CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP3=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 anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom	¹S	K_h
6	He	Helium atom
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li^-	Lithium atom anion	¹S	K_h
11	LiH⁺	lithium hydride cation	²Σ	C_∞v
12	KH	Potassium hydride	¹Σ	C_∞v
13	MgH	magnesium monohydride	²Σ	C_∞v
14	ZnH⁺	Zinc, protonated
15	BeH₂⁺	Beryllium dihydride cation
16	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
17	Al	Aluminum atom	²P	K_h
18	Al^-	Aluminum atom anion	³P	K_h
19	Al⁺	Aluminum atom cation	¹S	K_h
20	BH	Boron monohydride	¹Σ	C_∞v
21	BH	Boron monohydride	³Π	C_∞v
22	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
23	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
24	BH₃⁺	boron trihydride cation	²B₂	C_2v
25	BH₃⁺	boron trihydride cation		C_2v
26	AlH₃	aluminum trihydride	¹A₁^'	D_3h
27	AlH₃^-	aluminum trihydride anion		C_3v
28	BH₄	borohydride	²B₂	C_2v
29	BH₄^-	borohydride anion	¹A₁	T_d
30	C	Carbon atom	³P₀	K_h
31	Si^-	Silicon atom anion	⁴S	K_h
32	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
33	GeH	germylidene	²Π	C_∞v
34	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
35	CH₂^-	methylene anion	²B₁	C_2v
36	GeH₂	germylene	¹A₁	C_2v
37	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
38	CH₄	Methane	¹A₁	T_d
39	CH₄^-	Methane anion	²A₁	T_d
40	SiH₂D₂	silane-d2
41	SiH₄	Silane	¹A₁	T_d
42	GeH₄	Germane	¹A₁	T_d
43	SiH₅⁺	Silane, protonated
44	N	Nitrogen atom	⁴S	K_h
45	P	Phosphorus atom	⁴S	K_h
46	V⁺	Vanadium atom cation	⁵D	K_h
47	As	Arsenic atomic	⁴S	K_h
48	As^-	Arsenic anion	³P	K_h
49	As⁺	Arsenic cation	³P	K_h
50	PH	phosphorus monohydride	³Σ^-	C_∞v
51	NH₂	Amino radical	²B₁	C_2v
52	NH₂⁺	Amino cation	³B₁	C_2v
53	NH₂⁺	Amino cation	¹A₁	C_2v
54	NH₃	Ammonia	¹A₁	C_3v
55	NH₃^-	Ammonia anion	²A₁	C_3v
56	PH₃	Phosphine	¹A₁	C_3v
57	PH₃⁺	Phosphine cation	²A₁	C_3v
58	NH₄	Ammonium radical
59	NH₄⁺	ammonium cation	¹A₁	T_d
60	PH₄	Phosphoranyl radical
61	PH₄⁺	phosphonium cation
62	O	Oxygen atom	³S	K_h
63	S	Sulfur atom	³P	K_h
64	S	Sulfur atom
65	S^-	Sulfur atom anion	²P	K_h
66	S⁺	Sulfur atom cation	⁴S	K_h
67	Se	Selenium atom	³P	K_h
68	Se^-	Selenium atom anion	²P	K_h
69	Se⁺	Selenium atom cation	⁴S	K_h
70	Te	Tellurium atom
71	OH	Hydroxyl radical	²Π	C_∞v
72	OH^-	hydroxide anion	¹Σ	C_∞v
73	OH⁺	hydoxyl cation	³Σ	C_∞v
74	HS^-	mercapto anion	¹Σ	C_∞v
75	HS⁺	sulfur monohydride cation	³Σ	C_∞v
76	CrH	Chromium hydride	⁶Σ	C_∞v
77	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
78	HSe	Selenium monohydride	²Π	C_∞v
79	HSe^-	selenium monohydride anion	¹Σ	C_∞v
80	HSe⁺	selenium monohydride cation	³Σ	C_∞v
81	H₂O	Water	¹A₁	C_2v
82	H₂O^-	water anion	²A₁	C_2v
83	H₂O^-	water anion	²A^'	C_s
84	H₂O⁺	water cation	²B₁	C_2v
85	HDO	Water-d1	¹A₁	C_2v
86	H₂S	Hydrogen sulfide	¹A₁	C_2v
87	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
88	H₂Se	Hydrogen selenide	¹A₁	C_2v
89	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
90	H₃O⁺	hydronium cation	¹A₁	C_3v
91	H₃S⁺	Sulfonium cation	¹A₁	C_3v
92	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
93	F	Fluorine atom	²P	K_h
94	F^-	Fluorine atom anion	¹S	K_h
95	F⁺	Fluorine atom cation	³S	K_h
96	F⁺	Fluorine atom cation	¹D	K_h
97	Cl	Chlorine atom	²P	K_h
98	Cl^-	Chlorine atom anion	¹S	K_h
99	Cl⁺	Chlorine atom cation	³P	K_h
100	Cl⁺	Chlorine atom cation	¹D	K_h
101	Br	Bromine atom	²P	K_h
102	Br^-	Bromine atom anion	¹S	K_h
103	Br⁺	Bromine atom cation	³P	K_h
104	I^-	Iodine atom anion	¹S	K_h
105	I⁺	Iodine atom cation	³P	K_h
106	HCl⁺	hydrogen chloride cation	²Π	C_∞v
107	HBr	hydrogen bromide	¹Σ	C_∞v
108	HBr^-	hydrogen bromide anion	²Σ	C_∞v
109	HBr⁺	hydrogen bromide cation	²Π	C_∞v
110	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
111	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
112	Ne	Neon atom	¹S	K_h
113	Ne	Neon atom
114	Kr	Krypton atom	¹S	K_h
115	Kr⁺	Krypton cation	²P	K_h
116	Xe	Xenon atom	¹S	K_h
117	HeLi⁺	Helium Lithium cation
118	ArH⁺	Argon hydride cation	¹Σ	C_∞v
119	KrH⁺	Protonated Krypton	¹Σ	C_∞v
120	XeH⁺	Xenon, protonated	¹Σ	C_∞v
121	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
122	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
123	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
124	NaK⁺	Sodium Potassium diatomic cation		1
125	BeMg	Beryllium Magnesium	¹Σ	C_∞v
126	LiAl	Lithium Aluminum
127	NaAl	Sodium aluminum	¹Σ	C_∞v
128	BAl	Boron Aluminum	³Σ	C_∞v
129	BGa	Boron Gallium	³Σ	C_∞v
130	AlGa	Aluminum Gallium	³Σ	C_∞v
131	AlGa	Aluminum Gallium	¹Σ	C_∞v
132	HBBH	Diborane(2)	³Σ_G	D_∞h
133	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
134	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
135	B₂H₆	Diborane	¹A_g	D_2h
136	B₂H₆⁺	Diborane cation
137	CaC	Calcium monocarbide
138	BSi	Boron silicide	⁴Σ	C_∞v
139	BSi	Boron silicide	²Σ	C_∞v
140	SiGe	Silicon Germanium
141	C₂H	Ethynyl radical	²Σ	C_∞v
142	C₂H^-	Ethynyl anion	¹Σ	C_∞v
143	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
144	C₂H₂⁺	acetylene cation
145	H₂CC^-	vinylidene anion
146	HCCH^-	acetylene anion
147	HCCH^-	acetylene anion
148	CH₃Li	methyl lithium	¹A₁	C_3v
149	CH₂BH	methyleneborane	¹A₁	C_2v
150	C₂H₃	vinyl	²A^'	C_s
151	C₂H₃^-	vinyl anion	¹A^'	C_s
152	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
153	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
154	C₂H₄⁺	Ethylene cation	²B₃	D₂
155	Si₂H₄	Disilene
156	CH₃BH₂	methylborane	¹A^'	C_s
157	C₂H₅	Ethyl radical	²A^'	C_s
158	C₂H₆	Ethane	¹A_1g	D_3d
159	Si₂H₆	disilane	¹E_u	D_3d
160	LiP	Lithium monophosphide
161	LiP	Lithium monophosphide
162	MgN	Magnesium Nitride
163	MgN	Magnesium Nitride
164	BP	Boron monophosphide	³Π	C_∞v
165	BP	Boron monophosphide	¹Σ	C_∞v
166	GaP	Gallium monophosphide	³Σ	C_∞v
167	GaP	Gallium monophosphide	¹Σ	C_∞v
168	CN	Cyano radical	²Σ	C_∞v
169	SiP	Silicon monophosphide	²Π	C_∞v
170	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
171	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
172	HCN	Hydrogen cyanide	¹Σ	C_∞v
173	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
174	HNC⁺	hydrogen isocyanide cation
175	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
176	LiNH₂	lithium amide
177	HBNH	Boranimine	¹Σ	C_∞v
178	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
179	CH₂NH	Methanimine	¹A^'	C_s
180	CH₂NH⁺	Methanimine cation
181	CHNH₂	aminomethylene
182	CHNH₂⁺	Aminocarbene cation
183	BH₂NH₂	Boranamine
184	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
185	N₂H₄	Hydrazine	¹A	C₂
186	CH₃NH₂	methyl amine	¹A^'	C_s
187	SiH₃NH₂	Silane, amino
188	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
189	BH₃PH₃	borane phosphine
190	BH₃NH₃	borane ammonia	¹A₁	C_3v
191	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
192	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
193	N₂H₇⁺	ammonia ammonium dimer
194	CaO	Calcium monoxide	¹Σ	C_∞v
195	CaS	Calcium sulfide	¹Σ	C_∞v
196	BO	boron monoxide	²Σ	C_∞v
197	CO	Carbon monoxide	¹Σ	C_∞v
198	CO^-	carbon monoxide anion	²Π	C_∞v
199	CO⁺	carbon monoxide cation	²Σ	C_∞v
200	GeO	Germanium monoxide	¹Σ	C_∞v
201	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
202	GeS	Germanium monosulfide	¹Σ	C_∞v
203	SiSe	Silicon Monoselenide
204	SiSe⁺	Silicon Monoselenide cation
205	NO	Nitric oxide	²Π	C_∞v
206	NO^-	nitric oxide anion	³Σ	C_∞v
207	NO⁺	nitric oxide cation	¹Σ	C_∞v
208	PO	Phosphorus monoxide	²Π	C_∞v
209	PS	phosphorus sulfide	²Σ	C_∞v
210	NSe	Nitrogen monoselenide	²Π	C_∞v
211	AsS	Arsenic monosulfide	²Π	C_∞v
212	PSe	Phosphorus monoselenide	²Π	C_∞v
213	AsSe	Arsenic monoselenide	²Π	C_∞v
214	O₂^-	oxygen diatomic anion	²Π	D_∞h
215	SO⁺	sulfur monoxide cation	²Π	C_∞v
216	S₂	Sulfur diatomic	³Σ_g	D_∞h
217	SeO	Selenium monoxide	³Σ	C_∞v
218	LiOH	lithium hydroxide	¹Σ	C_∞v
219	KOH	Potassium hydroxide	¹Σ	C_∞v
220	BeOH	beryllium monohydroxide	²A^'	C_s
221	HBO	Boron hydride oxide	¹Σ	C_∞v
222	COH	Hydroxymethylidyne
223	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
224	HCO^-	formyl anion	¹A^'	C_s
225	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
226	NOH	Hydroxyimidogen	³A^"	C_s
227	NOH⁺	O-protonated nitric oxide	²A^'	C_s
228	HO₂⁺	Hydroperoxy cation	³A^"	C_s
229	HSO⁺	Sulfur Monoxide, S-protonated
230	SOH	Sulfur Hydroxide
231	SOH⁺	Sulfur Monoxide, protonated
232	H₂CO	Formaldehyde	¹A₁	C_2v
233	H₂CO^-	formaldehyde anion	²A^'	C_s
234	H₂CO^-	formaldehyde anion
235	H₂CO⁺	formaldehyde cation	²B₂	C_2v
236	H₂CS	Thioformaldehyde	¹A₁	C_2v
237	H₂CS^-	thioformaldehyde anion
238	H₂CS^-	thioformaldehyde anion
239	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
240	H₂NO	nitroxide	²B₁	C_2v
241	H₂NO	nitroxide	²A^'	C_s
242	H₂O₂	Hydrogen peroxide	¹A	C₂
243	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
244	H₂OO	water oxide
245	HOSH	hydrogen thioperoxide
246	H₂S₂	Disulfane	¹A	C₂
247	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
248	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
249	CH₃O^-	methoxy anion	¹A₁	C_3v
250	CH₃O⁺	Methoxy cation	³A₁	C_3v
251	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
252	NH₂OH	hydroxylamine	¹A^'	C_s
253	NH₂OH⁺	Hydroxylamine cation
254	NH₂SH	Thiohydroxylamine
255	NH₂SH	Thiohydroxylamine
256	NH₃S	sulfidoazane
257	CH₃OH	Methyl alcohol	¹A^'	C_s
258	CH₃SH	Methanethiol	¹A^'	C_s
259	CH₃SH⁺	Methanethiol cation	²A^"	C_s
260	SiH₃OH	silanol
261	NH₂OH₂⁺	protonated hydroxylamine
262	NH₃OH⁺	N-protonated hydroxylamine
263	H₂OH₂O	water dimer	¹A^'	C_s
264	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
265	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
266	LiF	lithium fluoride	¹Σ	C_∞v
267	LiCl	lithium chloride	¹Σ	C_∞v
268	NaF⁺	sodium fluoride cation	²Σ	C_∞v
269	LiBr	Lithium Bromide	¹Σ	C_∞v
270	LiI	Lithium Iodide
271	NaI	Sodium Iodide
272	LiF⁺	lithium fluoride cation	²Π	C_∞v
273	TiCl	Titanium Monochloride	⁴Σ	C_∞v
274	ZnF	Zinc monofluoride	²Σ	C_∞v
275	CaBr	Calcium monobromide
276	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
277	AlBr	Aluminum monobromide
278	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
279	CF	Fluoromethylidyne	²Π	C_∞v
280	SiF	silicon monofluoride	²Π	C_∞v
281	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
282	CBr	Carbon monobromide	²Π	C_∞v
283	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
284	GeCl⁺	Germanium monochloride cation
285	SiBr	Silicon monobromide	²Π	C_∞v
286	SiBr⁺	Silicon monobromide cation
287	NCl	nitrogen monochloride	³Σ	C_∞v
288	AsCl	Arsenic monochloride	³Σ	C_∞v
289	PBr	Phosphorus monobromide
290	FO	Oxygen monofluoride	²Π	C_∞v
291	SCl	sulfur monochloride	²Π	C_∞v
292	SeCl	Selenium monochloride	²Π	C_∞v
293	IO	Iodine monoxide
294	BrCl	Bromine monochloride	¹Σ	C_∞v
295	F₂	Fluorine diatomic	¹Σ_g	D_∞h
296	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
297	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
298	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
299	ClF⁺	clorine monofluoride cation	²Π	C_∞v
300	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
301	BrF	Bromine monofluoride	¹Σ	C_∞v
302	Br₂	Bromine diatomic	¹Σ_g	D_∞h
303	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
304	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
305	HCF	Fluoromethylene	¹A^'	C_s
306	HCF	Fluoromethylene	³A^"	C_s
307	HOCl	hypochlorous acid	¹A^'	C_s
308	HOCl⁺	hypochlorous acid cation
309	F₂H⁺	Fluorine, protonated	¹A^'	C_s
310	ClFH⁺	Chlorine fluoride, F-protonated
311	FClH⁺	Chlorine fluoride, Cl-protonated
312	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
313	CH₂Br	bromomethyl radical
314	CH₂F	fluoromethyl radical	²A	C_s
315	CH₂F⁺	fluoromethyl cation
316	CH₂Cl⁺	chloromethyl cation
317	CH₂Cl	chloromethyl radical	²A^'	C_s
318	CH₂Cl	chloromethyl radical	²B₁	C_2v
319	NH₂Cl	chloramine	¹A^'	C_s
320	CH₃F⁺	methyl fluoride cation
321	CH₃F	Methyl fluoride	¹A₁	C_3v
322	CH₃Cl	Methyl chloride	¹A₁	C_3v
323	SiH₃Cl	chlorosilane	¹A₁	C₁
324	CH₃Br	methyl bromide	¹A₁	C_3v
325	SiH₃Br	bromosilane	¹A₁	C_3v
326	CH₃ClH⁺	methyl chloride, protonated
327	NH₄Cl	Ammonium chloride
328	LiNe⁺	Lithium Neon cation
329	Ar₂	Argon diatomic	¹S_g	D_∞h
330	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
331	C₃	carbon trimer	¹Σ_g	D_∞h
332	C₃	carbon trimer	¹A₁	C_2v
333	C₃H₄	cyclopropene	¹A₁	C_2v
334	CH₃CCH	propyne	¹A^'	C_3v
335	CH₂CHCH₃	Propene	¹A^'	C_s
336	C₃H₇	n-Propyl radical	²A^"	C₁
337	C₃H₇⁺	cyclopropane, protonated
338	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
339	C₃H₈	Propane	¹A₁	C_2v
340	Si₃H₈	trisilane
341	LiCN	lithium cyanide	¹Σ	C*V LiCN
342	KCN	Potassium cyanide	¹Σ	C_∞v
343	KCN	Potassium cyanide	¹Σ	C_∞v
344	KCN	Potassium cyanide	¹A^'	C_s
345	ZnCN	Zinc monocyanide	²Σ	C_∞v
346	ZnNC	Zinc isocyanide	²Σ	C_∞v
347	N₃	azide radical	²Π_g	D_∞h
348	N₃⁺	azide cation	³Σ_g	D_∞h
349	N₃⁺	azide cation	³Σ	C_∞v
350	HN₃⁺	Hydrazoic acid cation
351	HNCNH	diiminomethane	¹A	C₂
352	HNNNH⁺	1,2-Triazadienium
353	NH₂NN⁺	hydrazoic acid, protonated
354	CH₃CN	Acetonitrile	¹A₁	C_3v
355	CH₃CN^-	acetonitrile anion	²E	C_3v
356	CHNCH₂	2H-Azirine
357	CHNHCH	1H-Azirine
358	H₂CCNH	Ethenimine
359	H₂CNCH	methyleneaminomethylene
360	HCCNH₂	Ethynamine
361	HCNCH₂⁺	2H-Azirine cation
362	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
363	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
364	NH₂CNH⁺	cyanamide, cn protonated
365	NH₃CN⁺	cyanamide, amine protonated
366	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
367	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
368	CH₃CH₂NH₂	Ethylamine
369	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
370	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
371	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
372	Li₂O	dilithium oxide	¹Σ_g	D_∞h
373	Na₂O	disodium monoxide	¹Σ_g	Linear
374	Na₂O	disodium monoxide	¹A₁	C_2v
375	Na₂S	Sodium sulfide
376	Na₂S	Sodium sulfide
377	NaO₂	Sodium superoxide
378	NCO	isocyanato radical	²Π	C_∞v
379	N₂O	Nitrous oxide	¹Σ	C_∞v
380	N₂O^-	Nitrous oxide anion	²A^'	C_s
381	OCS	Carbonyl sulfide	¹Σ	C_∞v
382	CS₂	Carbon disulfide	¹Σ_g	D_∞h
383	OCSe	Carbonyl selenide	¹Σ	C_∞v
384	SCSe	Carbon sulfide selenide
385	NO₂	Nitrogen dioxide	²A₁	C_2v
386	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
387	NSO	sulfinyl amidogen
388	SNO	Nitrogen oxide sulfide
389	O₃	Ozone	¹A₁	C_s
390	S₃	Sulfur trimer	¹A₁	C_2v
391	S₃	Sulfur trimer
392	SeO₂	Selenium dioxide	¹A₁	C_2v
393	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
394	HCCO	ketenyl radical	²Π	C_∞v
395	HCCO	ketenyl radical	²A^"	C_s
396	HNCS	Isothiocyanic acid
397	HNCS	Isothiocyanic acid
398	HSCN	thiocyanic acid	¹A^'	C_s
399	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
400	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
401	HOCO	Hydrocarboxyl radical	¹A^'	cis
402	HOCO	Hydrocarboxyl radical	¹A^'	trans
403	O₃H⁺	protonated ozone	¹A^'	C_s
404	O₃H⁺	protonated ozone
405	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
406	C₂H₂O	Oxirene	¹A₁	C_2v
407	CH₂CO	Ketene	¹A₁	C_2v
408	CH₂CS	Thioketene
409	Be(OH)₂	Beryllium hydroxide
410	Be(OH)₂	Beryllium hydroxide
411	Be(OH)₂	Beryllium hydroxide
412	H₂COO	Dioxymethyl radical	²A^'	C_s
413	H₂COO⁺	dioxymethyl cation	²A^'	C_s
414	HCOOH	Formic acid	¹A^'	C_s
415	HCOOH	Formic acid
416	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
417	BH₃CO	Borane carbonyl	¹A₁	C_3v
418	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
419	CH₂COH⁺	ketene, protonated
420	CH₂NOH	formaldoxime	¹A^'	C_s
421	CH₃NO	nitrosomethane	¹A^'	C_s
422	CNOH₃	1,2-oxaziridine	¹A	C₁
423	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
424	CHSNH₂	thioformamide
425	NHCHSH	Methanimidothioic acid
426	C₂H₄O	Ethylene oxide	¹A₁	C_2v
427	C₂H₄O⁺	ethylene oxide cation
428	CH₃CHO	Acetaldehyde	¹A^'	C_s
429	CH₃CHO⁺	acetaldehyde cation
430	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
431	C₂H₄S	Thiirane	¹A₁	C_2v
432	CH₂CHSH	Ethenethiol
433	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
434	NH₂CHOH⁺	Formamide, O-protonated
435	CH₃SSH	Hydrogen methyl disulfide
436	HSCH₂SH	Methanedithiol
437	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
438	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
439	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
440	NH₂CH₂OH	aminomethanol
441	CH₃CH₂SH	ethanethiol	¹A^'	C_s
442	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
443	CH₃SCH₃⁺	dimethyl sulfide cation
444	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
445	CNF	iso cyanogen fluoride	¹Σ	C_∞v
446	BrCN	Cyanogen bromide	¹Σ	C_∞v
447	ICN	Cyanogen iodide	¹Σ	C_∞v
448	CaBr₂	Calcium dibromide
449	BF₂	Boron difluoride radical	²A₁	C_2v
450	FNS	Thionitrosyl fluoride	¹A^'	C_s
451	FSN	Thiazyl fluoride	¹A^'	C_s
452	OPCl	Phosphorus oxychloride
453	INO	Nitrosyl iodide	¹A^'	C_s
454	CF₂	Difluoromethylene	¹A₁	D_∞h
455	CFCl	chlorofluoromethylene	¹A^'	C_s
456	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
457	CBr₂	dibromomethylene	¹A₁	C_2v
458	CBr₂	dibromomethylene	³B₁	C_2v
459	OClO^-	Chlorine dioxide anion	¹A^'	C_s
460	ClSO	Sulfur chloride oxide	²A^"	C_s
461	BrOO	Bromine dioxide
462	OBrO	Bromine dioxide radical	²B₁	C_2v
463	PF₂	Phosphorus difluoride
464	FClO	chlorosyl fluoride	¹A^'	C_s
465	ClOF	Chlorine hypofluorite	¹A^'	C_s
466	SF₂	sulfur difluoride	¹A₁	C_2v
467	SFCl	Sulfur chloride fluoride
468	HCCBr	bromoacetylene	¹Σ	C_∞v
469	CHCl₂	dichloromethyl radical	²B₁	C_2v
470	CHCl₂	dichloromethyl radical	²A^'	C_s
471	CHF₂⁺	difluoromethyl cation
472	CHFCl	Chlorofluoromethyl radical
473	CHFCl⁺	Chlorofluoromethyl cation
474	CHCl₂⁺	dichloromethyl cation
475	CHBr₂	dibromomethyl radical
476	NHF₂	difluoramine
477	NHCl₂	dichloroamine
478	SiH₂F₂	difluorosilane
479	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
480	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
481	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
482	CH₂FI	fluoroiodomethane
483	CH₂I₂	Diiodomethane
484	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
485	C₂H₃I	Vinyl iodide
486	CH₂FOH	fluoromethanol
487	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
488	CHClCH₃	1-chloroethyl radical	²A	C₁
489	C₂H₅I	Ethyl iodide
490	XeF₂	Xenon difluoride
491	C₄	Carbon tetramer	³Σ_g	D_∞h
492	C₄	Carbon tetramer
493	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
494	C₄H₄	Tetrahedrane
495	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
496	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
497	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
498	C₂N₂	Cyanogen	¹Σ_g	D_∞h
499	As₄	Arsenic tetramer	¹A₁	T_d
500	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Li^-

Lithium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

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

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

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

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Si^-

Silicon atom anion

⁴S

K_h

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂^-

methylene anion

²B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

SiH₂D₂

silane-d2

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

SiH₅⁺

Silane, protonated

Nitrogen atom

⁴S

K_h

Phosphorus atom

⁴S

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

As⁺

Arsenic cation

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

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

PH₃

Phosphine

¹A₁

C_3v

PH₃⁺

Phosphine cation

²A₁

C_3v

NH₄

Ammonium radical

NH₄⁺

ammonium cation

¹A₁

T_d

PH₄

Phosphoranyl radical

PH₄⁺

phosphonium cation

Oxygen atom

³S

K_h

Sulfur atom

³P

K_h

Sulfur atom

S^-

Sulfur atom anion

²P

K_h

S⁺

Sulfur atom cation

⁴S

K_h

Selenium atom

³P

K_h

Se^-

Selenium atom anion

²P

K_h

Se⁺

Selenium atom cation

⁴S

K_h

Tellurium atom

Hydroxyl radical

²Π

C_∞v

OH^-

hydroxide anion

¹Σ

C_∞v

OH⁺

hydoxyl cation

³Σ

C_∞v

HS^-

mercapto anion

¹Σ

C_∞v

HS⁺

sulfur monohydride cation

³Σ

C_∞v

CrH

Chromium hydride

⁶Σ

C_∞v

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

HSe

Selenium monohydride

²Π

C_∞v

HSe^-

selenium monohydride anion

¹Σ

C_∞v

HSe⁺

selenium monohydride cation

³Σ

C_∞v

H₂O

Water

¹A₁

C_2v

H₂O^-

water anion

²A₁

C_2v

H₂O^-

water anion

²A^'

C_s

H₂O⁺

water cation

²B₁

C_2v

HDO

Water-d1

¹A₁

C_2v

H₂S

Hydrogen sulfide

¹A₁

C_2v

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

H₂Se

Hydrogen selenide

¹A₁

C_2v

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

H₃O⁺

hydronium cation

¹A₁

C_3v

H₃S⁺

Sulfonium cation

¹A₁

C_3v

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

Fluorine atom

²P

K_h

F^-

Fluorine atom anion

¹S

K_h

F⁺

Fluorine atom cation

³S

K_h

F⁺

Fluorine atom cation

¹D

K_h

Chlorine atom

²P

K_h

Cl^-

Chlorine atom anion

¹S

K_h

Cl⁺

Chlorine atom cation

³P

K_h

100

Cl⁺

Chlorine atom cation

¹D

K_h

101

Bromine atom

²P

K_h

102

Br^-

Bromine atom anion

¹S

K_h

103

Br⁺

Bromine atom cation

³P

K_h

104

I^-

Iodine atom anion

¹S

K_h

105

I⁺

Iodine atom cation

³P

K_h

106

HCl⁺

hydrogen chloride cation

²Π

C_∞v

107

HBr

hydrogen bromide

¹Σ

C_∞v

108

HBr^-

hydrogen bromide anion

²Σ

C_∞v

109

HBr⁺

hydrogen bromide cation

²Π

C_∞v

110

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

111

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

112

Neon atom

¹S

K_h

113

Neon atom

114

Krypton atom

¹S

K_h

115

Kr⁺

Krypton cation

²P

K_h

116

Xenon atom

¹S

K_h

117

HeLi⁺

Helium Lithium cation

118

ArH⁺

Argon hydride cation

¹Σ

C_∞v

119

KrH⁺

Protonated Krypton

¹Σ

C_∞v

120

XeH⁺

Xenon, protonated

¹Σ

C_∞v

121

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

122

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

123

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

124

NaK⁺

Sodium Potassium diatomic cation

125

BeMg

Beryllium Magnesium

¹Σ

C_∞v

126

LiAl

Lithium Aluminum

127

NaAl

Sodium aluminum

¹Σ

C_∞v

128

BAl

Boron Aluminum

³Σ

C_∞v

129

BGa

Boron Gallium

³Σ

C_∞v

130

AlGa

Aluminum Gallium

³Σ

C_∞v

131

AlGa

Aluminum Gallium

¹Σ

C_∞v

132

HBBH

Diborane(2)

³Σ_G

D_∞h

133

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

134

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

135

B₂H₆

Diborane

¹A_g

D_2h

136

B₂H₆⁺

Diborane cation

137

CaC

Calcium monocarbide

138

BSi

Boron silicide

⁴Σ

C_∞v

139

BSi

Boron silicide

²Σ

C_∞v

140

SiGe

Silicon Germanium

141

C₂H

Ethynyl radical

²Σ

C_∞v

142

C₂H^-

Ethynyl anion

¹Σ

C_∞v

143

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

144

C₂H₂⁺

acetylene cation

145

H₂CC^-

vinylidene anion

146

HCCH^-

acetylene anion

147

HCCH^-

acetylene anion

148

CH₃Li

methyl lithium

¹A₁

C_3v

149

CH₂BH

methyleneborane

¹A₁

C_2v

150

C₂H₃

vinyl

²A^'

C_s

151

C₂H₃^-

vinyl anion

¹A^'

C_s

152

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

153

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

154

C₂H₄⁺

Ethylene cation

²B₃

D₂

155

Si₂H₄

Disilene

156

CH₃BH₂

methylborane

¹A^'

C_s

157

C₂H₅

Ethyl radical

²A^'

C_s

158

C₂H₆

Ethane

¹A_1g

D_3d

159

Si₂H₆

disilane

¹E_u

D_3d

160

LiP

Lithium monophosphide

161

LiP

Lithium monophosphide

162

MgN

Magnesium Nitride

163

MgN

Magnesium Nitride

164

Boron monophosphide

³Π

C_∞v

165

Boron monophosphide

¹Σ

C_∞v

166

GaP

Gallium monophosphide

³Σ

C_∞v

167

GaP

Gallium monophosphide

¹Σ

C_∞v

168

Cyano radical

²Σ

C_∞v

169

SiP

Silicon monophosphide

²Π

C_∞v

170

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

171

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

172

HCN

Hydrogen cyanide

¹Σ

C_∞v

173

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

174

HNC⁺

hydrogen isocyanide cation

175

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

176

LiNH₂

lithium amide

177

HBNH

Boranimine

¹Σ

C_∞v

178

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

179

CH₂NH

Methanimine

¹A^'

C_s

180

CH₂NH⁺

Methanimine cation

181

CHNH₂

aminomethylene

182

CHNH₂⁺

Aminocarbene cation

183

BH₂NH₂

Boranamine

184

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

185

N₂H₄

Hydrazine

¹A

C₂

186

CH₃NH₂

methyl amine

¹A^'

C_s

187

SiH₃NH₂

Silane, amino

188

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

189

BH₃PH₃

borane phosphine

190

BH₃NH₃

borane ammonia

¹A₁

C_3v

191

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

192

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

193

N₂H₇⁺

ammonia ammonium dimer

194

CaO

Calcium monoxide

¹Σ

C_∞v

195

CaS

Calcium sulfide

¹Σ

C_∞v

196

boron monoxide

²Σ

C_∞v

197

Carbon monoxide

¹Σ

C_∞v

198

CO^-

carbon monoxide anion

²Π

C_∞v

199

CO⁺

carbon monoxide cation

²Σ

C_∞v

200

GeO

Germanium monoxide

¹Σ

C_∞v

201

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

202

GeS

Germanium monosulfide

¹Σ

C_∞v

203

SiSe

Silicon Monoselenide

204

SiSe⁺

Silicon Monoselenide cation

205

Nitric oxide

²Π

C_∞v

206

NO^-

nitric oxide anion

³Σ

C_∞v

207

NO⁺

nitric oxide cation

¹Σ

C_∞v

208

Phosphorus monoxide

²Π

C_∞v

209

phosphorus sulfide

²Σ

C_∞v

210

NSe

Nitrogen monoselenide

²Π

C_∞v

211

AsS

Arsenic monosulfide

²Π

C_∞v

212

PSe

Phosphorus monoselenide

²Π

C_∞v

213

AsSe

Arsenic monoselenide

²Π

C_∞v

214

O₂^-

oxygen diatomic anion

²Π

D_∞h

215

SO⁺

sulfur monoxide cation

²Π

C_∞v

216

S₂

Sulfur diatomic

³Σ_g

D_∞h

217

SeO

Selenium monoxide

³Σ

C_∞v

218

LiOH

lithium hydroxide

¹Σ

C_∞v

219

KOH

Potassium hydroxide

¹Σ

C_∞v

220

BeOH

beryllium monohydroxide

²A^'

C_s

221

HBO

Boron hydride oxide

¹Σ

C_∞v

222

COH

Hydroxymethylidyne

223

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

224

HCO^-

formyl anion

¹A^'

C_s

225

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

226

NOH

Hydroxyimidogen

³A^"

C_s

227

NOH⁺

O-protonated nitric oxide

²A^'

C_s

228

HO₂⁺

Hydroperoxy cation

³A^"

C_s

229

HSO⁺

Sulfur Monoxide, S-protonated

230

SOH

Sulfur Hydroxide

231

SOH⁺

Sulfur Monoxide, protonated

232

H₂CO

Formaldehyde

¹A₁

C_2v

233

H₂CO^-

formaldehyde anion

²A^'

C_s

234

H₂CO^-

formaldehyde anion

235

H₂CO⁺

formaldehyde cation

²B₂

C_2v

236

H₂CS

Thioformaldehyde

¹A₁

C_2v

237

H₂CS^-

thioformaldehyde anion

238

H₂CS^-

thioformaldehyde anion

239

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

240

H₂NO

nitroxide

²B₁

C_2v

241

H₂NO

nitroxide

²A^'

C_s

242

H₂O₂

Hydrogen peroxide

¹A

C₂

243

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

244

H₂OO

water oxide

245

HOSH

hydrogen thioperoxide

246

H₂S₂

Disulfane

¹A

C₂

247

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

248

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

249

CH₃O^-

methoxy anion

¹A₁

C_3v

250

CH₃O⁺

Methoxy cation

³A₁

C_3v

251

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

252

NH₂OH

hydroxylamine

¹A^'

C_s

253

NH₂OH⁺

Hydroxylamine cation

254

NH₂SH

Thiohydroxylamine

255

NH₂SH

Thiohydroxylamine

256

NH₃S

sulfidoazane

257

CH₃OH

Methyl alcohol

¹A^'

C_s

258

CH₃SH

Methanethiol

¹A^'

C_s

259

CH₃SH⁺

Methanethiol cation

²A^"

C_s

260

SiH₃OH

silanol

261

NH₂OH₂⁺

protonated hydroxylamine

262

NH₃OH⁺

N-protonated hydroxylamine

263

H₂OH₂O

water dimer

¹A^'

C_s

264

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

265

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

266

LiF

lithium fluoride

¹Σ

C_∞v

267

LiCl

lithium chloride

¹Σ

C_∞v

268

NaF⁺

sodium fluoride cation

²Σ

C_∞v

269

LiBr

Lithium Bromide

¹Σ

C_∞v

270

LiI

Lithium Iodide

271

NaI

Sodium Iodide

272

LiF⁺

lithium fluoride cation

²Π

C_∞v

273

TiCl

Titanium Monochloride

⁴Σ

C_∞v

274

ZnF

Zinc monofluoride

²Σ

C_∞v

275

CaBr

Calcium monobromide

276

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

277

AlBr

Aluminum monobromide

278

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

279

Fluoromethylidyne

²Π

C_∞v

280

SiF

silicon monofluoride

²Π

C_∞v

281

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

282

CBr

Carbon monobromide

²Π

C_∞v

283

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

284

GeCl⁺

Germanium monochloride cation

285

SiBr

Silicon monobromide

²Π

C_∞v

286

SiBr⁺

Silicon monobromide cation

287

NCl

nitrogen monochloride

³Σ

C_∞v

288

AsCl

Arsenic monochloride

³Σ

C_∞v

289

PBr

Phosphorus monobromide

290

Oxygen monofluoride

²Π

C_∞v

291

SCl

sulfur monochloride

²Π

C_∞v

292

SeCl

Selenium monochloride

²Π

C_∞v

293

Iodine monoxide

294

BrCl

Bromine monochloride

¹Σ

C_∞v

295

F₂

Fluorine diatomic

¹Σ_g

D_∞h

296

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

297

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

298

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

299

ClF⁺

clorine monofluoride cation

²Π

C_∞v

300

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

301

BrF

Bromine monofluoride

¹Σ

C_∞v

302

Br₂

Bromine diatomic

¹Σ_g

D_∞h

303

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

304

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

305

HCF

Fluoromethylene

¹A^'

C_s

306

HCF

Fluoromethylene

³A^"

C_s

307

HOCl

hypochlorous acid

¹A^'

C_s

308

HOCl⁺

hypochlorous acid cation

309

F₂H⁺

Fluorine, protonated

¹A^'

C_s

310

ClFH⁺

Chlorine fluoride, F-protonated

311

FClH⁺

Chlorine fluoride, Cl-protonated

312

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

313

CH₂Br

bromomethyl radical

314

CH₂F

fluoromethyl radical

²A

C_s

315

CH₂F⁺

fluoromethyl cation

316

CH₂Cl⁺

chloromethyl cation

317

CH₂Cl

chloromethyl radical

²A^'

C_s

318

CH₂Cl

chloromethyl radical

²B₁

C_2v

319

NH₂Cl

chloramine

¹A^'

C_s

320

CH₃F⁺

methyl fluoride cation

321

CH₃F

Methyl fluoride

¹A₁

C_3v

322

CH₃Cl

Methyl chloride

¹A₁

C_3v

323

SiH₃Cl

chlorosilane

¹A₁

C₁

324

CH₃Br

methyl bromide

¹A₁

C_3v

325

SiH₃Br

bromosilane

¹A₁

C_3v

326

CH₃ClH⁺

methyl chloride, protonated

327

NH₄Cl

Ammonium chloride

328

LiNe⁺

Lithium Neon cation

329

Ar₂

Argon diatomic

¹S_g

D_∞h

330

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

331

C₃

carbon trimer

¹Σ_g

D_∞h

332

C₃

carbon trimer

¹A₁

C_2v

333

C₃H₄

cyclopropene

¹A₁

C_2v

334

CH₃CCH

propyne

¹A^'

C_3v

335

CH₂CHCH₃

Propene

¹A^'

C_s

336

C₃H₇

n-Propyl radical

²A^"

C₁

337

C₃H₇⁺

cyclopropane, protonated

338

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

339

C₃H₈

Propane

¹A₁

C_2v

340

Si₃H₈

trisilane

341

LiCN

lithium cyanide

¹Σ

C*V LiCN

342

KCN

Potassium cyanide

¹Σ

C_∞v

343

KCN

Potassium cyanide

¹Σ

C_∞v

344

KCN

Potassium cyanide

¹A^'

C_s

345

ZnCN

Zinc monocyanide

²Σ

C_∞v

346

ZnNC

Zinc isocyanide

²Σ

C_∞v

347

N₃

azide radical

²Π_g

D_∞h

348

N₃⁺

azide cation

³Σ_g

D_∞h

349

N₃⁺

azide cation

³Σ

C_∞v

350

HN₃⁺

Hydrazoic acid cation

351

HNCNH

diiminomethane

¹A

C₂

352

HNNNH⁺

1,2-Triazadienium

353

NH₂NN⁺

hydrazoic acid, protonated

354

CH₃CN

Acetonitrile

¹A₁

C_3v

355

CH₃CN^-

acetonitrile anion

²E

C_3v

356

CHNCH₂

2H-Azirine

357

CHNHCH

1H-Azirine

358

H₂CCNH

Ethenimine

359

H₂CNCH

methyleneaminomethylene

360

HCCNH₂

Ethynamine

361

HCNCH₂⁺

2H-Azirine cation

362

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

363

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

364

NH₂CNH⁺

cyanamide, cn protonated

365

NH₃CN⁺

cyanamide, amine protonated

366

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

367

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

368

CH₃CH₂NH₂

Ethylamine

369

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

370

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

371

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

372

Li₂O

dilithium oxide

¹Σ_g

D_∞h

373

Na₂O

disodium monoxide

¹Σ_g

Linear

374

Na₂O

disodium monoxide

¹A₁

C_2v

375

Na₂S

Sodium sulfide

376

Na₂S

Sodium sulfide

377

NaO₂

Sodium superoxide

378

NCO

isocyanato radical

²Π

C_∞v

379

N₂O

Nitrous oxide

¹Σ

C_∞v

380

N₂O^-

Nitrous oxide anion

²A^'

C_s

381

OCS

Carbonyl sulfide

¹Σ

C_∞v

382

CS₂

Carbon disulfide

¹Σ_g

D_∞h

383

OCSe

Carbonyl selenide

¹Σ

C_∞v

384

SCSe

Carbon sulfide selenide

385

NO₂

Nitrogen dioxide

²A₁

C_2v

386

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

387

NSO

sulfinyl amidogen

388

SNO

Nitrogen oxide sulfide

389

O₃

Ozone

¹A₁

C_s

390

S₃

Sulfur trimer

¹A₁

C_2v

391

S₃

Sulfur trimer

392

SeO₂

Selenium dioxide

¹A₁

C_2v

393

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

394

HCCO

ketenyl radical

²Π

C_∞v

395

HCCO

ketenyl radical

²A^"

C_s

396

HNCS

Isothiocyanic acid

397

HNCS

Isothiocyanic acid

398

HSCN

thiocyanic acid

¹A^'

C_s

399

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

400

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

401

HOCO

Hydrocarboxyl radical

¹A^'

cis

402

HOCO

Hydrocarboxyl radical

¹A^'

trans

403

O₃H⁺

protonated ozone

¹A^'

C_s

404

O₃H⁺

protonated ozone

405

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

406

C₂H₂O

Oxirene

¹A₁

C_2v

407

CH₂CO

Ketene

¹A₁

C_2v

408

CH₂CS

Thioketene

409

Be(OH)₂

Beryllium hydroxide

410

Be(OH)₂

Beryllium hydroxide

411

Be(OH)₂

Beryllium hydroxide

412

H₂COO

Dioxymethyl radical

²A^'

C_s

413

H₂COO⁺

dioxymethyl cation

²A^'

C_s

414

HCOOH

Formic acid

¹A^'

C_s

415

HCOOH

Formic acid

416

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

417

BH₃CO

Borane carbonyl

¹A₁

C_3v

418

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

419

CH₂COH⁺

ketene, protonated

420

CH₂NOH

formaldoxime

¹A^'

C_s

421

CH₃NO

nitrosomethane

¹A^'

C_s

422

CNOH₃

1,2-oxaziridine

¹A

C₁

423

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

424

CHSNH₂

thioformamide

425

NHCHSH

Methanimidothioic acid

426

C₂H₄O

Ethylene oxide

¹A₁

C_2v

427

C₂H₄O⁺

ethylene oxide cation

428

CH₃CHO

Acetaldehyde

¹A^'

C_s

429

CH₃CHO⁺

acetaldehyde cation

430

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

431

C₂H₄S

Thiirane

¹A₁

C_2v

432

CH₂CHSH

Ethenethiol

433

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

434

NH₂CHOH⁺

Formamide, O-protonated

435

CH₃SSH

Hydrogen methyl disulfide

436

HSCH₂SH

Methanedithiol

437

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

438

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

439

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

440

NH₂CH₂OH

aminomethanol

441

CH₃CH₂SH

ethanethiol

¹A^'

C_s

442

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

443

CH₃SCH₃⁺

dimethyl sulfide cation

444

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

445

CNF

iso cyanogen fluoride

¹Σ

C_∞v

446

BrCN

Cyanogen bromide

¹Σ

C_∞v

447

ICN

Cyanogen iodide

¹Σ

C_∞v

448

CaBr₂

Calcium dibromide

449

BF₂

Boron difluoride radical

²A₁

C_2v

450

FNS

Thionitrosyl fluoride

¹A^'

C_s

451

FSN

Thiazyl fluoride

¹A^'

C_s

452

OPCl

Phosphorus oxychloride

453

INO

Nitrosyl iodide

¹A^'

C_s

454

CF₂

Difluoromethylene

¹A₁

D_∞h

455

CFCl

chlorofluoromethylene

¹A^'

C_s

456

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

457

CBr₂

dibromomethylene

¹A₁

C_2v

458

CBr₂

dibromomethylene

³B₁

C_2v

459

OClO^-

Chlorine dioxide anion

¹A^'

C_s

460

ClSO

Sulfur chloride oxide

²A^"

C_s

461

BrOO

Bromine dioxide

462

OBrO

Bromine dioxide radical

²B₁

C_2v

463

PF₂

Phosphorus difluoride

464

FClO

chlorosyl fluoride

¹A^'

C_s

465

ClOF

Chlorine hypofluorite

¹A^'

C_s

466

SF₂

sulfur difluoride

¹A₁

C_2v

467

SFCl

Sulfur chloride fluoride

468

HCCBr

bromoacetylene

¹Σ

C_∞v

469

CHCl₂

dichloromethyl radical

²B₁

C_2v

470

CHCl₂

dichloromethyl radical

²A^'

C_s

471

CHF₂⁺

difluoromethyl cation

472

CHFCl

Chlorofluoromethyl radical

473

CHFCl⁺

Chlorofluoromethyl cation

474

CHCl₂⁺

dichloromethyl cation

475

CHBr₂

dibromomethyl radical

476

NHF₂

difluoramine

477

NHCl₂

dichloroamine

478

SiH₂F₂

difluorosilane

479

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

480

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

481

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

482

CH₂FI

fluoroiodomethane

483

CH₂I₂

Diiodomethane

484

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

485

C₂H₃I

Vinyl iodide

486

CH₂FOH

fluoromethanol

487

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

488

CHClCH₃

1-chloroethyl radical

²A

C₁

489

C₂H₅I

Ethyl iodide

490

XeF₂

Xenon difluoride

491

C₄

Carbon tetramer

³Σ_g

D_∞h

492

C₄

Carbon tetramer

493

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

494

C₄H₄

Tetrahedrane

495

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

496

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

497

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

498

C₂N₂

Cyanogen

¹Σ_g

D_∞h

499

As₄

Arsenic tetramer

¹A₁

T_d

500

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

501

H₂CNCN

cyanamide, methylene

502

HNCCNH

Ethenediimine

503

CH₃N₃

methyl azide

¹A^'

C_s

504

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

505

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

506

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

507

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

508

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

509

H₂NCHCHNH₂

diaminoethylene

510

CH₇N₃

triaminomethane

511

C₄H₈

cyclobutane

¹A₁

D_2d

512

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

513

N(SiH₃)₃

trisilylamine

514

(CH₃)₃NH⁺

protonated trimethyl amine

515

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

516

C₃O

Tricarbon monoxide

¹Σ

C_∞v

517

ONNO

NO dimer

¹A_g

trans C2H

518

ONNO

NO dimer

¹A₁

cis C2V

519

S₂N₂

Disulfur dinitride

¹A_G

D_2h

520

CS₃^--

Carbonotrithioate

521

NO₃^-

nitrate anion

¹A₁^'

D_3h

522

SO₃

Sulfur trioxide

¹A₁^'

D_3h

523

S₄

Sulfur tetramer

524

S₄

Sulfur tetramer

525

S₄

Sulfur tetramer

526

NH₂NO₂

nitramide

¹A^'

C_s

527

C₃H₂O

Propadienal

528

C₃H₂O

Propadienal

529

CH₃NCO

methylisocyante

530

HOCH₂CN

cyanomethanol

531

CH₃NO₂

Methane, nitro-

¹A^'

C_s

532

H₃AlO₃

Aluminum hydroxide

533

NH₂CONH₂

Urea

¹A₁

C_2v

534

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

535

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

536

CH₂C(OH)NH₂

1-amino vinyl alchohol

537

CH₃C(OH)=NH

Ethaninidic acid

538

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

539

HCONHCH₃

N-methylformamide

¹A^'

CS cis

540

HCONHCH₃

N-methylformamide

¹A^'

CS trans

541

CH₃CSNH₂

Ethanethioamide

542

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

543

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

544

C₃H₅OH

Cyclopropanol

¹A

C₁

545

C₃H₆O

Acetone enol

¹A^'

C_s

546

CH₃CH₂CHO

Propanal

¹A^'

C_s

547

Li₂F₂

Lithium fluoride dimer

548

FNO₂

Nitryl fluoride

¹A₁

C_2v

549

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

550

ClONO

chlorine nitrite

¹A^'

CS cis

551

CF₂O⁺

Carbonic difluoride cation

552

BF₃⁺

boron trifluoride cation

553

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

554

CF₂Cl

difluorochloromethyl radical

555

SiF₃

Silicon trifluoride radical

²A₁

C_3v

556

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

557

CFCl₂

dichlorofluoromethyl radical

558

CBr₃

tribromomethyl radical

559

ClO₂F

Chloryl fluoride

¹A^'

C_s

560

ClOOCl

Dichlorine dioxide

¹A

C₂

561

SSCl₂

Thiothionyl chloride

562

NCl₃

nitrogen trichloride

¹A₁

C_3v

563

AsCl₃

Arsenous trichloride

¹A₁

C_3v

564

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

565

NI₃

Nitrogen triiodide

566

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

567

ClF₃

Chlorine trifluoride

¹A₁

C_2v

568

HClO₃

Chloric Acid

¹A^'

C_s

569

HClO₃

Chloric Acid

¹A

C₁

570

SiHF₃

trifluorosilane

571

CHFClBr

fluorochlorobromomethane

¹A

C₁

572

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

573

CHBr₂F

dibromofluoromethane

574

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

575

AsF₃H⁺

Arsenic trifluoride, protonated

576

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

577

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

578

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

579

CHBrCHBr

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

580

CHBrCHBr

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

581

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

582

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

583

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

584

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

585

CH₂CHCH₂F

Allyl Fluoride

586

CH₃CHCHF

trans-1-Fluoro-1-propene

587

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

588

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

589

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

590

CH₂FCH₂CH₃

1-Fluoropropane

591

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

592

B₅H₉

pentaborane9

593

C₅H₄

pentatetraene

594

C₅H₆

Propellane

¹A₁

D_3h

595

C₅H₈

Bicyclo[1.1.1]pentane

596

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

597

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

598

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

599

C₄H₅N

Pyrrole

¹A₁

C_2v

600

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

601

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

602

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

603

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

604

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

605

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

606

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

607

CHOOCHO

diformyl ether

608

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

609

C₄H₄Se

selenophene

610

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

611

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

612

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

613

CH₂CHSCHCH₂

Divinyl sulfide

614

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

615

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

616

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

617

C₄H₁₀O

Methyl propyl ether

¹A

C₁

618

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

619

C₄H₉SH

1-Butanethiol

620

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

621

CBrCl₂F

bromodichlorofluoromethane

622

CBr₂ClF

dibromochlorofluoromethane

623

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

624

CFBr₃

fluorotribromomethane

¹A₁

C_3v

625

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

626

SiBr₄

Silicon tetrabromide

¹A₁

T_d

627

CI₄

tetraiodomethane

628

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

629

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

630

SeF₄

Selenium tetrafluoride

631

CH₂ClCCCl

1,3-dichloropropyne

632

CHCl₂CCH

3,3-dichloropropyne

633

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

634

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

635

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

636

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

637

XeF₄

Xenon tetrafluoride

638

C₂H₂N₂O

Furazan

639

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

640

C₆H₆

Prismane

641

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

642

C₆H₆

Benzvalene

¹A₁

C_2v

643

C₆H₆

Dewar Benzene

644

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

645

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

646

C₆H₁₀

3-Hexyne

¹A₁

C_2v

647

N₃P₃

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

648

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

649

C₃H₂O₃

vinylene carbonate

650

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

651

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

652

C₅H₆O

2H-Pyran

653

C₅H₆O

Pentadienal

654

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

655

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

656

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

657

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

658

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

659

C₄F₂

difluorobutadiyne

660

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

661

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

662

CFClCClF

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

¹A_G

C_2h

663

CFClCFCl

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

¹A₁

C_2v

664

SiF₅^-

silicon pentafluoride anion

665

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

666

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

667

CHFClCHClF

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

¹A_G

C_i

668

CHFClCHFCl

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

¹A

C₂

669

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

670

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

671

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

672

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

673

C₄H₈O₂

Butanoic acid

¹A

C₁

674

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

675

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

676

CH(CN)₃

tricyanomethane

677

C₆H₁₂O

Oxepane

678

F₂CCCF₂

tetrafluoroallene

679

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

680

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

681

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

682

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

683

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

684

S₄N₄

Tetrasulfur tetranitride

685

C₆H₄Cl₂

1,4-dichlorobenzene

686

C₆H₅NO

nitrosobenzene

¹A^'

C_s

687

C₃F₆

hexafluoropropene

688

C₈H₁₈O

1-Octanol

689

C₁₀H₈

naphthalene

¹A_g

D_2h

690

S₂F₁₀

disulphur decafluoride

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	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He^-	Helium atom anion	he-
10	HeH	Helium hydride	heh
11	Li	Lithium atom	li
12	Li⁺	Lithium atom cation	li+
13	Na	Sodium atom	na
14	Na^-	Sodium atom anion	na-
15	Na⁺	Sodium atom cation	na+
16	K	Potassium atom	k
17	K^-	Potassium atom anion	k-
18	K⁺	Potassium atom cation	k+
19	Cu	Copper atom	cu
20	Cu^-	Copper atom anion	cu-
21	Cu⁺	Copper atom cation	cu+
22	LiH	Lithium Hydride	lih
23	LiH^-	lithium hydride anion	lih-
24	NaH	sodium hydride	nah
25	NaH^-	sodium hydride anion	nah-
26	NaH⁺	sodium hydride cation	nah+
27	KH⁺	Potassium hydrogen cation	kh+
28	CuH	Copper monohydride	cuh
29	Be	Beryllium atom	be
30	Be^-	Beryllium atom anion	be-
31	Be⁺	Beryllium atom cation	be+
32	Mg	Magnesium atom	mg
33	Mg^-	Magnesium atom anion	mg-
34	Mg⁺	Magnesium atom cation	mg+
35	Ca	Calcium atom	ca
36	Ca^-	Calcium atom anion	ca-
37	Ca⁺	Calcium atom cation	ca+
38	Zn	Zinc atom	zn
39	Zn^-	Zinc atom anion	zn-
40	Zn⁺	Zinc atom cation	zn+
41	BeH	beryllium monohydride	beh
42	BeH^-	berylium monohydride anion	beh-
43	BeH⁺	beryllium monohydride cation	beh+
44	MgH^-	magnesium monohydride anion	mgh-
45	MgH⁺	magnesium monohydride cation	mgh+
46	CaH	Calcium monohydride	cah
47	CaH⁺	Calcium monohydride cation	cah+
48	TiH	Titanium monohydride	tih
49	ZnH	Zinc monohydride	znh
50	BeH₂	beryllium dihydride	beh2
51	CaH₂	Calcium Hydride	cah2
52	ZnH₂	Zinc hydride	znh2
53	B	Boron atom	b
54	B^-	Boron atom anion	b-
55	B⁺	Boron atom cation	b+
56	Sc	Scandium atom	sc
57	Sc⁺	Scandium cation	sc+
58	Ga	Gallium atom	ga
59	Ga^-	Gallium atom anion	ga-
60	Ga⁺	Gallium atom cation	ga+
61	BH^-	boron monohydride anion	bh-
62	BH⁺	boron monohydride cation	bh+
63	AlH	aluminum monohydride	alh
64	AlH^-	aluminum monohydride anion	alh-
65	AlH⁺	aluminum monohydride cation	alh+
66	ScH	Scandium monohydride	sch
67	GaH	Gallium monohydride	gah
68	BH₂	boron dihydride	bh2
69	BH₂^-	boron dihydride anion	bh2-
70	BH₂⁺	Boron dihydride cation	bh2+
71	AlH₂	aluminum dihydride	alh2
72	AlH₂^-	aluminum dihydride anion	alh2-
73	AlH₂⁺	aluminum dihydride cation	alh2+
74	BH₃	boron trihydride	bh3
75	BH₃^-	boron trihydride anion	bh3-
76	AlH₃⁺	aluminum trihydride cation	alh3+
77	ScH₃	Scandium trihydride	sch3
78	GaH₃	Gallium trihydride	gah3
79	AlH₄^-	Aluminum tetrahydride anion	alh4-
80	C^-	Carbon atom anion	c-
81	C⁺	Carbon atom cation	c+
82	Si	Silicon atom	si
83	Si⁺	Silicon atom cation	si+
84	Ti	Titanium atom	ti
85	Ti^-	Titanium atom anion	ti-
86	Ti⁺	Titanium atom cation	ti+
87	Ge	Germanium atom	ge
88	Ge^-	Germanium anion	ge-
89	Ge⁺	Germanium cation	ge+
90	Sn	Tin atom	sn
91	Sn⁺	Tin cation	sn+
92	CH	Methylidyne	ch
93	CH^-	methylidyne anion	ch-
94	CH⁺	Methylidyne cation	ch+
95	SiH	Silylidyne	sih
96	SiH^-	silicon monohydride anion	sih-
97	CH₂	Methylene	ch2
98	CH₂⁺	methylene cation	ch2+
99	SiH₂	silicon dihydride	sih2
100	SiH₂^-	silicon dihydride anion	sih2-
101	SiH₂⁺	silicon dihydride cation	sih2+
102	GeH₂^-	germylene anion	geh2-
103	CH₃	Methyl radical	ch3
104	CH₃^-	methyl anion	ch3-
105	CH₃⁺	methyl cation	ch3+
106	SiH₃	Silyl radical	sih3
107	SiH₃^-	Silyl anion	sih3-
108	GeH₃	Germyl radical	geh3
109	GeH₃⁺	germyl cation	geh3+
110	CD₄	methane-d4	cd4
111	CH₂D₂	methane-d2	ch2d2
112	CH₃D	methane-d	ch3d
113	CH₄⁺	Methane cation	ch4+
114	CHD₃	methane-d3	chd3
115	SiH₄⁺	Silane cation	sih4+
116	SnH₄	Stannane	snh4
117	N^-	Nitrogen atom anion	n-
118	N⁺	Nitrogen atom cation	n+
119	P^-	Phosphorus atom anion	p-
120	P⁺	Phosphorus atom cation	p+
121	V	Vanadium atom	v
122	Sb	Antimony atom	sb
123	NH	Imidogen	nh
124	NH^-	Imidogen anion	nh-
125	NH⁺	imidogen cation	nh+
126	PH^-	phosphorus monohydride anion	ph-
127	PH⁺	phosphorus monohydride cation	ph+
128	AsH	Arsenic monohydride	ash
129	AsH⁺	Arsenic monohydride cation	ash+
130	SbH	Antimony monohydride	sbh
131	ND₂	Amidogen-d2	nd2
132	NH₂^-	amino anion	nh2-
133	PH₂	Phosphino radical	ph2
134	PH₂^-	Phosphino anion	ph2-
135	PH₂⁺	Phosphino cation	ph2+
136	AsH₂	Arsenic dihydride	ash2
137	AsH₂⁺	Arsenic dihydride cation	ash2+
138	ND₃	Ammonia-d3	nd3
139	NH₃⁺	ammonia cation	nh3+
140	AsH₃	Arsine	ash3
141	AsH₃⁺	Arsine cation	ash3+
142	SbH₃	Stibine	sbh3
143	AsH₄⁺	Arsonium	ash4+
144	O^-	Oxygen atom anion	o-
145	O⁺	Oxygen atom cation	o+
146	Cr	Chromium atom	cr
147	Te⁺	Tellurium atom cation	te+
148	DO	Hydroxyl-d	od
149	DS	Mercapto-d	ds
150	HS	Mercapto radical	hs
151	TeH	Telluryl radical	teh
152	D₂O	Deuterium oxide	d2o
153	D₂S	Hydrogen sulfide-d2	d2s
154	H₂S^-	Hydrogen sulfide anion	h2s-
155	H₂Te	Hydrogen Telluride	h2te
156	Mn	Manganese atom	mn
157	I	Iodine atom	iodine
158	DF	Hydrofluoric acid-d	df
159	HF	Hydrogen fluoride	hf
160	HF^-	hydrogen fluoride anion	hf-
161	HF⁺	hydrogen fluoride cation	hf+
162	DCl	Hydrochloric acid-d	dcl
163	HCl	Hydrogen chloride	hcl
164	HCl^-	hydrogen chloride anion	hcl-
165	HI	Hydrogen iodide	hi
166	HI⁺	Hydrogen iodide cation	hi+
167	H₂F⁺	dihydrogen fluoride cation	h2f+
168	H₂I⁺	Iodonium	h2i+
169	Ne^-	Neon atom anion	ne-
170	Ne⁺	Neon atom cation	ne+
171	Ar	Argon atom	ar
172	Ar^-	Argon atom anion	ar-
173	Ar⁺	Argon atom cation	ar+
174	Fe	Iron atom	fe
175	NeH	neon hydrogen	neh
176	NeH⁺	neon hydrogen cation	neh+
177	Co	Cobalt atom	cobalt
178	Ni	Nickel atom	ni
179	Li₂	Lithium diatomic	li2
180	Li₂^-	lithium diatomic anion	li2-
181	Li₂⁺	lithium diatomic cation	li2+
182	NaLi	lithium sodium	lina
183	NaLi^-	lithium sodium anion	lina-
184	NaLi⁺	lithium sodium cation	lina+
185	LiK	Lithium Potassium	lik
186	Na₂	Sodium diatomic	na2
187	NaK	Sodium Potassium	nak
188	K₂	Potassium diatomic	k2
189	Cu₂	Copper diatomic	cu2
190	LiBe	Lithium Beryllium	libe
191	LiMg	Lithium magnesium	limg
192	NaBe	Sodium Beryllium	nabe
193	NaMg	Sodium Magnesium	namg
194	Be₂	Beryllium diatomic	be2
195	Be₂^-	Beryllium diatomic anion	be2-
196	Be₂⁺	Beryllium diatomic cation	be2+
197	Mg₂	Magnesium diatomic	mg2
198	Mg₂^-	magnesium diatomic anion	mg2-
199	Mg₂⁺	magnesium diatomic cation	mg2+
200	Ca₂	Calcium diatomic	ca2
201	LiB	Lithium boride	lib
202	BeB	Beryllium monoboride	beb
203	B₂	Boron diatomic	b2
204	B₂^-	Boron diatomic anion	b2-
205	B₂⁺	Boron diatomic cation	b2+
206	Al₂	Aluminum diatomic	al2
207	Al₂^-	aluminum diatomic anion	al2-
208	Al₂⁺	aluminum diatomic cation	al2+
209	Ga₂	Gallium diatomic	ga2
210	LiBH₄	Lithium borohydride	libh4
211	Al₂H₆	dialane	al2h6
212	Ga₂H₆	digallane	ga2h6
213	LiC	Lithium Carbide	lic
214	BeC	Beryllium Carbide	bec
215	BC	boron monocarbide	bc
216	BC^-	boron monocarbide anion	bc-
217	BC⁺	boron monocarbide cation	bc+
218	AlC	Aluminum carbide	alc
219	C₂	Carbon diatomic	c2
220	C₂^-	carbon diatomic anion	c2-
221	C₂⁺	carbon diatomic cation	c2+
222	SiC	silicon monocarbide	sic
223	SiC^-	silicon monocarbide anion	sic-
224	SiC⁺	silicon monocarbide cation	sic+
225	Si₂	Silicon diatomic	si2
226	Si₂^-	silcon diatomic anion	si2-
227	Si₂⁺	silcon diatomic cation	si2+
228	GeC	Germanium monocarbide	gec
229	Ge₂	Germanium diatomic	ge2
230	C₂H⁺	Ethynyl cation	c2h+
231	ZnCH₂	Zinc methylene	znch2
232	C₂H₂	Acetylene	c2h2
233	CCH₂	vinylidene	vinylidene
234	Si₂H₂	disilyne	si2h2
235	CuCH₃	monomethyl copper	cuch3
236	ZnCH₃	Zinc monomethyl	znch3
237	C₂H₄	Ethylene	c2h4
238	C₂H₄^-	Ethylene anion	c2h4-
239	CH₃CH	methylmethylene	ch3ch
240	CH₂SiH₂	silaethylene	ch2sih2
241	C₂H₅^-	Ethyl anion	c2h5-
242	C₂H₅⁺	Ethyl cation	c2h5+
243	C₂H₆⁺	ethane cation	c2h6+
244	CH₃SiH₃	methyl silane	ch3sih3
245	GeH₃CH₃	methyl germane	geh3ch3
246	C₂H₇⁺	Ethane, protonated	c2h7+
247	LiN	Lithium Nitride	lin
248	LiN⁺	Lithium Nitride cation	lin+
249	BeN	Beryllium mononitride	ben
250	BeN^-	Beryllium mononitride anion	ben-
251	BeN⁺	Beryllium mononitride cation	ben+
252	BN^-	boron nitride anion	bn-
253	AlN^-	aluminum mononitride anion	aln-
254	AlN⁺	aluminum mononitride cation	aln+
255	AlP	Aluminum monophosphide	alp
256	GaN	Gallium mononitride	gan
257	GaAs	Gallium arsenide	gaas
258	BN	boron nitride	bn
259	BN⁺	boron nitride cation	bn+
260	AlN	Aluminum nitride	aln
261	CN^-	cyanide anion	cn-
262	CN⁺	Cyano cation	cn+
263	CP	Carbon monophosphide	cp
264	CP^-	carbon monophosphide anion	cp-
265	CP⁺	carbon monophosphide cation	cp+
266	SiN	Silicon nitride	sin
267	SiN^-	silicon mononitride anion	sin-
268	SiN⁺	silicon mononitride cation	sin+
269	SiP^-	Silicon monophosphide anion	sip-
270	SiP⁺	Silicon monophosphide cation	sip+
271	TiN	Titanium mononitride	tin
272	N₂⁺	diatomic nitrogen cation	n2+
273	PN	Phosphorus mononitride	pn
274	PN^-	phosphorus nitride anion	pn-
275	PN⁺	phosphorus nitride cation	pn+
276	P₂	Phosphorus diatomic	p2
277	P₂^-	phosphorus diatomic anion	p2-
278	P₂⁺	phosphorus diatomic cation	p2+
279	AsN	Arsenic mononitride	asn
280	AsP	Arsenic monophosphide	asp
281	SbN	Antimony nitride	sbn
282	As₂	Arsenic diatomic	as2
283	HNB	hydrogen nitrogen boron	hnb
284	HNC	hydrogen isocyanide	hnc
285	HCN^-	Hydrogen cyanide anion	hcn-
286	HCP	Phosphaethyne	hcp
287	HCP⁺	Phosphaethyne cation	hcp+
288	NNH	Dinitrogen monohydride	nnh
289	HPO	Hydrogen phosphorus oxide	hpo
290	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
291	CNH₂	Aminomethylidyne radical	cnh2
292	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
293	H₂CN	Dihydrogen cyanide radical	h2cn
294	H₂CN⁺	hydrocyanonium cation	h2cn+
295	HCNH	methyleneazane	hcnh
296	HCNH⁺	N-protonated HCN	hcnh+
297	H₂NN	Isodiazene	h2nn
298	N₂H₂	(E)-diazene	n2h2
299	N₂H₂	(Z)-Diazene	n2h2z
300	CH₂PH	Phosphaethene	ch3p
301	N₂H₄⁺	hydrazine cation	n2h4+
302	P₂H₄	Diphosphine	p2h4
303	CH₃NH₂⁺	methyl amine cation	ch3nh2+
304	CH₃PH₂	Methyl phosphine	ch3ph2
305	CH₃NH₃⁺	protonated methylamine	ch3nh3+
306	NH₃NH₃	Ammonia Dimer	nh3nh3
307	LiO	lithium oxide	lio
308	LiO^-	lithium oxide anion	lio-
309	LiO⁺	lithium oxide cation	lio+
310	LiS	Lithium monosulfide	lis
311	LiS⁺	Lithium sulfide cation	lis+
312	NaO	sodium monoxide	nao
313	NaO^-	sodium oxide anion	nao-
314	NaO⁺	sodium oxide cation	nao+
315	KO	Potassium monoxide	ko
316	KO⁺	Potassium monoxide cation	ko+
317	NaS	Sodium sulfide	nas
318	CuO	Copper Monoxide	cuo
319	LiSe	Lithium monoselenide	lise
320	BeO	beryllium oxide	beo
321	BeO^-	Beryllium monoxide anion	beo-
322	BeO⁺	Beryllium monoxide cation	beo+
323	BeS	beryllium sulfide	bes
324	MgO	magnesium oxide	mgo
325	MgO^-	magnesium oxide anion	mgo-
326	MgO⁺	magnesium oxide cation	mgo+
327	MgS	magnesium sulfide	mgs
328	MgS^-	magnesium sulfide anion	mgs-
329	MgS⁺	magnesium sulfide cation	mgs+
330	ZnO	zinc monoxide	zno
331	ZnS	Zinc sulfide	zns
332	BeS^-	Beryllium monosulfide anion	bes-
333	BeS⁺	Beryllium monosulfide cation	bes+
334	BO^-	boron monoxide anion	bo-
335	AlO	Aluminum monoxide	alo
336	AlO^-	Aluminum monoxide anion	alo-
337	AlO⁺	aluminum monoxide cation	alo+
338	BS	boron sulfide	bs
339	BS^-	boron monosulfide anion	bs-
340	BS⁺	boron monosulfide cation	bs+
341	AlS	Aluminum sulfide	als
342	AlS^-	aluminum monosulfide anion	als-
343	AlS⁺	aluminum monosulfide cation	als+
344	ScO	Scandium monoxide	sco
345	GaO	Gallium monoxide	gao
346	GaS	Gallium monosulfide	gas
347	BO⁺	boron monoxide cation	bo+
348	CS	carbon monosulfide	cs
349	CS^-	carbon monosulfide anion	cs-
350	CS⁺	carbon monosulfide cation	cs+
351	SiO	Silicon monoxide	sio
352	SiO^-	silicon monoxide anion	sio-
353	SiO⁺	silicon monoxide cation	sio+
354	SiS	silicon monosulfide	sis
355	SiS^-	silicon monosulfide anion	sis-
356	SiS⁺	silicon monosulfide cation	sis+
357	TiO	Titanium monoxide	tio
358	CSe	Carbon monoselenide	cse
359	CSe^-	Carbon monoselenide anion	cse-
360	CSe⁺	Carbon monoselenide cation	cse+
361	GeSe	Germanium monoselenide	gese
362	NS^-	nitrogen sulfide anion	ns-
363	NS⁺	nitrogen sulfide cation	ns+
364	PO^-	phosphorus monoxide anion	po-
365	PO⁺	phosphorus monoxide cation	po+
366	PS^-	phosphorus monosulfide anion	ps-
367	PS⁺	phosphorus monosulfide cation	ps+
368	VO	Vanadium monoxide	vo
369	AsO	Arsenic monoxide	aso
370	O₂	Oxygen diatomic	o2
371	O₂^--	dioxygen dianion	o2--
372	O₂⁺	diatomic oxygen cation	o2+
373	SO	Sulfur monoxide	so
374	SO^-	sulfur monoxide anion	so-
375	S₂^-	sulfur diatomic anion	s2-
376	S₂⁺	sulfur diatomic cation	s2+
377	SeO^-	selenium monoxide anion	seo-
378	SeO⁺	selenium monoxide cation	seo+
379	SeS	Selenium monosulfide	ses
380	SeS^-	selenium monosulfide anion	ses-
381	SeS⁺	selenium monosulfide cation	ses+
382	TeO	Tellurium monoxide	teo
383	Se₂	Selenium diatomic	se2
384	Se₂^-	selenium diatomic anion	se2-
385	Se₂⁺	selenium diatomic cation	se2+
386	Te₂	Tellurium diatomic	te2
387	NaOH	sodium hydroxide	naoh
388	MgOH	magnesium hydroxide	mgoh
389	CaOH	Calcium monohydroxide	caoh
390	HBS	hydrogen boron sulfide	hbs
391	HCO	Formyl radical	hco
392	HCO⁺	Formyl cation	hco+
393	HCS	Thioformyl radical	hcs
394	HCS^-	Thioformyl anion	hcs-
395	HCS⁺	Thioformyl cation	hcs+
396	HNO	Nitrosyl hydride	hno
397	HNO^-	Nitrosyl hydride anion	hno-
398	HNS	Sulfur imide	hns
399	HNS^-	Sulfur imide anion	hns-
400	HO₂	Hydroperoxy radical	ho2
401	HO₂^-	Hydroperoxy anion	ho2-
402	HS₂	Thiosulfeno radical	hs2
403	HOCH	hydroxycarbene	hoch
404	H₂CSe	Selenoformaldehyde	h2cse
405	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
406	H₂Se₂	hydrogen diselenide	h2se2
407	CH₂OH	Hydroxymethyl radical	ch2oh
408	CH₃O	Methoxy radical	ch3o
409	CH₃S	thiomethoxy	ch3s
410	NH₃O	Ammonia Oxide	nh3o
411	H₂POH	Phosphinous acid	h2poh
412	H₃PO	Phosphine oxide	h3po
413	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
414	CH₃OH^-	Methyl alcohol anion	ch3oh-
415	CH₃OH⁺	Methyl alcohol cation	ch3oh+
416	CH₃SeH	Methane selenol	ch3seh
417	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
418	H₂ONH₃	Water Ammonia Dimer	h2onh3
419	LiCl^-	lithium chloride anion	licl-
420	LiCl⁺	lithium chloride cation	licl+
421	NaF	sodium fluoride	naf
422	NaF^-	sodium fluoride anion	naf-
423	KF	Potassium Fluoride	kf
424	NaCl	Sodium Chloride	nacl
425	NaCl^-	sodium chloride anion	nacl-
426	NaCl⁺	sodium chloride cation	nacl+
427	KCl	Potassium Chloride	kcl
428	CuF	Copper monofluoride	cuf
429	LiBr^-	lithium bromide anion	libr-
430	LiBr⁺	lithium bromide cation	libr+
431	CuCl	Copper monochloride	cucl
432	NaBr	Sodium Bromide	nabr
433	NaBr^-	sodium bromide anion	nabr-
434	NaBr⁺	sodium bromide cation	nabr+
435	KBr	Potassium Bromide	kbr
436	KI	Potassium Iodide	ki
437	LiF^-	lithium fluoride anion	lif-
438	BeF	Beryllium monofluoride	bef
439	BeF^-	Beryllium monofluoride anion	bef-
440	BeF⁺	Beryllium monofluoride cation	bef+
441	BeCl	beryllium monochloride	becl
442	MgF	Magnesium monofluoride	mgf
443	MgF^-	magnesium fluoride anion	mgf-
444	MgF⁺	magnesium fluoride cation	mgf+
445	CaF	Calcium monofluoride	caf
446	MgCl	magnesium monochloride	mgcl
447	MgCl^-	magnesium monochloride anion	mgcl-
448	MgCl⁺	magnesium monochloride cation	mgcl+
449	CaCl	calcium monochloride	cacl
450	ZnF^-	Zinc monofluoride anion	znf-
451	ZnF⁺	Zinc monofluoride cation	znf+
452	ZnCl	Zinc monochloride	zncl
453	BeCl^-	beryllium monochloride anion	becl-
454	BeCl⁺	beryllium monochloride cation	becl+
455	BF	Boron monofluoride	bf
456	BF^-	Boron monofluoride anion	bf-
457	BF⁺	Boron monofluoride cation	bf+
458	AlF	Aluminum monofluoride	alf
459	AlF^-	Aluminum monofluoride anion	alf-
460	AlF⁺	Aluminum monofluoride cation	alf+
461	BCl	boron monochloride	bcl
462	BCl^-	boron monochloride anion	bcl-
463	BCl⁺	boron monochloride cation	bcl+
464	AlCl	Aluminum monochloride	alcl
465	AlCl^-	aluminum monochloride anion	alcl-
466	AlCl⁺	aluminum monochloride cation	alcl+
467	ScF	Scandium monofluoride	scf
468	BBr	Boron monobromide	bbr
469	GaF	Gallium monofluoride	gaf
470	GaCl	Gallium monochloride	gacl
471	AlI	Aluminum monoiodide	ali
472	GaBr	Gallium monobromide	gabr
473	CF^-	carbon monofluoride anion	cf-
474	CF⁺	carbon monofluoride cation	cf+
475	CCl	carbon monochloride	ccl
476	CCl^-	carbon monochloride anion	ccl-
477	CCl⁺	carbon monochloride cation	ccl+
478	SiF^-	silicon monofluoride anion	sif-
479	SiCl	Clorosilylidyne	sicl
480	SiCl^-	silicon monochloride anion	sicl-
481	SiCl⁺	silicon monochloride cation	sicl+
482	GeF	Germanium monofluoride	gef
483	GeCl	Germanium monochloride	gecl
484	NF	nitrogen fluoride	nf
485	NF^-	nitrogen monofluorine anion	nf-
486	NF⁺	nitrogen monofluoirde cation	nf+
487	NCl^-	nitrogen monochloride anion	ncl-
488	NCl⁺	nitrogen monochloride cation	ncl+
489	PF	phosphorus monofluoride	pf
490	PF^-	phosphorus monofluoride anion	pf-
491	PF⁺	phosphorus monofluoride cation	pf+
492	PCl	phosphorus chloride	pcl
493	PCl^-	phosphorus monochloride anion	pcl-
494	PCl⁺	phosphorus monochloride cation	pcl+
495	AsF	Arsenic monofluoride	asf
496	NBr	nitrogen monobromide	nbr
497	SbF	Antimony monofluoride	sbf
498	SbCl	Antimony monochloride	sbcl
499	FO^-	flourine oxide anion	fo-
500	FO⁺	fluorine monoxide cation	fo+

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Lithium atom

Li⁺

Lithium atom cation

li+

Sodium atom

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

NaH⁺

sodium hydride cation

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

beryllium monohydride

beh

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

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

Scandium atom

Sc⁺

Scandium cation

sc+

Gallium atom

Ga^-

Gallium atom anion

ga-

Ga⁺

Gallium atom cation

ga+

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

GaH

Gallium monohydride

gah

BH₂

boron dihydride

bh2

BH₂^-

boron dihydride anion

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+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

C⁺

Carbon atom cation

Silicon atom

Si⁺

Silicon atom cation

si+

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Germanium atom

Ge^-

Germanium anion

ge-

Ge⁺

Germanium cation

ge+

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH

Silylidyne

sih

SiH^-

silicon monohydride anion

sih-

CH₂

Methylene

ch2

CH₂⁺

methylene cation

ch2+

SiH₂

silicon dihydride

sih2

100

SiH₂^-

silicon dihydride anion

sih2-

101

SiH₂⁺

silicon dihydride cation

sih2+

102

GeH₂^-

germylene anion

geh2-

103

CH₃

Methyl radical

ch3

104

CH₃^-

methyl anion

ch3-

105

CH₃⁺

methyl cation

ch3+

106

SiH₃

Silyl radical

sih3

107

SiH₃^-

Silyl anion

sih3-

108

GeH₃

Germyl radical

geh3

109

GeH₃⁺

germyl cation

geh3+

110

CD₄

methane-d4

cd4

111

CH₂D₂

methane-d2

ch2d2

112

CH₃D

methane-d

ch3d

113

CH₄⁺

Methane cation

ch4+

114

CHD₃

methane-d3

chd3

115

SiH₄⁺

Silane cation

sih4+

116

SnH₄

Stannane

snh4

117

N^-

Nitrogen atom anion

118

N⁺

Nitrogen atom cation

119

P^-

Phosphorus atom anion

120

P⁺

Phosphorus atom cation

121

Vanadium atom

122

Antimony atom

123

Imidogen

124

NH^-

Imidogen anion

nh-

125

NH⁺

imidogen cation

nh+

126

PH^-

phosphorus monohydride anion

ph-

127

PH⁺

phosphorus monohydride cation

ph+

128

AsH

Arsenic monohydride

ash

129

AsH⁺

Arsenic monohydride cation

ash+

130

SbH

Antimony monohydride

sbh

131

ND₂

Amidogen-d2

nd2

132

NH₂^-

amino anion

nh2-

133

PH₂

Phosphino radical

ph2

134

PH₂^-

Phosphino anion

ph2-

135

PH₂⁺

Phosphino cation

ph2+

136

AsH₂

Arsenic dihydride

ash2

137

AsH₂⁺

Arsenic dihydride cation

ash2+

138

ND₃

Ammonia-d3

nd3

139

NH₃⁺

ammonia cation

nh3+

140

AsH₃

Arsine

ash3

141

AsH₃⁺

Arsine cation

ash3+

142

SbH₃

Stibine

sbh3

143

AsH₄⁺

Arsonium

ash4+

144

O^-

Oxygen atom anion

145

O⁺

Oxygen atom cation

146

Chromium atom

147

Te⁺

Tellurium atom cation

te+

148

Hydroxyl-d

149

Mercapto-d

150

Mercapto radical

151

TeH

Telluryl radical

teh

152

D₂O

Deuterium oxide

d2o

153

D₂S

Hydrogen sulfide-d2

d2s

154

H₂S^-

Hydrogen sulfide anion

h2s-

155

H₂Te

Hydrogen Telluride

h2te

156

Manganese atom

157

Iodine atom

iodine

158

Hydrofluoric acid-d

159

Hydrogen fluoride

160

HF^-

hydrogen fluoride anion

hf-

161

HF⁺

hydrogen fluoride cation

hf+

162

DCl

Hydrochloric acid-d

dcl

163

HCl

Hydrogen chloride

hcl

164

HCl^-

hydrogen chloride anion

hcl-

165

Hydrogen iodide

166

HI⁺

Hydrogen iodide cation

hi+

167

H₂F⁺

dihydrogen fluoride cation

h2f+

168

H₂I⁺

Iodonium

h2i+

169

Ne^-

Neon atom anion

ne-

170

Ne⁺

Neon atom cation

ne+

171

Argon atom

172

Ar^-

Argon atom anion

ar-

173

Ar⁺

Argon atom cation

ar+

174

Iron atom

175

NeH

neon hydrogen

neh

176

NeH⁺

neon hydrogen cation

neh+

177

Cobalt atom

cobalt

178

Nickel atom

179

Li₂

Lithium diatomic

li2

180

Li₂^-

lithium diatomic anion

li2-

181

Li₂⁺

lithium diatomic cation

li2+

182

NaLi

lithium sodium

lina

183

NaLi^-

lithium sodium anion

lina-

184

NaLi⁺

lithium sodium cation

lina+

185

LiK

Lithium Potassium

lik

186

Na₂

Sodium diatomic

na2

187

NaK

Sodium Potassium

nak

188

K₂

Potassium diatomic

189

Cu₂

Copper diatomic

cu2

190

LiBe

Lithium Beryllium

libe

191

LiMg

Lithium magnesium

limg

192

NaBe

Sodium Beryllium

nabe

193

NaMg

Sodium Magnesium

namg

194

Be₂

Beryllium diatomic

be2

195

Be₂^-

Beryllium diatomic anion

be2-

196

Be₂⁺

Beryllium diatomic cation

be2+

197

Mg₂

Magnesium diatomic

mg2

198

Mg₂^-

magnesium diatomic anion

mg2-

199

Mg₂⁺

magnesium diatomic cation

mg2+

200

Ca₂

Calcium diatomic

ca2

201

LiB

Lithium boride

lib

202

BeB

Beryllium monoboride

beb

203

B₂

Boron diatomic

204

B₂^-

Boron diatomic anion

b2-

205

B₂⁺

Boron diatomic cation

b2+

206

Al₂

Aluminum diatomic

al2

207

Al₂^-

aluminum diatomic anion

al2-

208

Al₂⁺

aluminum diatomic cation

al2+

209

Ga₂

Gallium diatomic

ga2

210

LiBH₄

Lithium borohydride

libh4

211

Al₂H₆

dialane

al2h6

212

Ga₂H₆

digallane

ga2h6

213

LiC

Lithium Carbide

lic

214

BeC

Beryllium Carbide

bec

215

boron monocarbide

216

BC^-

boron monocarbide anion

bc-

217

BC⁺

boron monocarbide cation

bc+

218

AlC

Aluminum carbide

alc

219

C₂

Carbon diatomic

220

C₂^-

carbon diatomic anion

c2-

221

C₂⁺

carbon diatomic cation

c2+

222

SiC

silicon monocarbide

sic

223

SiC^-

silicon monocarbide anion

sic-

224

SiC⁺

silicon monocarbide cation

sic+

225

Si₂

Silicon diatomic

si2

226

Si₂^-

silcon diatomic anion

si2-

227

Si₂⁺

silcon diatomic cation

si2+

228

GeC

Germanium monocarbide

gec

229

Ge₂

Germanium diatomic

ge2

230

C₂H⁺

Ethynyl cation

c2h+

231

ZnCH₂

Zinc methylene

znch2

232

C₂H₂

Acetylene

c2h2

233

CCH₂

vinylidene

234

Si₂H₂

disilyne

si2h2

235

CuCH₃

monomethyl copper

cuch3

236

ZnCH₃

Zinc monomethyl

znch3

237

C₂H₄

Ethylene

c2h4

238

C₂H₄^-

Ethylene anion

c2h4-

239

CH₃CH

methylmethylene

ch3ch

240

CH₂SiH₂

silaethylene

ch2sih2

241

C₂H₅^-

Ethyl anion

c2h5-

242

C₂H₅⁺

Ethyl cation

c2h5+

243

C₂H₆⁺

ethane cation

c2h6+

244

CH₃SiH₃

methyl silane

ch3sih3

245

GeH₃CH₃

methyl germane

geh3ch3

246

C₂H₇⁺

Ethane, protonated

c2h7+

247

LiN

Lithium Nitride

lin

248

LiN⁺

Lithium Nitride cation

lin+

249

BeN

Beryllium mononitride

ben

250

BeN^-

Beryllium mononitride anion

ben-

251

BeN⁺

Beryllium mononitride cation

ben+

252

BN^-

boron nitride anion

bn-

253

AlN^-

aluminum mononitride anion

aln-

254

AlN⁺

aluminum mononitride cation

aln+

255

AlP

Aluminum monophosphide

alp

256

GaN

Gallium mononitride

gan

257

GaAs

Gallium arsenide

gaas

258

boron nitride

259

BN⁺

boron nitride cation

bn+

260

AlN

Aluminum nitride

aln

261

CN^-

cyanide anion

cn-

262

CN⁺

Cyano cation

cn+

263

Carbon monophosphide

264

CP^-

carbon monophosphide anion

cp-

265

CP⁺

carbon monophosphide cation

cp+

266

SiN

Silicon nitride

sin

267

SiN^-

silicon mononitride anion

sin-

268

SiN⁺

silicon mononitride cation

sin+

269

SiP^-

Silicon monophosphide anion

sip-

270

SiP⁺

Silicon monophosphide cation

sip+

271

TiN

Titanium mononitride

tin

272

N₂⁺

diatomic nitrogen cation

n2+

273

Phosphorus mononitride

274

PN^-

phosphorus nitride anion

pn-

275

PN⁺

phosphorus nitride cation

pn+

276

P₂

Phosphorus diatomic

277

P₂^-

phosphorus diatomic anion

p2-

278

P₂⁺

phosphorus diatomic cation

p2+

279

AsN

Arsenic mononitride

asn

280

AsP

Arsenic monophosphide

asp

281

SbN

Antimony nitride

sbn

282

As₂

Arsenic diatomic

as2

283

HNB

hydrogen nitrogen boron

hnb

284

HNC

hydrogen isocyanide

hnc

285

HCN^-

Hydrogen cyanide anion

hcn-

286

HCP

Phosphaethyne

hcp

287

HCP⁺

Phosphaethyne cation

hcp+

288

NNH

Dinitrogen monohydride

nnh

289

HPO

Hydrogen phosphorus oxide

hpo

290

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

291

CNH₂

Aminomethylidyne radical

cnh2

292

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

293

H₂CN

Dihydrogen cyanide radical

h2cn

294

H₂CN⁺

hydrocyanonium cation

h2cn+

295

HCNH

methyleneazane

hcnh

296

HCNH⁺

N-protonated HCN

hcnh+

297

H₂NN

Isodiazene

h2nn

298

N₂H₂

(E)-diazene

n2h2

299

N₂H₂

(Z)-Diazene

n2h2z

300

CH₂PH

Phosphaethene

ch3p

301

N₂H₄⁺

hydrazine cation

n2h4+

302

P₂H₄

Diphosphine

p2h4

303

CH₃NH₂⁺

methyl amine cation

ch3nh2+

304

CH₃PH₂

Methyl phosphine

ch3ph2

305

CH₃NH₃⁺

protonated methylamine

ch3nh3+

306

NH₃NH₃

Ammonia Dimer

nh3nh3

307

LiO

lithium oxide

lio

308

LiO^-

lithium oxide anion

lio-

309

LiO⁺

lithium oxide cation

lio+

310

LiS

Lithium monosulfide

lis

311

LiS⁺

Lithium sulfide cation

lis+

312

NaO

sodium monoxide

nao

313

NaO^-

sodium oxide anion

nao-

314

NaO⁺

sodium oxide cation

nao+

315

Potassium monoxide

316

KO⁺

Potassium monoxide cation

ko+

317

NaS

Sodium sulfide

nas

318

CuO

Copper Monoxide

cuo

319

LiSe

Lithium monoselenide

lise

320

BeO

beryllium oxide

beo

321

BeO^-

Beryllium monoxide anion

beo-

322

BeO⁺

Beryllium monoxide cation

beo+

323

BeS

beryllium sulfide

bes

324

MgO

magnesium oxide

mgo

325

MgO^-

magnesium oxide anion

mgo-

326

MgO⁺

magnesium oxide cation

mgo+

327

MgS

magnesium sulfide

mgs

328

MgS^-

magnesium sulfide anion

mgs-

329

MgS⁺

magnesium sulfide cation

mgs+

330

ZnO

zinc monoxide

zno

331

ZnS

Zinc sulfide

zns

332

BeS^-

Beryllium monosulfide anion

bes-

333

BeS⁺

Beryllium monosulfide cation

bes+

334

BO^-

boron monoxide anion

bo-

335

AlO

Aluminum monoxide

alo

336

AlO^-

Aluminum monoxide anion

alo-

337

AlO⁺

aluminum monoxide cation

alo+

338

boron sulfide

339

BS^-

boron monosulfide anion

bs-

340

BS⁺

boron monosulfide cation

bs+

341

AlS

Aluminum sulfide

als

342

AlS^-

aluminum monosulfide anion

als-

343

AlS⁺

aluminum monosulfide cation

als+

344

ScO

Scandium monoxide

sco

345

GaO

Gallium monoxide

gao

346

GaS

Gallium monosulfide

gas

347

BO⁺

boron monoxide cation

bo+

348

carbon monosulfide

349

CS^-

carbon monosulfide anion

cs-

350

CS⁺

carbon monosulfide cation

cs+

351

SiO

Silicon monoxide

sio

352

SiO^-

silicon monoxide anion

sio-

353

SiO⁺

silicon monoxide cation

sio+

354

SiS

silicon monosulfide

sis

355

SiS^-

silicon monosulfide anion

sis-

356

SiS⁺

silicon monosulfide cation

sis+

357

TiO

Titanium monoxide

tio

358

CSe

Carbon monoselenide

cse

359

CSe^-

Carbon monoselenide anion

cse-

360

CSe⁺

Carbon monoselenide cation

cse+

361

GeSe

Germanium monoselenide

gese

362

NS^-

nitrogen sulfide anion

ns-

363

NS⁺

nitrogen sulfide cation

ns+

364

PO^-

phosphorus monoxide anion

po-

365

PO⁺

phosphorus monoxide cation

po+

366

PS^-

phosphorus monosulfide anion

ps-

367

PS⁺

phosphorus monosulfide cation

ps+

368

Vanadium monoxide

369

AsO

Arsenic monoxide

aso

370

O₂

Oxygen diatomic

371

O₂^--

dioxygen dianion

o2--

372

O₂⁺

diatomic oxygen cation

o2+

373

Sulfur monoxide

374

SO^-

sulfur monoxide anion

so-

375

S₂^-

sulfur diatomic anion

s2-

376

S₂⁺

sulfur diatomic cation

s2+

377

SeO^-

selenium monoxide anion

seo-

378

SeO⁺

selenium monoxide cation

seo+

379

SeS

Selenium monosulfide

ses

380

SeS^-

selenium monosulfide anion

ses-

381

SeS⁺

selenium monosulfide cation

ses+

382

TeO

Tellurium monoxide

teo

383

Se₂

Selenium diatomic

se2

384

Se₂^-

selenium diatomic anion

se2-

385

Se₂⁺

selenium diatomic cation

se2+

386

Te₂

Tellurium diatomic

te2

387

NaOH

sodium hydroxide

naoh

388

MgOH

magnesium hydroxide

mgoh

389

CaOH

Calcium monohydroxide

caoh

390

HBS

hydrogen boron sulfide

hbs

391

HCO

Formyl radical

hco

392

HCO⁺

Formyl cation

hco+

393

HCS

Thioformyl radical

hcs

394

HCS^-

Thioformyl anion

hcs-

395

HCS⁺

Thioformyl cation

hcs+

396

HNO

Nitrosyl hydride

hno

397

HNO^-

Nitrosyl hydride anion

hno-

398

HNS

Sulfur imide

hns

399

HNS^-

Sulfur imide anion

hns-

400

HO₂

Hydroperoxy radical

ho2

401

HO₂^-

Hydroperoxy anion

ho2-

402

HS₂

Thiosulfeno radical

hs2

403

HOCH

hydroxycarbene

hoch

404

H₂CSe

Selenoformaldehyde

h2cse

405

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

406

H₂Se₂

hydrogen diselenide

h2se2

407

CH₂OH

Hydroxymethyl radical

ch2oh

408

CH₃O

Methoxy radical

ch3o

409

CH₃S

thiomethoxy

ch3s

410

NH₃O

Ammonia Oxide

nh3o

411

H₂POH

Phosphinous acid

h2poh

412

H₃PO

Phosphine oxide

h3po

413

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

414

CH₃OH^-

Methyl alcohol anion

ch3oh-

415

CH₃OH⁺

Methyl alcohol cation

ch3oh+

416

CH₃SeH

Methane selenol

ch3seh

417

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

418

H₂ONH₃

Water Ammonia Dimer

h2onh3

419

LiCl^-

lithium chloride anion

licl-

420

LiCl⁺

lithium chloride cation

licl+

421

NaF

sodium fluoride

naf

422

NaF^-

sodium fluoride anion

naf-

423

Potassium Fluoride

424

NaCl

Sodium Chloride

nacl

425

NaCl^-

sodium chloride anion

nacl-

426

NaCl⁺

sodium chloride cation

nacl+

427

KCl

Potassium Chloride

kcl

428

CuF

Copper monofluoride

cuf

429

LiBr^-

lithium bromide anion

libr-

430

LiBr⁺

lithium bromide cation

libr+

431

CuCl

Copper monochloride

cucl

432

NaBr

Sodium Bromide

nabr

433

NaBr^-

sodium bromide anion

nabr-

434

NaBr⁺

sodium bromide cation

nabr+

435

KBr

Potassium Bromide

kbr

436

Potassium Iodide

437

LiF^-

lithium fluoride anion

lif-

438

BeF

Beryllium monofluoride

bef

439

BeF^-

Beryllium monofluoride anion

bef-

440

BeF⁺

Beryllium monofluoride cation

bef+

441

BeCl

beryllium monochloride

becl

442

MgF

Magnesium monofluoride

mgf

443

MgF^-

magnesium fluoride anion

mgf-

444

MgF⁺

magnesium fluoride cation

mgf+

445

CaF

Calcium monofluoride

caf

446

MgCl

magnesium monochloride

mgcl

447

MgCl^-

magnesium monochloride anion

mgcl-

448

MgCl⁺

magnesium monochloride cation

mgcl+

449

CaCl

calcium monochloride

cacl

450

ZnF^-

Zinc monofluoride anion

znf-

451

ZnF⁺

Zinc monofluoride cation

znf+

452

ZnCl

Zinc monochloride

zncl

453

BeCl^-

beryllium monochloride anion

becl-

454

BeCl⁺

beryllium monochloride cation

becl+

455

Boron monofluoride

456

BF^-

Boron monofluoride anion

bf-

457

BF⁺

Boron monofluoride cation

bf+

458

AlF

Aluminum monofluoride

alf

459

AlF^-

Aluminum monofluoride anion

alf-

460

AlF⁺

Aluminum monofluoride cation

alf+

461

BCl

boron monochloride

bcl

462

BCl^-

boron monochloride anion

bcl-

463

BCl⁺

boron monochloride cation

bcl+

464

AlCl

Aluminum monochloride

alcl

465

AlCl^-

aluminum monochloride anion

alcl-

466

AlCl⁺

aluminum monochloride cation

alcl+

467

ScF

Scandium monofluoride

scf

468

BBr

Boron monobromide

bbr

469

GaF

Gallium monofluoride

gaf

470

GaCl

Gallium monochloride

gacl

471

AlI

Aluminum monoiodide

ali

472

GaBr

Gallium monobromide

gabr

473

CF^-

carbon monofluoride anion

cf-

474

CF⁺

carbon monofluoride cation

cf+

475

CCl

carbon monochloride

ccl

476

CCl^-

carbon monochloride anion

ccl-

477

CCl⁺

carbon monochloride cation

ccl+

478

SiF^-

silicon monofluoride anion

sif-

479

SiCl

Clorosilylidyne

sicl

480

SiCl^-

silicon monochloride anion

sicl-

481

SiCl⁺

silicon monochloride cation

sicl+

482

GeF

Germanium monofluoride

gef

483

GeCl

Germanium monochloride

gecl

484

nitrogen fluoride

485

NF^-

nitrogen monofluorine anion

nf-

486

NF⁺

nitrogen monofluoirde cation

nf+

487

NCl^-

nitrogen monochloride anion

ncl-

488

NCl⁺

nitrogen monochloride cation

ncl+

489

phosphorus monofluoride

490

PF^-

phosphorus monofluoride anion

pf-

491

PF⁺

phosphorus monofluoride cation

pf+

492

PCl

phosphorus chloride

pcl

493

PCl^-

phosphorus monochloride anion

pcl-

494

PCl⁺

phosphorus monochloride cation

pcl+

495

AsF

Arsenic monofluoride

asf

496

NBr

nitrogen monobromide

nbr

497

SbF

Antimony monofluoride

sbf

498

SbCl

Antimony monochloride

sbcl

499

FO^-

flourine oxide anion

fo-

500

FO⁺

fluorine monoxide cation

fo+

501

ClO

Monochlorine monoxide

clo

502

ClO^-

chlorine monoxide anion

clo-

503

ClO⁺

chlorine monoxide cation

clo+

504

Monosulfur monofluoride

505

SF^-

sulfur monofluoride anion

sf-

506

SF⁺

sulfur monofluoride cation

sf+

507

SCl^-

sulfur monochloride anion

scl-

508

SCl⁺

sulfur monochloride cation

scl+

509

BrO

Bromine monoxide

bro

510

BrO^-

Bromine monoxide anion

bro-

511

BrO⁺

Bromine monoxide cation

bro+

512

SeF

Selenium monofluoride

sef

513

SBr

Sulfur monobromide radical

sbr

514

SBr⁺

Sulfur monobromide cation

sbr+

515

SeBr

Selenium monobromide

sebr

516

ClF^-

clorine monofluoride anion

clf-

517

Cl₂

Chlorine diatomic

cl2

518

Cl₂^-

chlorine diatomic anion

cl2-

519

BrF^-

bromine fluoride anion

brf-

520

BrF⁺

bromine fluoride cation

brf+

521

BrCl^-

bromine chloride anion

brcl-

522

BrCl⁺

bromine chloride cation

brcl+

523

Iodine monofluoride

524

ICl

Iodine monochloride

icl

525

IBr

Iodine monobromide

ibr

526

I₂

Iodine diatomic

527

I₂⁺

Iodine diatomic cation

i2+

528

HCCl

Chloromethylene

hccl

529

HSiF

fluorosilylene

hsif

530

HSiCl

Chlorosilylene

hsicl

531

HSiBr

monobromosilylene

hsibr

532

CHBr

bromomethylene

chbr

533

HOF

Hypofluorous acid

hfo

534

DOCl

Hypochlorous acid-d

docl

535

HOBr

Hypobromous acid

hobr

536

HOBr⁺

Hypobromous acid cation

hobr+

537

HOI

Hypoiodous acid

hoi

538

FHF

Hydrogen difluoride

fhf

539

FHF^-

Hydrogen difluoride anion

fhf-

540

NH₂F

monofluoroamine

nh2f

541

H₂F₂

Hydrogen fluoride dimer

h2f2

542

CD₃F

methylfluoride-d3

cd3f

543

CD₃Cl

methyl chloride d3

cd3cl

544

CH₃Cl⁺

Methyl chloride cation

ch3cl+

545

SiH₃F

monofluorosilane

sih3f

546

GeH₃F

monofluorogermane

geh3f

547

GeH₃Cl

monochlorogermane

geh3cl

548

CH₃I

methyl iodide

ch3i

549

SiH₃I

Silyl Iodide

sih3i

550

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

551

Ne₂

Neon diatomic

ne2

552

Ne₂⁺

Neon diatomic cation

ne2+

553

Li₃

Lithium trimer

li3

554

Li₃⁺

Lithium trimer cation

li3+

555

C₃⁺

carbon trimer cation

c3+

556

SiC₂

Silicon dicarbide

sic2

557

C₃H₃

cyclopropenyl radical

cpr

558

C₃H₃

Propargyl radical

propargyl

559

C₃H₃^-

Propargyl anion

c3h3-

560

C₃H₃⁺

cyclopropenyl cation

cpr+

561

C₃H₃⁺

Propargyl cation

c3h3+

562

CH₂CCH₂

allene

563

C₃H₅

Allyl radical

allyl

564

C₃H₅⁺

Allyl cation

allyl+

565

CH₃CHCH

1-propenyl radical

ch3chch

566

Zn(CH₃)₂

dimethyl zinc

dmz

567

C₃H₆

Cyclopropane

c3h6

568

CH₃CHCH₃

Isopropyl radical

isopropyl

569

SiH₂(CH₃)₂

dimethylsilane

dms

570

NaCN

Sodium Cyanide

nacn

571

CuCN

Copper cyanide

cucn

572

AlCN

Aluminum monocyanide

alcn

573

AlNC

Aluminum isocyanide

alnc

574

CN₂

3H-Diazirin-3-ylidene

cn2

575

CNN

Diazocarbene

cnn

576

NCN

Cyanoimidogen

ncn

577

N₃^-

azide anion

n3-

578

HCCN

cyanomethylene

hccn

579

HCNN

diazomethyl radical

hcnn

580

HN₃

hydrogen azide

hn3

581

CH₂N₂

diazirine

ch2n2

582

CH₂NN

diazomethane

ch2nn

583

NH₂CN

cyanamide

584

CH₃CN⁺

Acetonitrile cation

ch3cn+

585

CH₃NC

methyl isocyanide

ch3nc

586

CH₂CHNH

vinylazine

ch2chnh

587

CH₃CHN

methylmethaniminyl radical

ch3chn

588

NHCHNH₂

aminomethanimine

cn2h4

589

C₂H₅N

Aziridine

c2h5n

590

CH₂CHNH₂

aminoethene

591

CH₂NCH₃

N-methylmethanimine

nmm

592

CH₃CHNH

ethanimine

593

NH₂BHNH₂

diaminoborane

nh2bhnh2

594

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

595

CH₃NHCH₃

Dimethylamine

ch3nhch3

596

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

597

Li₂O⁺

dilithium oxide cation

li2o+

598

Li₂S

dilithium sulfide

li2s

599

LiO₂

Lithium dioxide

lio2

600

CCO

Dicarbon monoxide

cco

601

CNO^-

fulminate

cno-

602

NCO^-

cyanate

nco-

603

SCN

thiocyanato radical

scn

604

SCN^-

thiocyanide anion

scn-

605

BO₂

Boron dioxide

bo2

606

BO₂^-

Boron dioxide anion

bo2-

607

BO₂⁺

Boron dioxide cation

bo2+

608

N₂O⁺

Nitrous oxide cation

n2o+

609

NNS

Nitrogen sulfide

nns

610

PPO

Phosphorus oxide phosphide

ppo

611

CO₂

Carbon dioxide

co2

612

CO₂^-

Carbon dioxide anion

co2-

613

CO₂⁺

Carbon dioxide cation

co2+

614

OCS⁺

Carbonyl sulfide cation

cos+

615

SiO₂

silicon dioxide

sio2

616

CS₂^-

Carbon disulfide anion

cs2-

617

CS₂⁺

Carbon disulfide cation

cs2+

618

TiO₂

Titanium dioxide

tio2

619

SiS₂

Silicon disulfide

sis2

620

GeO₂

Germanium dioxide

geo2

621

GeS₂

Germanium disulfide

ges2

622

CSe₂

Carbon diselenide

cse2

623

SCTe

Carbon sulfide Telluride

scte

624

NO₂^-

Nitrogen dioxide anion

no2-

625

PO₂

Phosphorus dioxide

po2

626

PO₂^-

Phosphorus dioxide anion

po2-

627

PO₂⁺

Phosphorus dioxide cation

po2+

628

AsO₂

Aresenic dioxide

aso2

629

O₃^-

Ozone anion

o3-

630

O₃⁺

Ozone cation

o3+

631

SO₂

Sulfur dioxide

so2

632

SO₂^-

Sulfur dioxide anion

so2-

633

SO₂⁺

Sulfur dioxide cation

so2+

634

SSO

Disulfur monoxide

sso

635

S₃^-

Sulfur trimer anion

s3-

636

S₃⁺

Sulfur trimer cation

s3+

637

TeO₂

Tellurium Dioxide

teo2

638

CS₂H⁺

Carbon disulfide, protonated

cs2h+

639

HCNO

fulminic acid

hcno

640

HNCO

Isocyanic acid

hnco

641

HOCN

cyanic acid

hocn

642

HCO₂^-

formate anion

hco2-

643

HNNO

nitrosoazane

hnno

644

HCOO

formate neutral radical

hcoo

645

HOCO⁺

Hydrocarboxyl cation

hoco+

646

HNO₂

Nitrous acid

hno2

647

HNO₂⁺

nitrous acid cation

hno2+

648

CH₂CO⁺

Ketene cation

ch2co+

649

HCCOH

ethynol

hccoh

650

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

651

NH₂NO

Nitrosamide

nh2no

652

CH₂O₂

Dioxirane

diox

653

H₂O₃

Hydrogen trioxide

h2o3

654

HSSSH

trisulfane

hsssh

655

NaOCH₃

Sodium methoxide

naoch3

656

CH₂CHO

Vinyloxy radical

ch2cho

657

CH₃CO

Acetyl radical

ch3co

658

CH₃CO^-

Acetyl anion

ch3co-

659

CH₃CO⁺

acetyl cation

ch3co+

660

CHONH₂

formamide

661

CH₂OOH

CH2OOH radical

ch2ooh

662

CH₃OO

methylperoxy radical

ch3oo

663

CH₃OO^-

methylperoxy anion

ch3oo-

664

CH₃OO⁺

methylperoxy cation

ch3oo+

665

CH₂CHOH

ethenol

ch2choh

666

H₂CONH₂⁺

protonated formamide

h2conh2+

667

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

668

CH₂(OH)₂

methanediol

ch2o2h2

669

CH₃OOH

Methyl peroxide

ch3ooh

670

H₂OH₂CO

water formaldehyde dimer

h2oh2co

671

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

672

CH₃CH₂O

Ethoxy radical

ethoxy

673

CH₃OCH₂

methoxymethyl radical

ch3och2

674

CH₃CH₂OH

Ethanol

etoh

675

CH₃OCH₃

Dimethyl ether

meome

676

CH₃OHH₂O

methanol water dimer

ch3ohh2o

677

H₂OCH₃OH

water methanol dimer

h2och3oh

678

CuF₂

Copper difluoride

cuf2

679

ZnF₂

Zinc difluoride

znf2

680

FCN

Cyanogen fluoride

fcn

681

ClCN

chlorocyanogen

clcn

682

FBO

Boron monofluoride monoxide

fbo

683

BeF₂

Beryllium fluoride

bef2

684

MgF₂

Magnesium fluoride

mgf2

685

BeCl₂

Beryllium chloride

becl2

686

MgCl₂

Magnesium dichloride

mgcl2

687

CaCl₂

Calcium Chloride

cacl2

688

ZnCl₂

Zinc dichloride

zncl2

689

BeBr₂

Beryllium bromide

bebr2

690

CaF₂

Calcium difluoride

caf2

691

FCO

Carbonyl fluoride

fco

692

FCO⁺

Carbonyl fluoride cation

fco+

693

ClCO

carbonyl monochloride

clco

694

FNO

Nitrosyl fluoride

fno

695

ClNO

Nitrosyl chloride

clno

696

BrNO

Nitrosyl bromide

brno

697

CF₂^-

Difluoromethylene anion

cf2-

698

CF₂⁺

Difluoromethylene cation

cf2+

699

SiF₂

Silicon difluoride

sif2

700

CCl₂

dichloromethylene

ccl2

701

CCl₂^-

dichloromethylene anion

ccl2-

702

CCl₂⁺

dichloromethylene cation

ccl2+

703

SiCl₂

Dichlorosilylene

sicl2

704

GeF₂

Germanium difluoride

gef2

705

GeCl₂

Germanium dichloride

gecl2

706

FOO

Dioxygen monofluoride radical

foo

707

FOO⁺

Fluorine dioxide cation

foo+

708

ClOO

chloroperoxy radical

cloo

709

ClOO⁺

chloroperoxy cation

cloo+

710

OClO

Chlorine dioxide

oclo

711

OClO⁺

Chlorine dioxide cation

oclo+

712

ClS₂

Sulfur chloride

cls2

713

NF₂

Difluoroamino radical

nf2

714

NF₂⁺

Difluoroamino cation

nf2+

715

PF₂⁺

Phosphorus difluoride cation

pf2+

716

F₂O

Difluorine monoxide

f2o

717

SF₂^-

sulfur difluoride anion

sf2-

718

SF₂⁺

sulfur difluoride cation

sf2+

719

Cl₂O

Dichlorine monoxide

cl2o

720

SCl₂

Sulfur dichloride

scl2

721

SeF₂

Selenium difluoride

sef2

722

BrOCl

Bromine hypochlorite

brocl

723

SeCl₂

Selenium Dichloride

secl2

724

SBr₂

Sulfur dibromide

sbr2

725

SeBr₂

Selenium dibromide

sebr2

726

BrOBr

Bromine oxide

brobr

727

F₃^-

trifluoride anion

f3-

728

Cl₃^-

trichloride anion

cl3-

729

Br₃^-

tribromide anion

br3-

730

I₃^-

triiodide

i3-

731

HCCF

Fluoroacetylene

hccf

732

HCCF⁺

fluoroacetylene cation

hccf+

733

HCCCl

Chloroacetylene

hcccl

734

HFCO

formyl fluoride

hfco

735

HFCO⁺

formyl fluoride cation

hfco+

736

COHCl

Formyl chloride

cohcl

737

COHBr

Formyl bromide

cohbr

738

BHF₂

Difluoroborane

bhf2

739

BHCl₂

Borane, dichloro-

bhcl2

740

CHF₂

difluoromethyl radical

chf2

741

HOClO

Chlorous acid

hoclo

742

CH₂F₂

Methane, difluoro-

ch2f2

743

CH₂FCl

fluorochloromethane

ch2fcl

744

CH₂Br₂

dibromomethane

ch2br2

745

CH₂ClI

chloroiodomethane

ch2cli

746

CH₂BrI

bromoiodomethane

ch2bri

747

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

748

CH₂CHF

Ethene, fluoro-

ch2chf

749

CH₂CHF⁺

fluoroethene cation

ch2chf+

750

C₂H₃Cl

Ethene, chloro-

ch2chcl

751

C₂H₃Br

vinyl bromide

c2h3br

752

CH₃OCl

methyl hypochlorite

ch3ocl

753

C₂H₅F

fluoroethane

c2h5f

754

CH₃CH₂Cl

Ethyl chloride

c2h5cl

755

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

756

C₂H₅Br

Ethyl bromide

etbr

757

KrF₂

Krypton difluoride

krf2

758

B₄H₁₀

Tetraborane(10)

b4h10

759

C₄⁺

Carbon tetramer cation

c4+

760

C₄H₂

Diacetylene

c4h2

761

C₂H₃CCH

1-Buten-3-yne

c2h3cch

762

C₄H₄

cyclobutadiene

cbd

763

H₂CCCCH₂

Butatriene

h2cccch2

764

C₄H₆

1-Methylcyclopropene

c3100047

765

C₄H₆

Cyclobutene

c822355

766

C₄H₆

Methylenecyclopropane

c6142730

767

CH₂CCHCH₃

1,2-Butadiene

butad12

768

CH₂CHCHCH₂

1,3-Butadiene

c106990

769

CH₃CCCH₃

2-Butyne

c503173

770

CHCCH₂CH₃

1-Butyne

c107006

771

CH₃CHCHCH₂

methylallyl radical

c4h7

772

C₄H₈

methylcyclopropane

mcp

773

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

774

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

775

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

776

B(CH₃)₃

trimethylborane

bme3

777

Al(CH₃)₃

trimethyl aluminum

tma

778

C(CH₃)₃

Tert-butyl radical

tbutyl

779

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

780

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

781

CH₃CH(CH₃)CH₃

Isobutane

isobutane

782

SiH(CH₃)₃

trimethylsilane

trimsi

783

Li₃N

trilithium nitride

li3n

784

C₂N₂⁺

Cyanogen cation

c2n2+

785

P₄

Phosphorus tetramer

786

HCCCN

Cyanoacetylene

hcccn

787

C₃H₃N

acrylonitrile

ch2chcn

788

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

789

C₂H₅CN

ethyl cyanide

c2h5cn

790

CH₅N₃

Guanidine

guanidine

791

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

792

CH₆N₃⁺

guanidinium

ch6n3+

793

C₃H₇N

Cyclopropylamine

cpram

794

C₃H₇N

Azetidine

azet

795

C₂H₈N₂

Ethylenediamine

ethdiam

796

CH₃NHNHCH₃

dimethyl hydrazine

dmh

797

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

798

N(CH₃)₃

Trimethylamine

trimeam

799

P(CH₃)₃

trimethylphosphine

tmp

800

As(CH₃)₃

trimethyl arsine

tmas

801

Li₂O₂

dilithium dioxide

li2o2

802

Na₂O₂

disodium dioxide

na2o2

803

K₂O₂

dipotassium dioxide

k2o2

804

B₂O₂

Diboron dioxide

b2o2

805

CO₃

Carbon trioxide

co3

806

CO₃^--

carbonate

co3--

807

NO₃

Nitrogen trioxide

no3

808

NO₃⁺

nitrogen trioxide cation

no3+

809

SO₃^-

Sulfur trioxide anion

so3-

810

SO₃^--

Sulfate dianion

so3--

811

SO₃⁺

Sulfur trioxide cation

so3+

812

SeO₃

selenium trioxide

seo3

813

TeO₃

Tellurium trioxide

teo3

814

HCO₃^-

bicarbonate anion

hco3-

815

HNO₃

Nitric acid

hno3

816

HSO₃

Hydroxysulfonyl radical

hso3

817

C₂H₂CO

cyclopropenone

c2h2co

818

HCCCHO

2-propynal

hcccho

819

C₂H₂O₂

Ethanedial

c2h2o2

820

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

821

H₂CO₃

Carbonic acid

h2co3

822

H₂CS₃

thiocarbonic acid

h2cs3

823

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

824

H₂SO₃

Sulfurous acid

h2so3

825

C₂H₃NO

Nitrosoethylene

c2h3no

826

CH₃COO^-

acetate anion

ch3coo-

827

CH₃ONO

Methyl nitrite

ch3ono

828

NH₂COOH

Carbamic acid

nh2cooh

829

H₃BO₃

Boric acid

h3bo3

830

H₃CO₃⁺

carbonic acid, protonated

h3co3+

831

C₃H₄O

2-Propyn-1-ol

c107197

832

C₃H₄O

allenol

c9000071

833

C₃H₄O

Cyclopropanone

cpone

834

C₃H₄O

Methylketene

c6004440

835

CH₂CHCHO

Acrolein

c3h4o

836

NH₂CONH₂⁺

Urea cation

urea+

837

NH₂CSNH₂

Thiourea

thiourea

838

C₂H₄O₂

1,3-dioxetane

c2h4o2

839

CH₃COOH

Acetic acid

ch3cooh

840

CH₃OCHO

methyl formate

ch3ocho

841

CHOCH₂OH

hydroxy acetaldehyde

haa

842

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

843

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

844

HCOOHH₂O

Formic acid water dimer

hcoohh2o

845

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

846

CH₃COCH₂

Acetonyl radical

ch3coch2

847

CH₃CONH₂

Acetamide

acetamide

848

C₂H₅OO

ethylperoxy radical

c2h5oo

849

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

850

C₃H₆O

2-Propen-1-ol

c107186

851

C₃H₆O

Oxetane

oxetane

852

C₃H₆O

Propylene oxide

prox

853

CH₃COCH₃

Acetone

acetone

854

CH₃COCH₃^-

acetone anion

ch3coch3-

855

C₃H₆S

Thietane

thietane

856

C₃H₆S

Thiirane, methyl-

methiirane

857

CH₃CSCH₃

Thioacetone

ch3csch3

858

C₂H₆O₂

1,2-Ethanediol

ethdiol

859

CH₃OOCH₃

dimethylperoxide

dmp

860

CH₃SOCH₃

Dimethyl sulfoxide

dmso

861

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

862

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

863

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

864

HOCH₂CH₂NH₂

monoethanolamine

mea

865

C₃H₇OH

1-Propanol

proh

866

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

867

CH₃OC₂H₅

Ethane, methoxy-

etome

868

C₃H₇SH

1-Propanethiol

prsh

869

CH₃CHSHCH₃

2-Propanethiol

isoprsh

870

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

871

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

872

Na₂F₂

Sodium Fluoride Dimer

na2f2

873

Na₂Cl₂

Disodium dichloride

na2cl2

874

C₂F₂

difluoroacetylene

c2f2

875

C₂Cl₂

dichloroacetylene

c2cl2

876

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

877

ClNO₂

Nitryl chloride

clno2

878

BrONO

Bromine nitrite

brono

879

N₂F₂

(Z)-Difluorodiazene

n2f2_z

880

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

881

CF₂O

Carbonic difluoride

f2co

882

COFCl

Carbonic chloride fluoride

cofcl

883

CCl₂O

Phosgene

cl2co

884

Cl₂CS

Thiophosgene

cl2cs

885

COBr₂

Carbonic dibromide

cobr2

886

BF₃

Borane, trifluoro-

bf3

887

BF₃^-

Borane, trifluoro- anion

bf3-

888

AlF₃

Aluminum trifluoride

alf3

889

BClF₂

Chlorodifluoroborane

bclf2

890

AlF₂Cl

Aluminum chloride difluoride

alclf2

891

ScF₃

Scandium trifluoride

ScF3

892

AlFCl₂

Aluminum dichloride fluoride

alcl2f

893

BCl₃⁺

Boron Trichloride cation

bcl3+

894

GaF₃

Gallium trifluoride

gaf3

895

AlCl₃

Aluminum trichloride

alcl3

896

GaCl₃

Gallium trichloride

gacl3

897

BBr₃

Boron tribromide

bbr3

898

AlBr₃

Aluminum Bromide

albr3

899

ClO₃

Chlorine trioxide

clo3

900

ClO₃^-

chlorate anion

clo3-

901

BrO₃^-

Bromate anion

bro3-

902

CF₃

Trifluoromethyl radical

cf3

903

CF₃^-

Trifluoromethyl anion

cf3-

904

CF₃⁺

Trifluoromethyl cation

cf3+

905

CCl₃

Trichloromethyl radical

ccl3

906

CCl₃^-

Trichloromethyl anion

ccl3-

907

CCl₃⁺

Trichloromethyl cation

ccl3+

908

SiCl₃

trichlorosilyl radical

sicl3

909

SiCl₃⁺

trichlorosilyl cation

sicl3+

910

FOOF

Perfluoroperoxide

foof

911

F₂SO

Thionyl Fluoride

f2so

912

FSSF

Difluorodisulfane

fssf

913

S₂F₂

Thio-thionyl fluoride

s2f2

914

SOCl₂

thionyl chloride

socl2

915

SeOCl₂

selenium oxychloride

seocl2

916

NF₃

Nitrogen trifluoride

nf3

917

NF₃^-

Nitrogen trifluoride anion

nf3-

918

NF₃⁺

Nitrogen trifluoride cation

nf3+

919

PF₃

Phosphorus trifluoride

pf3

920

AsF₃

Arsenic trifluoride

asf3

921

PCl₃

Phosphorus trichloride

pcl3

922

SbF₃

Antimony Trifluoride

sbf3

923

SbCl₃

Antimony Trichloride

sbcl3

924

PBr₃

Phosphorus tribromide

pbr3

925

AsBr₃

Arsenic tribromide

asbr3

926

PI₃

Phosphorus triiodide

pi3

927

ClSSCl

Disulfur dichloride

s2cl2

928

SF₃

Sulfur trifluoride

sf3

929

BrF₃

Bromine trifluoride

brf3

930

IF₃

iodone trifluoride

if3

931

CHF₃

Methane, trifluoro-

chf3

932

CHF₂Cl

difluorochloromethane

chf2cl

933

CHFCl₂

fluorodichloromethane

chfcl2

934

CDCl₃

trichloromethane-d

cdcl3

935

CHCl₃

Chloroform

chcl3

936

CHBrF₂

Methane, bromodifluoro-

chbrf2

937

SiHCl₃

Trichlorosilane

sihcl3

938

CHF₂I

difluoroiodomethane

chf2i

939

CHFClI

fluorochloroiodomethane

chfcli

940

CHCl₂I

dichloroiodomethane

chcl2i

941

CHClBr₂

Methane, dibromochloro-

chclbr2

942

CHBr₃

bromoform

chbr3

943

CHI₃

Iodoform

chi3

944

C₂H₂F₂

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

c2h2f2e

945

C₂H₂F₂

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

c2h2f2z

946

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

947

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

948

CHClCHCl

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

chclchcle

949

CHClCHCl

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

chclchclz

950

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

951

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

952

CH₃COF

Acetyl fluoride

ch3cof

953

CH₂ClCHO

chloroacetaldehyde

ch2clcho

954

CH₃COCl

Acetyl Chloride

ch3cocl

955

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

956

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

957

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

958

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

959

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

960

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

961

CH₂CFCH₃

2-fluoropropene

2fpro

962

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

963

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

964

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

965

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

966

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

967

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

968

CH₃CH₂CH₂Br

n-propyl bromide

prbr

969

CH₃CHBrCH₃

i-propyl bromide

iprbr

970

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

971

C₅H₅

cyclopentadienyl radical

c5h5

972

C₅H₅^-

cylopentadienyl anion

c5h5-

973

C₅H₆

1,3-Cyclopentadiene

c542927

974

C₅H₆

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

c78808

975

C₅H₆

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

c2004695

976

C₅H₆

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

c1574409

977

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

978

C₅H₆

Cyclopropylacetylene

c6746947

979

C₅H₇

1,3-pentadienyl radical

pdyl

980

C₅H₇

cyclopentenyl radical

cpyl

981

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

982

C₅H₈

1,2-Pentadiene

c591957

983

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

984

C₅H₈

1,3-Pentadiene, (E)-

c2004708

985

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

986

C₅H₈

1,4-Pentadiene

c591935

987

C₅H₈

1-pentyne

a1pentyne

988

C₅H₈

2,3-Pentadiene

c591968

989

C₅H₈

Cyclobutane, methylene-

c1120565

990

C₅H₈

Cyclopentene

c142290

991

C₅H₈

Ethenylcyclopropane

c693867

992

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

993

C₅H₁₀

1-Butene, 2-methyl-

c563462

994

C₅H₁₀

2-Butene, 2-methyl-

c513359

995

C₅H₁₀

2-Pentene, (E)-

c646048

996

C₅H₁₀

2-Pentene, (Z)-

c627203

997

C₅H₁₀

Cyclopentane

c287923

998

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

999

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

1000

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

1001

C₅H₁₂

Butane, 2-methyl-

buta2

1002

C₅H₁₂

Pentane

pentane

1003

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1004

Si(CH₃)₄

tetramethylsilane

tms

1005

N₂O₃

Dinitrogen trioxide

n2o3

1006

C₃H₂N₂

Malononitrile

c3h2n2

1007

CH₂N₄

1H-Tetrazole

1htz

1008

C₃H₃N₂

imidazolyl radical

1009

C₃H₃N₂^-

imidizolyl anion

im-

1010

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1011

C₄H₄N

pyrrolide radical

c4h4n

1012

C₄H₄N^-

pyrrolide anion

c4h4n-

1013

C₃H₄N₂

1H-Pyrazole

1hpyraz

1014

C₄H₅N

(E)-2-Butenenitrile

c627269

1015

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1016

C₄H₅N

2H-pyrrole

pyrrole2

1017

C₄H₅N

3H-pyrrole

pyrrole3

1018

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1019

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1020

C₃H₆N₂

3-Aminopropionitrile

c151188

1021

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1022

CH₃CH₂CH₂CN

Butanenitrile

c109740

1023

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1024

C₅H₈

Spiropentane

c157404

1025

C₄H₉N

Cyclobutylamine

cbam

1026

C₄H₉N

Pyrrolidine

pyrrolidine

1027

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1028

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1029

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1030

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1031

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1032

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1033

C₃O₂⁺

Carbon suboxide cation

c3o2+

1034

B₂O₃

diboron trioxide

b2o3

1035

CaCO₃

Calcium Carbonate

caco3

1036

ONONO

Nitrosyl nitrite

onono

1037

PO₄^---

phosphate

po4---

1038

SO₄^--

sulfate

so4--

1039

HOONO₂

peroxy nitric acid

hoono2

1040

HSO₄^-

bisulfate anion

hso4-

1041

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1042

C₃H₂O₂

Propiolic acid

c3h2o2

1043

CHOCOOH

oxo acetic acid

oaa

1044

H₂SO₄

Sulfuric acid

h2so4

1045

H₂SeO₄

Selenic acid

h2seo4

1046

C₃H₃NO

Isoxazole

isox

1047

C₃H₃NO

Oxazole

oxazole

1048

C₃H₃NS

Thiazole

thiazole

1049

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1050

CH₃NO₃

Methyl nitrate

ch3no3

1051

H₃PO₄

Phosphoric Acid

h3po4

1052

C₄H₄O

Furan

furan

1053

C₄H₄O⁺

Furan cation

furan+

1054

C₄H₄S

Thiophene

furans

1055

C₃H₄O₂

β–Propiolactone

beta

1056

C₃H₄O₂

2-Propenoic acid

propenoic2

1057

C₃H₄O₂

Methyl glyoxal

megly

1058

C₃H₄O₂

propanedial

1059

C₃H₄O₂

propenalol

1060

HOCHCCHOH

allenediol

aldiol

1061

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1062

C₂H₄O₃

trioxolane124

triox

1063

HOCH₂COOH

Hydroxyacetic acid

hac

1064

CH₂CHCONH₂

Acrylamide

c79061

1065

CH₅N₃S

Hydrazinecarbothioamide

c79196

1066

H₂NCH₂COOH

Glycine

glycine

1067

C₄H₆O

cis-2-butenal

butenal2c

1068

C₄H₆O

Cyclobutanone

cbutone

1069

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1070

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1071

CH₂CHOCHCH₂

Vinyl ether

vinylether

1072

CHOCHCHCH₃

2-Butenal

butenal2

1073

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1074

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1075

C₂H₆N₂O

Urea, methyl-

c598505

1076

C₃H₆O₂

1,3-Dioxolane

dioxolane

1077

CH₃CH₂COOH

Propanoic Acid

propanoic

1078

CH₃COOCH₃

methyl acetate

aame

1079

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1080

C₃H₇NO

dimethylformamide

dmf

1081

C₃H₇NO

Propanamide

propanam

1082

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1083

C₄H₈O

Cyclobutanol

c2919235

1084

C₄H₈O

Furan, tetrahydro-

thf

1085

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1086

CH₃COCH₂CH₃

2-Butanone

buta2one

1087

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1088

CHOCH₂CH₂CH₃

Butanal

butanal

1089

C₃H₈O₂

1,3-Propanediol

c504632

1090

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1091

C₃H₈O₂

Methane, dimethoxy-

c109875

1092

C₃H₈O₂

Propylene glycol

c57556

1093

C₃H₈S₂

1,3-Propanedithiol

c109808

1094

C₄H₁₀O

1-Butanol

butanol1

1095

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1096

C₄H₁₀O

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

butanol2

1097

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1098

C₄H₁₀O

Ethoxy ethane

etoet

1099

C₄H₁₀O

Propane, 2-methoxy-

c598538

1100

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1101

C₂H₅SC₂H₅

Diethyl sulfide

etset

1102

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1103

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1104

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1105

FNO₃

Fluorine nitrate

fno3

1106

ClONO₂

Chlorine nitrate

clono2

1107

BrONO₂

Bromine nitrate

brono2

1108

TiCl₄

Titanium tetrachloride

ticl4

1109

ClO₄^-

perchlorate anion

clo4-

1110

BF₄^-

tetrafluoroboron anion

bf4-

1111

ClFO₃

Perchloryl fluoride

clfo3

1112

SO₂F₂

Sulfuryl fluoride

so2f2

1113

SO₂Cl₂

Sulfuryl chloride

so2cl2

1114

F₃NO

Nitrogen trifluoride oxide

f3no

1115

F₃PO

Phosphoryl fluoride

pf3o

1116

Cl₃PO

Phosphoryl chloride

pcl3o

1117

CF₄

Carbon tetrafluoride

cf4

1118

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1119

SiF₄

Silicon tetrafluoride

sif4

1120

CF₂Cl₂

difluorodichloromethane

cf2cl2

1121

TiF₄

Titanium tetrafluoride

tif4

1122

CFCl₃

Trichloromonofluoromethane

cfcl3

1123

GeF₄

Germanium tetrafluoride

gef4

1124

CCl₄

Carbon tetrachloride

ccl4

1125

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1126

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1127

SiCl₄

Silane, tetrachloro-

sicl4

1128

CF₃I

trifluoroiodomethane

cf3i

1129

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1130

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1131

GeCl₄

Germanium Tetrachloride

gecl4

1132

CCl₃I

trichloroiodomethane

ccl3i

1133

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1134

CF₂I₂

difluorodiiodomethane

cf2i2

1135

CBr₄

Carbon tetrabromide

cbr4

1136

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1137

CBr₃I

tribromoiododmethane

cbr3i

1138

GeBr₄

Germanium tetrabromide

gebr4

1139

SiI₄

silicon tetraiodide

sii4

1140

SCl₄

Sulfur tetrachloride

scl4

1141

C₂HF₃

Trifluoroethylene

c2hf3

1142

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

1143

CHClCCl₂

Trichloroethylene

chclccl2

1144

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1145

HClO₄

perchloric acid

hclo4

1146

HSO₃F

Fluorosulfonic acid

hso3f

1147

CF₃OH

trifluoromethanol

cf3oh

1148

CHClCCHCl

1,3-dichloroallene

chclcchcl

1149

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

1150

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1151

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

1152

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1153

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1154

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1155

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1156

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1157

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1158

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1159

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1160

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1161

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1162

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1163

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1164

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1165

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1166

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1167

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1168

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1169

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1170

CH₃CClCHCH₃

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

bute2cl2e

1171

CH₃CClCHCH₃

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

bute2cl2z

1172

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1173

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1174

C₄H₉F

1-fluorobutane

butaf1

1175

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1176

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1177

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1178

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1179

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1180

C₆H₂

hexatriyne

c6h2

1181

C₆H₄

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

c6h4e

1182

C₆H₄

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

c6h4z

1183

C₆H₄

Benzyne

benzyne

1184

C₆H₅

phenyl

1185

C₆H₅^-

phenyl anion

phenyl-

1186

C₆H₆

2,4-Hexadiyne

hexadiyne

1187

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1188

C₆H₆

Benzene

benzene

1189

C₆H₆

Trimethylenecycopropane

tmcp

1190

C₆H₆⁺

Benzene cation

c6h6+

1191

C₆H₈

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

c821078

1192

C₆H₈

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

c59660650

1193

C₆H₈

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

hexatri135

1194

C₆H₈

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

hetr234c

1195

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1196

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1197

C₆H₈

3-Methylenecyclopentene

c930267

1198

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1199

C₆H₈

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

c30830207

1200

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1201

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1202

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1203

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1204

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1205

C₆H₁₀

1,5-Hexadiene

c592427

1206

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1207

C₆H₁₀

1-Hexyne

hexyne1

1208

C₆H₁₀

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

hexdi24ee

1209

C₆H₁₀

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

hexdi24ez

1210

C₆H₁₀

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

hexdi24zz

1211

C₆H₁₀

2-Hexyne

c764352

1212

C₆H₁₀

cyclohexene

1213

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1214

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1215

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1216

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1217

C₆H₁₂

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

dmcb12t

1218

C₆H₁₂

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

dmcb13t

1219

C₆H₁₂

(E)-2-Hexene

e2hexene

1220

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1221

C₆H₁₂

(E)-hex-3-ene

e3hexene

1222

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1223

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1224

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1225

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1226

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1227

C₆H₁₂

3-methylenepentane

c760214

1228

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1229

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1230

C₆H₁₂

Cyclohexane

cyclohexane

1231

C₆H₁₂

Cyclopentane, methyl-

c96377

1232

C₆H₁₂

Ethylcyclobutane

c4806615

1233

C₆H₁₂

hex-1-ene

hexene1

1234

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1235

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1236

C₆H₁₄

Hexane

hexane

1237

C₆H₁₄

Pentane, 2-methyl-

penta2

1238

C₆H₁₄

Pentane, 3-methyl-

penta3

1239

C₄N₂

2-Butynedinitrile

c4n2

1240

C₄H₂N₂

Fumaronitrile

c4h2n2

1241

C₂H₂N₄

sym-tetrazine

ttz

1242

C₃H₃N₃

1,3,5-Triazine

triazine135

1243

CH₃N₅

5-Aminotetrazole

c4418615

1244

C₄H₄N₂

1,3-Diazine

diazine13

1245

C₄H₄N₂

Pyrazine

pyrazine

1246

C₄H₄N₂

Pyridazine

pyridazine

1247

C₄H₄N₂

Succinonitrile

c110612

1248

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1249

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1250

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1251

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1252

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1253

C₅H₅N

Pyridine

pyridine

1254

B₃N₃H₆

borazine

1255

C₆H₆

Fulvene

fulvene

1256

C₅H₆N⁺

Pyridinium

c5h6n

1257

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1258

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1259

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1260

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1261

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1262

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1263

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1264

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1265

C₅H₉N

Pentanenitrile

c110598

1266

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1267

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1268

C₅H₁₁N

Cyclopentanamine

cypentam

1269

C₅H₁₁N

Piperidine

piper

1270

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1271

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1272

Li₂CO₃

Lithium Carbonate

li2co3

1273

Na₂CO₃

Sodium Carbonate

na2co3

1274

C₂O₄^--

oxalate anion

c2o4

1275

N₂O₄

Dinitrogen tetroxide

n2o4

1276

C₂H₃NO₃

Oxamic acid

oxamic

1277

C₄H₄O₂

2(5H)-Furanone

furanone

1278

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1279

C₂H₄N₂O₂

Oxalamide

oxalamide

1280

C₂H₄CO₃

Ethylene carbonate

etco3

1281

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1282

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1283

C₂H₄O₄

Formic acid dimer

fadimer

1284

C₄H₅NO

3-Methylisoxazole

isox3m

1285

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1286

C₄H₅NS

4-Methylthiazole

c693958

1287

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1288

C₅H₆O

2-methylfuran

furan2m

1289

C₅H₆O

3-Methylfuran

furan3m

1290

C₅H₆S

Thiophene, 2-methyl-

c554143

1291

C₅H₆S

Thiophene, 3-methyl-

c616444

1292

C₄H₆O₂

2,3-Butanedione

c431038

1293

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1294

C₄H₆O₂

Crotonic Acid

crot

1295

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1296

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1297

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1298

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1299

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1300

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1301

C₄H₆OS

Vinyl sulfoxide

c1115157

1302

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1303

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1304

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1305

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1306

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1307

C₄H₇NO

2-Pyrrolidinone

c616455

1308

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1309

C₄H₇NO

Methacrylamide

c79390

1310

C₄H₇NO

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

c1120645

1311

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1312

C₃H₇ONO

Propyl nitrite

prono

1313

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1314

CH₃CH(NH₂)COOH

Alanine

alanine

1315

CH₃NHCH₂COOH

Sarcosine

sarcosine

1316

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1317

NH₂COOC₂H₅

Urethane

urethane

1318

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1319

C₅H₈O

Cyclopentanone

c120923

1320

C₅H₈O

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

c1487156

1321

C₅H₈O

Methyl cyclopropyl ketone

c765435

1322

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1323

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1324

C₄H₈O₂

1,3-Dioxane

dioxan13

1325

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1326

C₄H₈O₂

1,4-Dioxane

dioxan14

1327

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1328

C₄H₈O₂

Ethyl acetate

c141786

1329

C₄H₈OS

s-Ethyl thioacetate

c625605

1330

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1331

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1332

C₄H₉NO

Butanamide

c541355

1333

C₄H₉NO

Propanamide, 2-methyl-

c563837

1334

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1335

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1336

C₅H₁₀O

2-methylbutyraldehyde

2meba

1337

C₅H₁₀O

2-Pentanone

mpk

1338

C₅H₁₀O

Cyclopentanol

c96413

1339

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1340

C₅H₁₀O

Pentanal

pal

1341

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1342

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1343

C₅H₁₀S

Cyclopentanethiol

c1679078

1344

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1345

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1346

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1347

C₄H₁₀O₂

1,3-Butanediol

budiol13

1348

C₄H₁₀O₂

1,4-Butanediol

budiol14

1349

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1350

C₄H₁₀OS

Diethyl sulfoxide

c70291

1351

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1352

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1353

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1354

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1355

C₅H₁₂O

1-Pentanol

pentanol1

1356

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1357

C₅H₁₂O

2-Pentanol

peol2

1358

C₅H₁₂O

3-Pentanol

pentan3ol

1359

C₅H₁₂O

Butane, 1-methoxy-

meobu

1360

C₅H₁₂O

Propane, 1-ethoxy-

proet

1361

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1362

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1363

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1364

C₅H₁₂S

1-Pentanethiol

c110667

1365

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1366

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1367

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1368

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1369

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1370

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1371

C₅H₁₂S

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

c6163640

1372

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1373

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1374

B₂F₄

Diboron tetrafluoride

b2f4

1375

B₂Cl₄

Diboron tetrachloride

b2cl4

1376

C₂F₄

Tetrafluoroethylene

c2f4

1377

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1378

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1379

C₂FCl₃

fluorotrichloroethene

c2fcl3

1380

C₂Cl₄

Tetrachloroethylene

c2cl4

1381

C₂Br₄

tetrabromoethene

c2br4

1382

CF₃OF

Trifluoromethylhypofluorite

cf3of

1383

PF₅

Phosphorus pentafluoride

pf5

1384

AsF₅

Arsenic pentafluoride

asf5

1385

PCl₅

Phosphorus pentachloride

pcl5

1386

SF₅

Sulfur pentafluoride

sf5

1387

SbCl₅

Antimony pentachloride

sbcl5

1388

BrF₅

bromine pentafluoride

brf5

1389

ClF₅

chlorinepentafluoride

clf5

1390

IF₅

pentafluoroiodine

if5

1391

CF₃CHO

trifluoroacetaldehyde

cf3cho

1392

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1393

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1394

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1395

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1396

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1397

CHCl₂CHCl₂

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

chcl2chcl2

1398

CF₃COOH

trifluoroacetic acid

cf3cooh

1399

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1400

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1401

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1402

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1403

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1404

C₄H₈Cl₂

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

c2211678

1405

C₄H₈Cl₂

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

c4028562

1406

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1407

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1408

C₆H₅CH₂

benzyl radical

benzyl

1409

C₆H₅CH₃

toluene

1410

C₇H₈

cycloheptatriene

cht

1411

C₇H₈

Norbornadiene

norbor

1412

C₇H₈

Quadricyclane

qucy

1413

C₇H₁₂

Norbornane

nor

1414

C₇H₁₄

cycloheptane

c7h14

1415

C₇H₁₆

2-methylhexane

2mhex

1416

C₇H₁₆

3-methylhexane

hex3m

1417

C₇H₁₆

heptane

1418

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1419

C₆H₇N

2-Methylpyridine

1420

C₆H₅NH₂

aniline

1421

C₆H₁₃N

2-Methylpiperidine

pip2m

1422

C₆H₁₃N

cyclohexanamine

cham

1423

C₆H₁₅N

triethylamine

tea

1424

N₂O₅

Dinitrogen pentoxide

n2o5

1425

C₄H₂O₃

Maleic Anhydride

malan

1426

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1427

C₅H₄O₂

furfural

1428

C₆H₅O

phenoxy radical

phenoxy

1429

C₅H₅NO

2(1H)-Pyridinone

c72762006

1430

C₅H₅NO

2(3H)-Pyridinone

c9000048

1431

C₅H₅NO

2(5H)-Pyridinone

c9000037

1432

C₅H₅NO

2-Pyridinol

c109104

1433

C₅H₅NO

3(2H)-Pyridinone

c9000004

1434

C₅H₅NO

3(4H)-Pyridinone

c9000026

1435

C₅H₅NO

3(6H)-Pyridinone

c9000015

1436

C₅H₅NO

3-Pyridinol

c109002

1437

C₅H₅NO

4(1H)-Pryidinone

c9000060

1438

C₅H₅NO

4(3H)-Pryidinone

c9000059

1439

C₅H₅NO

4-Pyridinol

c626642

1440

C₆H₅OH

phenol

1441

C₆H₆O

2,4-Cyclohexadienone

c24599573

1442

C₆H₆O

2,5-Cyclohexadienone

c5664335

1443

C₆H₅SH

Benzenethiol

phsh

1444

HO₂CCHNH₂CH₂OH

Serine

serine

1445

C₅H₈O₂

Acetylacetone

acac

1446

C₄H₈O₂S

Sulfolane

sulfolane

1447

C₇H₁₀

Norbornene

norbornene

1448

CH(C₂H₃)₃

trivinyl methane

tvm

1449

C₆H₁₀O

cyclohexanone

chexo

1450

C₆H₁₂O

hexanal

c6h12o

1451

C₃H₇OC₃H₇

di-n-propyl ether

propr

1452

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1453

PF₆^-

Hexafluorophosphate ion

pf6-

1454

SeF₆

Selenium hexafluoride

sef6

1455

SF₅Cl

sulfur chloropentafluoride

sf5cl

1456

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1457

CF₃CHCl₂

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

cf3chcl2

1458

CHCl₂CClF₂

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

chcl2cclf2

1459

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1460

C₆H₅F

Fluorobenzene

bzf

1461

C₆H₅Cl

chlorobenzene

bzcl

1462

C₆H₅Br

bromobenzene

bzbr

1463

C₈H₆

Calicene

calicene

1464

C₆H₅CCH

phenylacetylene

phac

1465

C₈H₆

benzocyclobutadiene

bcbd

1466

C₈H₆

Pentalene

pentalene

1467

C₆H₅CHCH₂

Styrene

styrene

1468

C₈H₈

cubane

1469

C₈H₈

cyclooctatetraene

cot

1470

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1471

CH₃C₆H₄CH₃

meta-xylene

mxylene

1472

CH₃C₆H₄CH₃

paraxylene

pxylene

1473

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1474

C₈H₁₆

cyclooctane

cyclooct

1475

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1476

C₈H₁₈

Octane

c8h18

1477

C₆H₅CN

phenyl cyanide

phcn

1478

C₆H₁₂N₂

Triethylenediamine

ted

1479

C₄O₄^--

squarate dianion

c4o4--

1480

S₈

Octasulfur

1481

C₆H₄O₂

parabenzoquinone

pbq

1482

C₄H₄N₂O₂

Uracil

uracil

1483

C₆H₅CHO

benzaldehyde

benzal

1484

C₆H₅OCH₃

Anisole

anisole

1485

C₅H₉NO₂

Proline

proline

1486

C₆H₁₂O₂

Methyl pivalate

c598981

1487

C₆H₁₂O₂

Hexanoic acid

hexa

1488

C₄F₄

tetrafluorcyclobutadiene

c4f4

1489

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1490

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1491

CF₂ClCF₂Cl

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

cf2clcf2cl

1492

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1493

CF₂ClCFCl₂

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

cf2clcfcl2

1494

CF₃CCl₃

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

cf3ccl3

1495

C₂F₆

hexafluoroethane

c2f6

1496

IF₇

Iodine heptafluoride

if7

1497

C₆H₄F₂

metadifluorobenzene

mdfb

1498

C₆H₄F₂

orthodifluorobenzene

odfb

1499

C₆H₄F₂

1,4-difluorobenzene

pdfb

1500

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1501

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1502

C₉H₈

Indene

indene

1503

C₉H₈

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

snt

1504

C₉H₁₂

n-propyl benzene

prbz

1505

C₉H₂₀

Nonane

nonane

1506

C(CN)₄

tetracyanomethane

c5n4

1507

C₅H₄N₄

purine

1508

C₈H₇N

Indole

indole

1509

C₃H₃N₃O₃

cyanuric acid

cyanuric

1510

C₆H₅NO₂

Nitrobenzene

c6h5no2

1511

C₆H₅COOH

benzoic acid

benzo

1512

CH₃COC₆H₅

acetophenone

acph

1513

C₃Cl₃N₃

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

c3cl3n3

1514

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1515

C₁₀H₈

Azulene

azu

1516

C₁₀H₁₀

bullvalene

bullv

1517

C₁₀H₁₆

adamantane

1518

C₆N₄

Tetracyanoethylene

tcne

1519

C₆N₄^-

tetracyanoethylene anion

tcne-

1520

C₁₀H₂₂

Decane

decane

1521

C₄F₆

perfluorobutadiene

c4f6

1522

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1523

C₃F₈

perfluoropropane

c3f8

1524

Fe(CO)₅

Iron pentacarbonyl

ipc

1525

Fe(C₅H₅)₂

ferrocene

fecp2

1526

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1527

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1528

C₁₂H₈

Acenaphthylene

acenaph

1529

C₁₂H₈

biphenylene

biph

1530

C₁₂H₁₀

biphenyl

1531

C₁₂H₁₀

Heptalene

heptalene

1532

C₆H₁₂O₆

Inositol

inositol

1533

C₆F₆

hexafluorobenzene

c6f6

1534

C₁₃H₁₀

Fluorene

fluorene

1535

C₁₄H₁₀

Anthracene

anth

1536

C₁₄H₁₀

Phenanthrene

phenanthrene

1537

C₁₄H₁₄

Bibenzyl

bibenzyl

1538

C₁₂H₁₀N₂

azobenzene

1539

C₆H₅COC₆H₅

benzophenone

1540

C₁₆H₁₀

Pyrene

pyrene

1541

C₁₈H₁₂

Tetracene

tetracene

1542

C₁₉H₁₆

Triphenylmethane

tpm

1543

C₂₄H₁₂

Coronene

coronene

1544

C₆₀

Buckminsterfullerene

c60

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