National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for B2PLYP=FULL/6-31G*

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	6.983
NaLi	lithium sodium	31.692	39.999	-8.308
SiH3Cl	chlorosilane	4.369	9.113	-4.744
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	13.947	17.886	-3.939
ClF3	Chlorine trifluoride	3.611	7.483	-3.872
C24H12	Coronene	38.885	42.499	-3.615
(CH3)3CC(CH3)3	tetramethylbutane	12.273	15.610	-3.336
C10H22	Decane	15.972	19.100	-3.128
C9H20	Nonane	14.363	17.370	-3.007
C10H8	naphthalene	14.445	17.400	-2.955
CSe2	Carbon diselenide	8.429	11.269	-2.840
AsCl3	Arsenous trichloride	8.564	11.370	-2.806
BCl3	Borane, trichloro-	5.898	8.700	-2.802
CCl4	Carbon tetrachloride	7.284	10.002	-2.718
C6H5CHO	benzaldehyde	10.279	12.800	-2.521
N2	Nitrogen diatomic	-0.723	1.710	-2.433
CS2	Carbon disulfide	6.321	8.749	-2.427
HCCCl	Chloroacetylene	3.648	6.070	-2.422
As4	Arsenic tetramer	14.876	17.293	-2.417
CH2Br2	dibromomethane	6.287	8.680	-2.394
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.027	8.401	-2.373
CHCl3	Chloroform	5.762	8.129	-2.367
CH2Cl2	Methylene chloride	4.294	6.659	-2.365
C6H4Cl2	1,3-dichlorobenzene	11.378	13.729	-2.352
C6H12	hex-1-ene	9.364	11.650	-2.286
Si2H6	disilane	7.147	9.410	-2.262
CH3SCH3	Dimethyl sulfide	5.546	7.550	-2.004
C2H6O2S	Dimethyl sulfone	6.407	8.401	-1.993
C6H6	Benzene	7.988	9.959	-1.971
C4H5N	Pyrrole	5.973	7.940	-1.967
C5H10O	3-Pentanone	7.975	9.930	-1.955
CH3CH2SH	ethanethiol	5.460	7.380	-1.920
CH3CH2SH	ethanethiol	5.460	7.380	-1.920
CHCCH2CH3	1-Butyne	5.504	7.410	-1.906
Cl2	Chlorine diatomic	2.706	4.610	-1.904
CH3CH2CH2CN	Butanenitrile	6.504	8.400	-1.896
C2H4S	Thiirane	5.021	6.910	-1.889
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.612	6.499	-1.888
CH3CH2SH	ethanethiol	5.492	7.380	-1.887
C4H10O	Methyl propyl ether	7.009	8.860	-1.851
P	Phosphorus atom	1.787	3.630	-1.843
NH2CH2CH2CH3	1-Propanamine	5.875	7.700	-1.825
CH2ClCH2OH	2-Chloroethanol	5.065	6.880	-1.815
CF2Cl2	difluorodichloromethane	4.561	6.370	-1.809
C4H4O	Furan	5.422	7.230	-1.808
C5H10	Cyclopentane	7.364	9.170	-1.806
C5H8O	Cyclopentanone	7.458	9.250	-1.791
CH3SOCH3	Dimethyl sulfoxide	6.223	7.969	-1.746
BrCN	Cyanogen bromide	4.077	5.824	-1.746
Br2	Bromine diatomic	4.706	6.431	-1.725
C2H5Br	Ethyl bromide	5.557	7.280	-1.723
H2Se	Hydrogen selenide	3.055	4.770	-1.715
CH3Br	methyl bromide	3.902	5.610	-1.708
C4H2	Diacetylene	5.143	6.811	-1.668
C3H4N2	1H-Imidazole	5.424	7.090	-1.666
C4H10O	Ethoxy ethane	7.069	8.730	-1.661
CH3CCH	propyne	3.890	5.550	-1.660
CH2CHCH2CH3	1-Butene	6.171	7.830	-1.659
C4H10O	1-Butanol	6.922	8.570	-1.648
CH2CHCHO	Acrolein	4.746	6.379	-1.633
CH3CH(CH3)CH3	Isobutane	6.401	8.009	-1.608
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.458	8.049	-1.592
CH3CH2CH2CH3	Butane	6.434	8.020	-1.585
CH3CH2COOH	Propanoic Acid	5.387	6.960	-1.573
C4H8O2	Ethyl acetate	7.056	8.620	-1.564
SiH4	Silane	3.246	4.777	-1.532
AsH3	Arsine	3.939	5.468	-1.529
SiH4	Silane	3.250	4.777	-1.528
N2O4	Dinitrogen tetroxide	4.983	6.495	-1.512
CH2CHCHO	Acrolein	4.890	6.379	-1.489
CF3Br	Bromotrifluoromethane	4.167	5.650	-1.483
H2S	Hydrogen sulfide	2.148	3.631	-1.482
H2S	Hydrogen sulfide	2.149	3.631	-1.482
CH3Cl	Methyl chloride	2.948	4.416	-1.467
CH3Cl	Methyl chloride	2.949	4.416	-1.467
CF3Cl	Methane, chlorotrifluoro-	3.225	4.650	-1.425
CH2CHCH3	Propene	4.570	5.990	-1.420
HBr	hydrogen bromide	2.198	3.616	-1.418
CH3CH2CHO	Propanal	4.960	6.350	-1.390
C2H2	Acetylene	2.119	3.487	-1.368
OCS	Carbonyl sulfide	3.730	5.090	-1.360
HCOOC2H5	Ethyl formate	5.523	6.880	-1.357
CH2CO	Ketene	3.052	4.400	-1.347
CH3SH	Methanethiol	3.854	5.186	-1.333
CH3SH	Methanethiol	3.854	5.186	-1.332
C2H5CN	ethyl cyanide	4.918	6.240	-1.322
CH3COCH3	Acetone	4.956	6.270	-1.313
C3H7OH	1-Propanol	5.362	6.670	-1.308
C3H6	Cyclopropane	4.335	5.640	-1.305
C3H6O3	1,3,5-Trioxane	5.723	7.020	-1.296
CH3OCH3	Dimethyl ether	3.872	5.160	-1.288
C2H4	Ethylene	2.905	4.188	-1.282
C2H4	Ethylene	2.905	4.188	-1.282
HCl	Hydrogen chloride	1.251	2.515	-1.264
HCl	Hydrogen chloride	1.252	2.515	-1.263
CH3CH2OH	Ethanol	3.851	5.112	-1.261
SeF6	Selenium hexafluoride	4.071	5.320	-1.249
N2H4	Hydrazine	2.219	3.460	-1.241
CH2CCH2	allene	4.457	5.690	-1.233
PH3	Phosphine	3.006	4.237	-1.231
PH3	Phosphine	3.007	4.237	-1.230
C2N2	Cyanogen	3.812	5.015	-1.203
O3	Ozone	1.910	3.079	-1.169
CHONH2	formamide	2.932	4.080	-1.147
CF3CHF2	pentafluoroethane	3.487	4.623	-1.136
CH3NO2	Methane, nitro-	3.688	4.800	-1.111
C2H4O	Ethylene oxide	3.351	4.431	-1.080
B2H6	Diborane	4.063	5.115	-1.052
B2H6	Diborane	4.064	5.115	-1.052
C3H8	Propane	4.887	5.921	-1.034
C3H8	Propane	4.888	5.921	-1.034
CH3NH2	methyl amine	2.781	3.754	-0.973
CH3NH2	methyl amine	2.781	3.754	-0.972
SF6	Sulfur Hexafluoride	3.523	4.490	-0.967
SO2	Sulfur dioxide	2.925	3.882	-0.957
CH3CN	Acetonitrile	3.359	4.280	-0.921
NO2	Nitrogen dioxide	1.994	2.910	-0.916
NO2	Nitrogen dioxide	1.994	2.910	-0.916
CH3OH	Methyl alcohol	2.294	3.210	-0.915
CH3OH	Methyl alcohol	2.294	3.210	-0.915
C3F6	hexafluoropropene	4.929	5.838	-0.910
HCOOH	Formic acid	2.410	3.319	-0.909
HCOOH	Formic acid	2.410	3.319	-0.909
GeF4	Germanium tetrafluoride	3.155	4.050	-0.894
NH3	Ammonia	1.211	2.103	-0.892
NH3	Ammonia	1.211	2.103	-0.892
C2H6	Ethane	3.355	4.226	-0.871
C2H6	Ethane	3.355	4.226	-0.871
SO3	Sulfur trioxide	3.431	4.297	-0.867
HCN	Hydrogen cyanide	1.731	2.593	-0.862
HCN	Hydrogen cyanide	1.732	2.593	-0.861
HCOOH	Formic acid	2.460	3.319	-0.860
H2CO	Formaldehyde	1.923	2.770	-0.847
H2CO	Formaldehyde	1.924	2.770	-0.845
CH2F2	Methane, difluoro-	1.922	2.761	-0.839
CHF3	Methane, trifluoro-	1.967	2.801	-0.834
N2O	Nitrous oxide	2.170	2.998	-0.828
N2O	Nitrous oxide	2.171	2.998	-0.827
NF3	Nitrogen trifluoride	1.986	2.810	-0.823
CH3CHO	Acetaldehyde	3.480	4.278	-0.798
H2O	Water	0.761	1.501	-0.740
H2O	Water	0.761	1.501	-0.740
PF5	Phosphorus pentafluoride	2.928	3.650	-0.722
CH3F	Methyl fluoride	1.874	2.540	-0.666
CH3F	Methyl fluoride	1.875	2.540	-0.665
CH4	Methane	1.813	2.448	-0.635
GeH4	Germane	4.135	4.770	-0.635
CH4	Methane	1.814	2.448	-0.634
GeH4	Germane	4.137	4.770	-0.633
CO2	Carbon dioxide	1.891	2.507	-0.616
CO2	Carbon dioxide	1.891	2.507	-0.616
NO	Nitric oxide	1.131	1.698	-0.567
NO	Nitric oxide	1.131	1.698	-0.567
O2	Oxygen diatomic	1.025	1.562	-0.537
O2	Oxygen diatomic	1.025	1.562	-0.537
CO	Carbon monoxide	1.420	1.953	-0.533
N2	Nitrogen diatomic	1.263	1.710	-0.447
N2	Nitrogen diatomic	1.263	1.710	-0.447
HF	Hydrogen fluoride	0.418	0.800	-0.382
HF	Hydrogen fluoride	0.419	0.800	-0.382
F2	Fluorine diatomic	0.784	1.160	-0.377
C10H8	Azulene	15.974	15.520	0.454
CaO	Calcium monoxide	9.200	2.841	6.359