

sodium hydroxide

naoh

266

MgOH

magnesium hydroxide

mgoh

267

CaOH

Calcium monohydroxide

caoh

268

HCS

Thioformyl radical

hcs

269

HCS^-

Thioformyl anion

hcs-

270

HCS⁺

Thioformyl cation

hcs+

271

HNO^-

Nitrosyl hydride anion

hno-

272

HNS

Sulfur imide

hns

273

HNS^-

Sulfur imide anion

hns-

274

HO₂^-

Hydroperoxy anion

ho2-

275

HS₂

Thiosulfeno radical

hs2

276

HOCH

hydroxycarbene

hoch

277

CH₃O

Methoxy radical

ch3o

278

CH₃S

thiomethoxy

ch3s

279

NH₃O

Ammonia Oxide

nh3o

280

H₂POH

Phosphinous acid

h2poh

281

H₃PO

Phosphine oxide

h3po

282

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

283

CH₃SeH

Methane selenol

ch3seh

284

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

285

H₂ONH₃

Water Ammonia Dimer

h2onh3

286

LiCl^-

lithium chloride anion

licl-

287

LiCl⁺

lithium chloride cation

licl+

288

NaF^-

sodium fluoride anion

naf-

289

Potassium Fluoride

290

NaCl^-

sodium chloride anion

nacl-

291

NaCl⁺

sodium chloride cation

nacl+

292

KCl

Potassium Chloride

kcl

293

CuF

Copper monofluoride

cuf

294

LiBr^-

lithium bromide anion

libr-

295

LiBr⁺

lithium bromide cation

libr+

296

CuCl

Copper monochloride

cucl

297

NaBr

Sodium Bromide

nabr

298

NaBr^-

sodium bromide anion

nabr-

299

NaBr⁺

sodium bromide cation

nabr+

300

KBr

Potassium Bromide

kbr

301

Potassium Iodide

302

LiF^-

lithium fluoride anion

lif-

303

BeF

Beryllium monofluoride

bef

304

BeF^-

Beryllium monofluoride anion

bef-

305

BeF⁺

Beryllium monofluoride cation

bef+

306

BeCl

beryllium monochloride

becl

307

MgF

Magnesium monofluoride

mgf

308

MgF^-

magnesium fluoride anion

mgf-

309

CaF

Calcium monofluoride

caf

310

MgCl

magnesium monochloride

mgcl

311

MgCl^-

magnesium monochloride anion

mgcl-

312

MgCl⁺

magnesium monochloride cation

mgcl+

313

CaCl

calcium monochloride

cacl

314

ZnF^-

Zinc monofluoride anion

znf-

315

ZnF⁺

Zinc monofluoride cation

znf+

316

ZnCl

Zinc monochloride

zncl

317

BeCl^-

beryllium monochloride anion

becl-

318

BeCl⁺

beryllium monochloride cation

becl+

319

BF^-

Boron monofluoride anion

bf-

320

BF⁺

Boron monofluoride cation

bf+

321

AlF^-

Aluminum monofluoride anion

alf-

322

AlF⁺

Aluminum monofluoride cation

alf+

323

BCl

boron monochloride

bcl

324

BCl^-

boron monochloride anion

bcl-

325

BCl⁺

boron monochloride cation

bcl+

326

AlCl^-

aluminum monochloride anion

alcl-

327

AlCl⁺

aluminum monochloride cation

alcl+

328

BBr

Boron monobromide

bbr

329

CF^-

carbon monofluoride anion

cf-

330

CF⁺

carbon monofluoride cation

cf+

331

CCl

carbon monochloride

ccl

332

CCl^-

carbon monochloride anion

ccl-

333

CCl⁺

carbon monochloride cation

ccl+

334

SiF^-

silicon monofluoride anion

sif-

335

SiCl^-

silicon monochloride anion

sicl-

336

SiCl⁺

silicon monochloride cation

sicl+

337

nitrogen fluoride

338

NF^-

nitrogen monofluorine anion

nf-

339

NF⁺

nitrogen monofluoirde cation

nf+

340

NCl^-

nitrogen monochloride anion

ncl-

341

NCl⁺

nitrogen monochloride cation

ncl+

342

phosphorus monofluoride

343

PF^-

phosphorus monofluoride anion

pf-

344

PF⁺

phosphorus monofluoride cation

pf+

345

PCl

phosphorus chloride

pcl

346

PCl^-

phosphorus monochloride anion

pcl-

347

PCl⁺

phosphorus monochloride cation

pcl+

348

SbF

Antimony monofluoride

sbf

349

SbCl

Antimony monochloride

sbcl

350

FO^-

flourine oxide anion

fo-

351

FO⁺

fluorine monoxide cation

fo+

352

ClO^-

chlorine monoxide anion

clo-

353

SF^-

sulfur monofluoride anion

sf-

354

SCl^-

sulfur monochloride anion

scl-

355

BrO^-

Bromine monoxide anion

bro-

356

Iodine monoxide

357

ClF^-

clorine monofluoride anion

clf-

358

BrF^-

bromine fluoride anion

brf-

359

BrF⁺

bromine fluoride cation

brf+

360

BrCl^-

bromine chloride anion

brcl-

361

BrCl⁺

bromine chloride cation

brcl+

362

Iodine monofluoride

363

ICl

Iodine monochloride

icl

364

IBr

Iodine monobromide

ibr

365

I₂

Iodine diatomic

366

HCCl

Chloromethylene

hccl

367

CHBr

bromomethylene

chbr

368

DOCl

Hypochlorous acid-d

docl

369

FHF

Hydrogen difluoride

fhf

370

FHF^-

Hydrogen difluoride anion

fhf-

371

NH₂F

monofluoroamine

nh2f

372

H₂F₂

Hydrogen fluoride dimer

h2f2

373

CD₃Cl

methyl chloride d3

cd3cl

374

CH₃I

methyl iodide

ch3i

375

Ne₂

Neon diatomic

ne2

376

C₃⁺

carbon trimer cation

c3+

377

C₃H₃

Propargyl radical

propargyl

378

C₃H₃^-

Propargyl anion

c3h3-

379

C₃H₃⁺

cyclopropenyl cation

cpr+

380

C₃H₃⁺

Propargyl cation

c3h3+

381

C₃H₅⁺

Allyl cation

allyl+

382

Zn(CH₃)₂

dimethyl zinc

dmz

383

SiH₂(CH₃)₂

dimethylsilane

dms

384

CuCN

Copper cyanide

cucn

385

CN₂

3H-Diazirin-3-ylidene

cn2

386

N₃^-

azide anion

n3-

387

HCNN

diazomethyl radical

hcnn

388

CH₂N₂

diazirine

ch2n2

389

CH₂NN

diazomethane

ch2nn

390

CH₃CN⁺

Acetonitrile cation

ch3cn+

391

CH₃NC

methyl isocyanide

ch3nc

392

NHCHNH₂

aminomethanimine

cn2h4

393

C₂H₅N

Aziridine

c2h5n

394

CH₂CHNH₂

aminoethene

395

CH₂NCH₃

N-methylmethanimine

nmm

396

CH₃CHNH

ethanimine

397

NH₂BHNH₂

diaminoborane

nh2bhnh2

398

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

399

CH₃NHCH₃

Dimethylamine

ch3nhch3

400

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

401

Li₂O⁺

dilithium oxide cation

li2o+

402

CNO^-

fulminate

cno-

403

NCO^-

cyanate

nco-

404

SCN

thiocyanato radical

scn

405

SCN^-

thiocyanide anion

scn-

406

BO₂

Boron dioxide

bo2

407

BO₂^-

Boron dioxide anion

bo2-

408

BO₂⁺

Boron dioxide cation

bo2+

409

N₂O⁺

Nitrous oxide cation

n2o+

410

NNS

Nitrogen sulfide

nns

411

PPO

Phosphorus oxide phosphide

ppo

412

CO₂^-

Carbon dioxide anion

co2-

413

CO₂⁺

Carbon dioxide cation

co2+

414

OCS⁺

Carbonyl sulfide cation

cos+

415

SiO₂

silicon dioxide

sio2

416

CS₂⁺

Carbon disulfide cation

cs2+

417

GeS₂

Germanium disulfide

ges2

418

NO₂^-

Nitrogen dioxide anion

no2-

419

PO₂

Phosphorus dioxide

po2

420

PO₂^-

Phosphorus dioxide anion

po2-

421

PO₂⁺

Phosphorus dioxide cation

po2+

422

O₃^-

Ozone anion

o3-

423

O₃⁺

Ozone cation

o3+

424

SO₂^-

Sulfur dioxide anion

so2-

425

SO₂⁺

Sulfur dioxide cation

so2+

426

S₃^-

Sulfur trimer anion

s3-

427

CS₂H⁺

Carbon disulfide, protonated

cs2h+

428

HNCO

Isocyanic acid

hnco

429

HOCN

cyanic acid

hocn

430

HCO₂^-

formate anion

hco2-

431

HNNO

nitrosoazane

hnno

432

HOCO⁺

Hydrocarboxyl cation

hoco+

433

HNO₂

Nitrous acid

hno2

434

HNO₂⁺

nitrous acid cation

hno2+

435

CH₂CO⁺

Ketene cation

ch2co+

436

HCCOH

ethynol

hccoh

437

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

438

CH₂O₂

Dioxirane

diox

439

H₂O₃

Hydrogen trioxide

h2o3

440

NaOCH₃

Sodium methoxide

naoch3

441

CH₂CHO

Vinyloxy radical

ch2cho

442

CH₃CO

Acetyl radical

ch3co

443

CH₃CO^-

Acetyl anion

ch3co-

444

CH₃CO⁺

acetyl cation

ch3co+

445

CH₂OOH

CH2OOH radical

ch2ooh

446

CH₃OO

methylperoxy radical

ch3oo

447

CH₃OO^-

methylperoxy anion

ch3oo-

448

CH₃OO⁺

methylperoxy cation

ch3oo+

449

CH₂CHOH

ethenol

ch2choh

450

H₂CONH₂⁺

protonated formamide

h2conh2+

451

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

452

CH₂(OH)₂

methanediol

ch2o2h2

453

CH₃OOH

Methyl peroxide

ch3ooh

454

H₂OH₂CO

water formaldehyde dimer

h2oh2co

455

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

456

CH₃CH₂O

Ethoxy radical

ethoxy

457

CH₃OCH₂

methoxymethyl radical

ch3och2

458

CH₃OHH₂O

methanol water dimer

ch3ohh2o

459

H₂OCH₃OH

water methanol dimer

h2och3oh

460

ZnF₂

Zinc difluoride

znf2

461

FCN

Cyanogen fluoride

fcn

462

ClCN

chlorocyanogen

clcn

463

BeF₂

Beryllium fluoride

bef2

464

MgF₂

Magnesium fluoride

mgf2

465

BeCl₂

Beryllium chloride

becl2

466

MgCl₂

Magnesium dichloride

mgcl2

467

CaCl₂

Calcium Chloride

cacl2

468

ZnCl₂

Zinc dichloride

zncl2

469

CaF₂

Calcium difluoride

caf2

470

BrNO

Nitrosyl bromide

brno

471

CF₂^-

Difluoromethylene anion

cf2-

472

CF₂⁺

Difluoromethylene cation

cf2+

473

CCl₂

dichloromethylene

ccl2

474

CCl₂^-

dichloromethylene anion

ccl2-

475

CCl₂⁺

dichloromethylene cation

ccl2+

476

SiCl₂

Dichlorosilylene

sicl2

477

GeF₂

Germanium difluoride

gef2

478

FOO

Dioxygen monofluoride radical

foo

479

ClOO

chloroperoxy radical

cloo

480

ClOO⁺

chloroperoxy cation

cloo+

481

OClO⁺

Chlorine dioxide cation

oclo+

482

ClS₂

Sulfur chloride

cls2

483

NF₂

Difluoroamino radical

nf2

484

NF₂⁺

Difluoroamino cation

nf2+

485

F₂O

Difluorine monoxide

f2o

486

SF₂^-

sulfur difluoride anion

sf2-

487

SF₂⁺

sulfur difluoride cation

sf2+

488

Cl₂O

Dichlorine monoxide

cl2o

489

SCl₂

Sulfur dichloride

scl2

490

BrOCl

Bromine hypochlorite

brocl

491

BrOBr

Bromine oxide

brobr

492

F₃^-

trifluoride anion

f3-

493

Cl₃^-

trichloride anion

cl3-

494

HCCF⁺

fluoroacetylene cation

hccf+

495

HFCO

formyl fluoride

hfco

496

COHCl

Formyl chloride

cohcl

497

COHBr

Formyl bromide

cohbr

498

BHF₂

Difluoroborane

bhf2

499

BHCl₂

Borane, dichloro-

bhcl2

500

HOClO

Chlorous acid

hoclo

501

CH₂FCl

fluorochloromethane

ch2fcl

502

CH₂CHF⁺

fluoroethene cation

ch2chf+

503

C₂H₃Cl

Ethene, chloro-

ch2chcl

504

C₂H₃Br

vinyl bromide

c2h3br

505

CH₃OCl

methyl hypochlorite

ch3ocl

506

C₂H₅F

fluoroethane

c2h5f

507

CH₃CH₂Cl

Ethyl chloride

c2h5cl

508

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

509

C₂H₅I

Ethyl iodide

c2h5i

510

KrF₂

Krypton difluoride

krf2

511

C₄⁺

Carbon tetramer cation

c4+

512

C₂H₃CCH

1-Buten-3-yne

c2h3cch

513

C₄H₄

cyclobutadiene

cbd

514

H₂CCCCH₂

Butatriene

h2cccch2

515

C₄H₆

Cyclobutene

c822355

516

C₄H₆

Methylenecyclopropane

c6142730

517

CH₂CCHCH₃

1,2-Butadiene

butad12

518

CH₂CHCHCH₂

1,3-Butadiene

c106990

519

CH₃CCCH₃

2-Butyne

c503173

520

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

521

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

522

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

523

B(CH₃)₃

trimethylborane

bme3

524

Al(CH₃)₃

trimethyl aluminum

tma

525

C(CH₃)₃

Tert-butyl radical

tbutyl

526

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

527

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

528

CH₃CH(CH₃)CH₃

Isobutane

isobutane

529

SiH(CH₃)₃

trimethylsilane

trimsi

530

C₂N₂⁺

Cyanogen cation

c2n2+

531

P₄

Phosphorus tetramer

532

HCCCN

Cyanoacetylene

hcccn

533

C₃H₃N

acrylonitrile

ch2chcn

534

CH₅N₃

Guanidine

guanidine

535

CH₆N₃⁺

guanidinium

ch6n3+

536

C₃H₇N

Cyclopropylamine

cpram

537

C₃H₇N

Azetidine

azet

538

C₂H₈N₂

Ethylenediamine

ethdiam

539

CH₃NHNHCH₃

dimethyl hydrazine

dmh

540

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

541

N(CH₃)₃

Trimethylamine

trimeam

542

As(CH₃)₃

trimethyl arsine

tmas

543

Li₂O₂

dilithium dioxide

li2o2

544

B₂O₂

Diboron dioxide

b2o2

545

CO₃^--

carbonate

co3--

546

NO₃

Nitrogen trioxide

no3

547

NO₃⁺

nitrogen trioxide cation

no3+

548

SO₃^-

Sulfur trioxide anion

so3-

549

SO₃⁺

Sulfur trioxide cation

so3+

550

SeO₃

selenium trioxide

seo3

551

HCO₃^-

bicarbonate anion

hco3-

552

HSO₃

Hydroxysulfonyl radical

hso3

553

C₂H₂CO

cyclopropenone

c2h2co

554

HCCCHO

2-propynal

hcccho

555

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

556

H₂CO₃

Carbonic acid

h2co3

557

H₂CS₃

thiocarbonic acid

h2cs3

558

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

559

CH₃COO^-

acetate anion

ch3coo-

560

CH₃ONO

Methyl nitrite

ch3ono

561

H₃BO₃

Boric acid

h3bo3

562

H₃CO₃⁺

carbonic acid, protonated

h3co3+

563

C₃H₄O

2-Propyn-1-ol

c107197

564

C₃H₄O

allenol

c9000071

565

C₃H₄O

Cyclopropanone

cpone

566

C₃H₄O

Methylketene

c6004440

567

NH₂CONH₂⁺

Urea cation

urea+

568

NH₂CSNH₂

Thiourea

thiourea

569

C₂H₄O₂

1,3-dioxetane

c2h4o2

570

CH₃COOH

Acetic acid

ch3cooh

571

CH₃OCHO

methyl formate

ch3ocho

572

CHOCH₂OH

hydroxy acetaldehyde

haa

573

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

574

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

575

HCOOHH₂O

Formic acid water dimer

hcoohh2o

576

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

577

CH₃CONH₂

Acetamide

acetamide

578

C₂H₅OO

ethylperoxy radical

c2h5oo

579

C₃H₆O

Propylene oxide

prox

580

C₃H₆S

Thietane

thietane

581

C₃H₆S

Thiirane, methyl-

methiirane

582

CH₃CSCH₃

Thioacetone

ch3csch3

583

C₂H₆O₂

1,2-Ethanediol

ethdiol

584

CH₃OOCH₃

dimethylperoxide

dmp

585

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

586

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

587

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

588

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

589

C₃H₇SH

1-Propanethiol

prsh

590

CH₃CHSHCH₃

2-Propanethiol

isoprsh

591

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

592

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

593

Na₂F₂

Sodium Fluoride Dimer

na2f2

594

Na₂Cl₂

Disodium dichloride

na2cl2

595

C₂F₂

difluoroacetylene

c2f2

596

C₂Cl₂

dichloroacetylene

c2cl2

597

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

598

ClNO₂

Nitryl chloride

clno2

599

BrONO

Bromine nitrite

brono

600

N₂F₂

(Z)-Difluorodiazene

n2f2_z

601

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

602

COFCl

Carbonic chloride fluoride

cofcl

603

CCl₂O

Phosgene

cl2co

604

Cl₂CS

Thiophosgene

cl2cs

605

COBr₂

Carbonic dibromide

cobr2

606

BF₃

Borane, trifluoro-

bf3

607

BF₃^-

Borane, trifluoro- anion

bf3-

608

AlF₃

Aluminum trifluoride

alf3

609

AlF₂Cl

Aluminum chloride difluoride

alclf2

610

AlFCl₂

Aluminum dichloride fluoride

alcl2f

611

AlCl₃

Aluminum trichloride

alcl3

612

BBr₃

Boron tribromide

bbr3

613

AlBr₃

Aluminum Bromide

albr3

614

ClO₃

Chlorine trioxide

clo3

615

ClO₃^-

chlorate anion

clo3-

616

BrO₃^-

Bromate anion

bro3-

617

CF₃

Trifluoromethyl radical

cf3

618

CCl₃

Trichloromethyl radical

ccl3

619

CCl₃^-

Trichloromethyl anion

ccl3-

620

CCl₃⁺

Trichloromethyl cation

ccl3+

621

SiCl₃

trichlorosilyl radical

sicl3

622

SiCl₃⁺

trichlorosilyl cation

sicl3+

623

FOOF

Perfluoroperoxide

foof

624

F₂SO

Thionyl Fluoride

f2so

625

FSSF

Difluorodisulfane

fssf

626

S₂F₂

Thio-thionyl fluoride

s2f2

627

SOCl₂

thionyl chloride

socl2

628

SeOCl₂

selenium oxychloride

seocl2

629

NF₃^-

Nitrogen trifluoride anion

nf3-

630

NF₃⁺

Nitrogen trifluoride cation

nf3+

631

PF₃

Phosphorus trifluoride

pf3

632

AsF₃

Arsenic trifluoride

asf3

633

PCl₃

Phosphorus trichloride

pcl3

634

PBr₃

Phosphorus tribromide

pbr3

635

AsBr₃

Arsenic tribromide

asbr3

636

ClSSCl

Disulfur dichloride

s2cl2

637

SF₃

Sulfur trifluoride

sf3

638

BrF₃

Bromine trifluoride

brf3

639

CHF₂Cl

difluorochloromethane

chf2cl

640

CHFCl₂

fluorodichloromethane

chfcl2

641

CDCl₃

trichloromethane-d

cdcl3

642

SiHCl₃

Trichlorosilane

sihcl3

643

CHCl₂I

dichloroiodomethane

chcl2i

644

CHClBr₂

Methane, dibromochloro-

chclbr2

645

CHBr₃

bromoform

chbr3

646

CHI₃

Iodoform

chi3

647

C₂H₂F₂

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

c2h2f2e

648

C₂H₂F₂

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

c2h2f2z

649

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

650

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

651

CHClCHCl

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

chclchcle

652

CHClCHCl

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

chclchclz

653

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

654

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

655

CH₃COF

Acetyl fluoride

ch3cof

656

CH₂ClCHO

chloroacetaldehyde

ch2clcho

657

CH₃COCl

Acetyl Chloride

ch3cocl

658

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

659

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

660

CH₂CFCH₃

2-fluoropropene

2fpro

661

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

662

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

663

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

664

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

665

CH₃CH₂CH₂Br

n-propyl bromide

prbr

666

CH₃CHBrCH₃

i-propyl bromide

iprbr

667

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

668

C₅H₅

cyclopentadienyl radical

c5h5

669

C₅H₅^-

cylopentadienyl anion

c5h5-

670

C₅H₆

1,3-Cyclopentadiene

c542927

671

C₅H₆

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

c78808

672

C₅H₆

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

c2004695

673

C₅H₆

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

c1574409

674

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

675

C₅H₆

Cyclopropylacetylene

c6746947

676

C₅H₇

1,3-pentadienyl radical

pdyl

677

C₅H₇

cyclopentenyl radical

cpyl

678

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

679

C₅H₈

1,2-Pentadiene

c591957

680

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

681

C₅H₈

1,3-Pentadiene, (E)-

c2004708

682

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

683

C₅H₈

1,4-Pentadiene

c591935

684

C₅H₈

1-pentyne

a1pentyne

685

C₅H₈

2,3-Pentadiene

c591968

686

C₅H₈

Cyclobutane, methylene-

c1120565

687

C₅H₈

Cyclopentene

c142290

688

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

689

C₅H₁₀

1-Butene, 2-methyl-

c563462

690

C₅H₁₀

2-Butene, 2-methyl-

c513359

691

C₅H₁₀

2-Pentene, (E)-

c646048

692

C₅H₁₀

2-Pentene, (Z)-

c627203

693

C₅H₁₀

Cyclopentane

c287923

694

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

695

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

696

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

697

C₅H₁₂

Butane, 2-methyl-

buta2

698

C₅H₁₂

Pentane

pentane

699

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

700

Si(CH₃)₄

tetramethylsilane

tms

701

N₂O₃

Dinitrogen trioxide

n2o3

702

C₃H₂N₂

Malononitrile

c3h2n2

703

C₂H₃N₃

1H-1,2,4-Triazole

c288880

704

C₃H₄N₂

1H-Pyrazole

1hpyraz

705

C₄H₅N

(E)-2-Butenenitrile

c627269

706

C₄H₅N

(Z)-2-Butenenitrile

c1190767

707

C₄H₅N

2H-pyrrole

pyrrole2

708

C₄H₅N

3H-pyrrole

pyrrole3

709

C₄H₅N

Cyclopropanecarbonitrile

c5500210

710

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

711

C₃H₆N₂

3-Aminopropionitrile

c151188

712

C₅H₈

Bicyclo[2.1.0]pentane

c185944

713

C₅H₈

Spiropentane

c157404

714

C₄H₉N

Cyclobutylamine

cbam

715

C₄H₉N

Pyrrolidine

pyrrolidine

716

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

717

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

718

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

719

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

720

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

721

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

722

C₃O₂⁺

Carbon suboxide cation

c3o2+

723

CaCO₃

Calcium Carbonate

caco3

724

ONONO

Nitrosyl nitrite

onono

725

PO₄^---

phosphate

po4---

726

SO₄^--

sulfate

so4--

727

HOONO₂

peroxy nitric acid

hoono2

728

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

729

C₃H₂O₂

Propiolic acid

c3h2o2

730

CHOCOOH

oxo acetic acid

oaa

731

H₂SO₄

Sulfuric acid

h2so4

732

H₂SeO₄

Selenic acid

h2seo4

733

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

734

CH₃NO₃

Methyl nitrate

ch3no3

735

H₃PO₄

Phosphoric Acid

h3po4

736

C₄H₄O⁺

Furan cation

furan+

737

C₄H₄S

Thiophene

furans

738

C₃H₄O₂

β–Propiolactone

beta

739

C₃H₄O₂

2-Propenoic acid

propenoic2

740

C₃H₄O₂

Methyl glyoxal

megly

741

C₃H₄O₂

propanedial

742

C₃H₄O₂

propenalol

743

HOCHCCHOH

allenediol

aldiol

744

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

745

C₂H₄O₃

trioxolane124

triox

746

HOCH₂COOH

Hydroxyacetic acid

hac

747

CH₂CHCONH₂

Acrylamide

c79061

748

CH₅N₃S

Hydrazinecarbothioamide

c79196

749

H₂NCH₂COOH

Glycine

glycine

750

C₄H₆O

cis-2-butenal

butenal2c

751

C₄H₆O

Cyclobutanone

cbutone

752

C₄H₆O

Furan, 2,3-dihydro-

furan23h

753

C₄H₆O

Furan, 2,5-dihydro-

furan25h

754

CH₂CHOCHCH₂

Vinyl ether

vinylether

755

CHOCHCHCH₃

2-Butenal

butenal2

756

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

757

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

758

C₂H₆N₂O

Urea, methyl-

c598505

759

C₃H₆O₂

1,3-Dioxolane

dioxolane

760

CH₃COOCH₃

methyl acetate

aame

761

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

762

C₃H₇NO

dimethylformamide

dmf

763

C₃H₇NO

Propanamide

propanam

764

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

765

C₄H₈O

Cyclobutanol

c2919235

766

C₄H₈O

Furan, tetrahydro-

thf

767

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

768

CH₃COCH₂CH₃

2-Butanone

buta2one

769

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

770

CHOCH₂CH₂CH₃

Butanal

butanal

771

C₃H₈O₂

1,3-Propanediol

c504632

772

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

773

C₃H₈O₂

Methane, dimethoxy-

c109875

774

C₃H₈O₂

Propylene glycol

c57556

775

C₃H₈S₂

1,3-Propanedithiol

c109808

776

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

777

C₄H₁₀O

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

butanol2

778

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

779

C₄H₁₀O

Propane, 2-methoxy-

c598538

780

C₄H₁₀O⁺

1-Butanol cation

butanol1+

781

C₂H₅SC₂H₅

Diethyl sulfide

etset

782

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

783

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

784

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

785

FNO₃

Fluorine nitrate

fno3

786

ClONO₂

Chlorine nitrate

clono2

787

TiCl₄

Titanium tetrachloride

ticl4

788

ClO₄^-

perchlorate anion

clo4-

789

BF₄^-

tetrafluoroboron anion

bf4-

790

ClFO₃

Perchloryl fluoride

clfo3

791

SO₂F₂

Sulfuryl fluoride

so2f2

792

SO₂Cl₂

Sulfuryl chloride

so2cl2

793

F₃NO

Nitrogen trifluoride oxide

f3no

794

F₃PO

Phosphoryl fluoride

pf3o

795

Cl₃PO

Phosphoryl chloride

pcl3o

796

CF₄

Carbon tetrafluoride

cf4

797

SiF₄

Silicon tetrafluoride

sif4

798

CFCl₃

Trichloromonofluoromethane

cfcl3

799

CCl₄⁺

Carbon tetrachloride cation

ccl4+

800

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

801

SiCl₄

Silane, tetrachloro-

sicl4

802

CF₃I

trifluoroiodomethane

cf3i

803

CBrCl₃

Methane, bromotrichloro-

cbrcl3

804

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

805

GeCl₄

Germanium Tetrachloride

gecl4

806

CBr₃I

tribromoiododmethane

cbr3i

807

C₂HF₃

Trifluoroethylene

c2hf3

808

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

809

CHClCCl₂

Trichloroethylene

chclccl2

810

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

811

HClO₄

perchloric acid

hclo4

812

HSO₃F

Fluorosulfonic acid

hso3f

813

CF₃OH

trifluoromethanol

cf3oh

814

CHClCCHCl

1,3-dichloroallene

chclcchcl

815

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

816

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

817

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

818

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

819

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

820

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

821

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

822

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

823

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

824

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

825

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

826

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

827

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

828

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

829

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

830

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

831

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

832

CH₃CClCHCH₃

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

bute2cl2e

833

CH₃CClCHCH₃

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

bute2cl2z

834

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

835

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

836

C₄H₉F

1-fluorobutane

butaf1

837

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

838

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

839

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

840

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

841

C₆H₄

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

c6h4e

842

C₆H₄

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

c6h4z

843

C₆H₄

Benzyne

benzyne

844

C₆H₅

phenyl

845

C₆H₅^-

phenyl anion

phenyl-

846

C₆H₆

2,4-Hexadiyne

hexadiyne

847

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

848

C₆H₆⁺

Benzene cation

c6h6+

849

C₆H₈

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

c821078

850

C₆H₈

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

hexatri135

851

C₆H₈

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

hetr234c

852

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

853

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

854

C₆H₈

3-Methylenecyclopentene

c930267

855

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

856

C₆H₈

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

c30830207

857

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

858

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

859

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

860

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

861

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

862

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

863

C₆H₁₀

1-Hexyne

hexyne1

864

C₆H₁₀

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

hexdi24ee

865

C₆H₁₀

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

hexdi24ez

866

C₆H₁₀

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

hexdi24zz

867

C₆H₁₀

2-Hexyne

c764352

868

C₆H₁₀

cyclohexene

869

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

870

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

871

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

872

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

873

C₆H₁₂

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

dmcb12t

874

C₆H₁₂

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

dmcb13t

875

C₆H₁₂

(E)-2-Hexene

e2hexene

876

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

877

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

878

C₆H₁₂

(Z)-hex-2-ene

z2hexene

879

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

880

C₆H₁₂

3-methylenepentane

c760214

881

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

882

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

883

C₆H₁₂

Cyclohexane

cyclohexane

884

C₆H₁₂

Cyclopentane, methyl-

c96377

885

C₆H₁₂

Ethylcyclobutane

c4806615

886

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

887

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

888

C₆H₁₄

Hexane

hexane

889

C₆H₁₄

Pentane, 2-methyl-

penta2

890

C₆H₁₄

Pentane, 3-methyl-

penta3

891

C₄N₂

2-Butynedinitrile

c4n2

892

C₂H₂N₄

sym-tetrazine

ttz

893

C₃H₃N₃

1,3,5-Triazine

triazine135

894

CH₃N₅

5-Aminotetrazole

c4418615

895

C₄H₄N₂

1,3-Diazine

diazine13

896

C₄H₄N₂

Pyrazine

pyrazine

897

C₄H₄N₂

Pyridazine

pyridazine

898

C₄H₄N₂

Succinonitrile

c110612

899

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

900

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

901

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

902

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

903

C₅H₅N

E-2,4-pentadienenitrile

bdcn

904

C₅H₅N

Pyridine

pyridine

905

B₃N₃H₆

borazine

906

C₆H₆

Fulvene

fulvene

907

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

908

C₅H₇N

(E)-2-Pentenenitrile

c26294984

909

C₅H₇N

(E)-3-Pentenenitrile

c16529661

910

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

911

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

912

C₅H₇N

Cyclobutanecarbonitrile

c4426113

913

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

914

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

915

C₅H₉N

Pentanenitrile

c110598

916

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

917

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

918

C₅H₁₁N

Cyclopentanamine

cypentam

919

C₅H₁₁N

Piperidine

piper

920

C₄H₁₂N₂

1,2-Butanediamine

c4426486

921

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

922

Li₂CO₃

Lithium Carbonate

li2co3

923

Na₂CO₃

Sodium Carbonate

na2co3

924

C₂O₄^--

oxalate anion

c2o4

925

C₂H₃NO₃

Oxamic acid

oxamic

926

C₄H₄O₂

2(5H)-Furanone

furanone

927

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

928

C₂H₄N₂O₂

Oxalamide

oxalamide

929

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

930

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

931

C₄H₅NO

3-Methylisoxazole

isox3m

932

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

933

C₄H₅NS

4-Methylthiazole

c693958

934

C₅H₆O

2-methylfuran

furan2m

935

C₅H₆O

3-Methylfuran

furan3m

936

C₅H₆S

Thiophene, 2-methyl-

c554143

937

C₅H₆S

Thiophene, 3-methyl-

c616444

938

C₄H₆O₂

2,3-Butanedione

c431038

939

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

940

C₄H₆O₂

Crotonic Acid

crot

941

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

942

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

943

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

944

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

945

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

946

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

947

C₄H₆OS

Vinyl sulfoxide

c1115157

948

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

949

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

950

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

951

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

952

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

953

C₄H₇NO

2-Pyrrolidinone

c616455

954

C₄H₇NO

Ethoxyacetonitrile

etoaccn

955

C₄H₇NO

Methacrylamide

c79390

956

C₄H₇NO

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

c1120645

957

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

958

C₃H₇ONO

Propyl nitrite

prono

959

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

960

CH₃CH(NH₂)COOH

Alanine

alanine

961

CH₃NHCH₂COOH

Sarcosine

sarcosine

962

NH₂CH₂CH₂COOH

β–alanine

betaalanine

963

NH₂COOC₂H₅

Urethane

urethane

964

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

965

C₅H₈O

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

c1487156

966

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

967

NH₂CONHC₂H₅

Urea, ethyl-

c625525

968

C₄H₈O₂

1,3-Dioxane

dioxan13

969

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

970

C₄H₈O₂

1,4-Dioxane

dioxan14

971

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

972

C₄H₈OS

s-Ethyl thioacetate

c625605

973

C₃H₈O₃

1,2,3-Propanetriol

glycerin

974

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

975

C₄H₉NO

Butanamide

c541355

976

C₄H₉NO

Propanamide, 2-methyl-

c563837

977

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

978

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

979

C₅H₁₀O

2-Pentanone

mpk

980

C₅H₁₀O

Cyclopentanol

c96413

981

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

982

C₅H₁₀O

Pentanal

pal

983

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

984

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

985

C₅H₁₀S

Cyclopentanethiol

c1679078

986

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

987

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

988

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

989

C₄H₁₀O₂

1,3-Butanediol

budiol13

990

C₄H₁₀O₂

1,4-Butanediol

budiol14

991

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

992

C₄H₁₀OS

Diethyl sulfoxide

c70291

993

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

994

C₄H₁₁NO

Diethylhydroxylamine

c3710847

995

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

996

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

997

C₅H₁₂O

1-Pentanol

pentanol1

998

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

999

C₅H₁₂O

2-Pentanol

peol2

1000

C₅H₁₂O

3-Pentanol

pentan3ol

1001

C₅H₁₂O

Butane, 1-methoxy-

meobu

1002

C₅H₁₂O

Propane, 1-ethoxy-

proet

1003

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1004

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1005

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1006

C₅H₁₂S

1-Pentanethiol

c110667

1007

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1008

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1009

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1010

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1011

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1012

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1013

C₅H₁₂S

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

c6163640

1014

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1015

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1016

B₂F₄

Diboron tetrafluoride

b2f4

1017

C₂F₄

Tetrafluoroethylene

c2f4

1018

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1019

C₂FCl₃

fluorotrichloroethene

c2fcl3

1020

C₂Cl₄

Tetrachloroethylene

c2cl4

1021

AsF₅

Arsenic pentafluoride

asf5

1022

PCl₅

Phosphorus pentachloride

pcl5

1023

SF₅

Sulfur pentafluoride

sf5

1024

SbCl₅

Antimony pentachloride

sbcl5

1025

BrF₅

bromine pentafluoride

brf5

1026

ClF₅

chlorinepentafluoride

clf5

1027

CF₃CHO

trifluoroacetaldehyde

cf3cho

1028

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1029

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1030

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1031

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1032

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1033

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1034

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1035

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1036

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1037

C₄H₈Cl₂

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

c2211678

1038

C₄H₈Cl₂

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

c4028562

1039

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1040

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1041

C₆H₅CH₂

benzyl radical

benzyl

1042

C₆H₅CH₃

toluene

1043

C₇H₈

cycloheptatriene

cht

1044

C₇H₈

Norbornadiene

norbor

1045

C₇H₈

Quadricyclane

qucy

1046

C₇H₁₂

Norbornane

nor

1047

C₇H₁₄

cycloheptane

c7h14

1048

C₇H₁₆

2-methylhexane

2mhex

1049

C₇H₁₆

3-methylhexane

hex3m

1050

C₇H₁₆

heptane

1051

C₆H₇N

2-Methylpyridine

1052

C₆H₅NH₂

aniline

1053

C₆H₁₃N

2-Methylpiperidine

pip2m

1054

C₆H₁₃N

cyclohexanamine

cham

1055

C₆H₁₅N

triethylamine

tea

1056

N₂O₅

Dinitrogen pentoxide

n2o5

1057

C₄H₂O₃

Maleic Anhydride

malan

1058

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1059

C₆H₅O

phenoxy radical

phenoxy

1060

C₅H₅NO

2(1H)-Pyridinone

c72762006

1061

C₅H₅NO

2(3H)-Pyridinone

c9000048

1062

C₅H₅NO

2(5H)-Pyridinone

c9000037

1063

C₅H₅NO

2-Pyridinol

c109104

1064

C₅H₅NO

3(2H)-Pyridinone

c9000004

1065

C₅H₅NO

3(4H)-Pyridinone

c9000026

1066

C₅H₅NO

3(6H)-Pyridinone

c9000015

1067

C₅H₅NO

3-Pyridinol

c109002

1068

C₅H₅NO

4(1H)-Pryidinone

c9000060

1069

C₅H₅NO

4(3H)-Pryidinone

c9000059

1070

C₅H₅NO

4-Pyridinol

c626642

1071

C₆H₅OH

phenol

1072

C₆H₆O

2,4-Cyclohexadienone

c24599573

1073

C₆H₅SH

Benzenethiol

phsh

1074

C₄H₈O₂S

Sulfolane

sulfolane

1075

CH(C₂H₃)₃

trivinyl methane

tvm

1076

C₆H₁₀O

cyclohexanone

chexo

1077

C₆H₁₂O

hexanal

c6h12o

1078

C₃H₇OC₃H₇

di-n-propyl ether

propr

1079

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1080

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1081

CF₃CHCl₂

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

cf3chcl2

1082

CHCl₂CClF₂

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

chcl2cclf2

1083

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1084

C₆H₅F

Fluorobenzene

bzf

1085

C₆H₅Cl

chlorobenzene

bzcl

1086

C₆H₅Br

bromobenzene

bzbr

1087

C₆H₅CCH

phenylacetylene

phac

1088

C₈H₆

benzocyclobutadiene

bcbd

1089

C₈H₆

Pentalene

pentalene

1090

C₆H₅CHCH₂

Styrene

styrene

1091

C₈H₈

cyclooctatetraene

cot

1092

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1093

CH₃C₆H₄CH₃

meta-xylene

mxylene

1094

CH₃C₆H₄CH₃

paraxylene

pxylene

1095

C₈H₁₈

Octane

c8h18

1096

C₆H₅CN

phenyl cyanide

phcn

1097

C₄O₄^--

squarate dianion

c4o4--

1098

S₈

Octasulfur

1099

C₆H₄O₂

parabenzoquinone

pbq

1100

C₄H₄N₂O₂

Uracil

uracil

1101

C₆H₅OCH₃

Anisole

anisole

1102

C₆H₁₂O₂

Methyl pivalate

c598981

1103

C₆H₁₂O₂

Hexanoic acid

hexa

1104

C₄F₄

tetrafluorcyclobutadiene

c4f4

1105

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1106

CF₂ClCF₂Cl

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

cf2clcf2cl

1107

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1108

CF₂ClCFCl₂

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

cf2clcfcl2

1109

CF₃CCl₃

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

cf3ccl3

1110

C₂F₆

hexafluoroethane

c2f6

1111

IF₇

Iodine heptafluoride

if7

1112

C₆H₄F₂

metadifluorobenzene

mdfb

1113

C₆H₄F₂

orthodifluorobenzene

odfb

1114

C₉H₈

Indene

indene

1115

C₉H₈

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

snt

1116

C₉H₁₂

n-propyl benzene

prbz

1117

C₅H₄N₄

purine

1118

C₈H₇N

Indole

indole

1119

C₆H₅NO₂

Nitrobenzene

c6h5no2

1120

C₆H₅COOH

benzoic acid

benzo

1121

CH₃COC₆H₅

acetophenone

acph

1122

C₃Cl₃N₃

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

c3cl3n3

1123

C₁₀H₁₆

adamantane

1124

C₆N₄

Tetracyanoethylene

tcne

1125

C₆N₄^-

tetracyanoethylene anion

tcne-

1126

C₄F₆

perfluorobutadiene

c4f6

1127

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1128

C₃F₈

perfluoropropane

c3f8

1129

Fe(CO)₅

Iron pentacarbonyl

ipc

1130

Fe(C₅H₅)₂

ferrocene

fecp2

1131

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1132

C₁₂H₈

Acenaphthylene

acenaph

1133

C₁₂H₁₀

biphenyl

1134

C₁₂H₁₀

Heptalene

heptalene

1135

C₆F₆

hexafluorobenzene

c6f6

1136

C₁₄H₁₀

Anthracene

anth

1137

C₁₄H₁₀

Phenanthrene

phenanthrene

1138

C₁₆H₁₀

Pyrene

pyrene

1139

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. 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Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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