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 TPSSh/6-311G*

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.578
NaLi	lithium sodium	35.247	39.999	-4.752
C60	Buckminsterfullerene	74.431	79.000	-4.569
ClF3	Chlorine trifluoride	3.077	7.483	-4.406
SiH3Cl	chlorosilane	4.818	9.113	-4.295
ClF3	Chlorine trifluoride	3.628	7.483	-3.855
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	15.312	17.886	-2.574
CS2	Carbon disulfide	6.200	8.749	-2.548
CH2Br2	dibromomethane	6.168	8.680	-2.512
CSe2	Carbon diselenide	8.758	11.269	-2.511
AsCl3	Arsenous trichloride	8.895	11.370	-2.475
BCl3	Borane, trichloro-	6.400	8.700	-2.300
CCl4	Carbon tetrachloride	7.728	10.002	-2.274
Br2	Bromine diatomic	4.233	6.431	-2.198
CH2Cl2	Methylene chloride	4.494	6.659	-2.165
HCCCl	Chloroacetylene	3.955	6.070	-2.114
CHCl3	Chloroform	6.087	8.129	-2.042
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.362	8.401	-2.038
Cl2	Chlorine diatomic	2.610	4.610	-2.000
(CH3)3CC(CH3)3	tetramethylbutane	13.618	15.610	-1.992
P	Phosphorus atom	1.778	3.630	-1.852
CH3Br	methyl bromide	3.824	5.610	-1.786
CH2ClCH2Cl	Ethane, 1,2-dichloro-	6.216	8.000	-1.785
BrCN	Cyanogen bromide	4.056	5.824	-1.767
BeH2	beryllium dihydride	2.597	4.340	-1.743
CF2Cl2	difluorodichloromethane	4.638	6.370	-1.733
C10H8	naphthalene	15.672	17.400	-1.728
HBr	hydrogen bromide	1.934	3.616	-1.682
C6H5CHO	benzaldehyde	11.122	12.800	-1.678
CF3Br	Bromotrifluoromethane	4.017	5.650	-1.633
C2H4S	Thiirane	5.290	6.910	-1.620
CH3SCH3	Dimethyl sulfide	5.939	7.550	-1.611
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.891	6.499	-1.609
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.914	6.499	-1.586
H2Se	Hydrogen selenide	3.185	4.770	-1.585
C9H20	Nonane	15.797	17.370	-1.573
N2O4	Dinitrogen tetroxide	4.953	6.495	-1.542
C10H22	Decane	17.572	19.100	-1.527
C2H5Br	Ethyl bromide	5.770	7.280	-1.510
C2H6O2S	Dimethyl sulfone	6.925	8.401	-1.476
As4	Arsenic tetramer	15.825	17.293	-1.468
CH3CH2SH	ethanethiol	5.915	7.380	-1.465
OCS	Carbonyl sulfide	3.630	5.090	-1.460
CH2ClCH2OH	2-Chloroethanol	5.423	6.880	-1.457
Si2H6	disilane	7.959	9.410	-1.450
C6H4Cl2	1,3-dichlorobenzene	12.284	13.729	-1.445
CF3Cl	Methane, chlorotrifluoro-	3.214	4.650	-1.437
H2S	Hydrogen sulfide	2.217	3.631	-1.414
H2S	Hydrogen sulfide	2.218	3.631	-1.412
CH3CH2SH	ethanethiol	6.018	7.380	-1.362
C4H5N	Pyrrole	6.586	7.940	-1.354
CH3Cl	Methyl chloride	3.063	4.416	-1.353
CH3Cl	Methyl chloride	3.064	4.416	-1.352
CH3CH2CH2CN	Butanenitrile	7.071	8.400	-1.329
C4H4O	Furan	5.930	7.230	-1.300
C6H12	hex-1-ene	10.352	11.650	-1.298
CHCCH2CH3	1-Butyne	6.113	7.410	-1.297
C6H6	Benzene	8.709	9.959	-1.251
HCl	Hydrogen chloride	1.269	2.515	-1.246
CH3CCH	propyne	4.314	5.550	-1.236
C5H10O	3-Pentanone	8.708	9.930	-1.222
NH2CH2CH2CH3	1-Propanamine	6.493	7.700	-1.206
CH2CHCHO	Acrolein	5.180	6.379	-1.199
C4H10O	Methyl propyl ether	7.662	8.860	-1.198
O3	Ozone	1.894	3.079	-1.185
CH3SOCH3	Dimethyl sulfoxide	6.795	7.969	-1.175
AsH3	Arsine	4.298	5.468	-1.170
C5H8O	Cyclopentanone	8.094	9.250	-1.156
C3H4N2	1H-Imidazole	5.938	7.090	-1.152
CH2CO	Ketene	3.271	4.400	-1.129
CH3SH	Methanethiol	4.075	5.186	-1.111
CH3SH	Methanethiol	4.077	5.186	-1.109
CF3CHF2	pentafluoroethane	3.528	4.623	-1.095
SiH4	Silane	3.703	4.777	-1.075
SiH4	Silane	3.705	4.777	-1.073
C2H2	Acetylene	2.425	3.487	-1.062
CH2CHCHO	Acrolein	5.335	6.379	-1.044
SF6	Sulfur Hexafluoride	3.448	4.490	-1.042
N2H4	Hydrazine	2.424	3.460	-1.037
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	7.036	8.049	-1.014
C4H2	Diacetylene	5.814	6.811	-0.997
CH2CHCH2CH3	1-Butene	6.840	7.830	-0.990
C4H8O2	Ethyl acetate	7.633	8.620	-0.987
SO2	Sulfur dioxide	2.895	3.882	-0.987
C4H10O	Ethoxy ethane	7.752	8.730	-0.978
CH3OCH3	Dimethyl ether	4.183	5.160	-0.977
HCOOC2H5	Ethyl formate	5.913	6.880	-0.967
CH3NO2	Methane, nitro-	3.840	4.800	-0.960
CH3CH2CHO	Propanal	5.395	6.350	-0.955
C2H4	Ethylene	3.235	4.188	-0.953
SeF6	Selenium hexafluoride	4.371	5.320	-0.949
C2N2	Cyanogen	4.069	5.015	-0.945
NO2	Nitrogen dioxide	1.973	2.910	-0.937
NO2	Nitrogen dioxide	1.973	2.910	-0.937
CH3CH2CH2CH3	Butane	7.089	8.020	-0.931
CH3CH2OH	Ethanol	4.182	5.112	-0.930
CH2CHCH3	Propene	5.061	5.990	-0.929
C3H6O3	1,3,5-Trioxane	6.092	7.020	-0.927
C2H5CN	ethyl cyanide	5.326	6.240	-0.914
NF3	Nitrogen trifluoride	1.911	2.810	-0.899
C3H6	Cyclopropane	4.751	5.640	-0.889
SO3	Sulfur trioxide	3.425	4.297	-0.872
C2H4O	Ethylene oxide	3.559	4.431	-0.872
PH3	Phosphine	3.375	4.237	-0.862
PH3	Phosphine	3.377	4.237	-0.860
CHF3	Methane, trifluoro-	1.951	2.801	-0.850
N2O	Nitrous oxide	2.150	2.998	-0.848
N2O	Nitrous oxide	2.150	2.998	-0.848
GeF4	Germanium tetrafluoride	3.211	4.050	-0.839
CH3COCH3	Acetone	5.436	6.270	-0.834
CH2F2	Methane, difluoro-	1.929	2.761	-0.832
C3H7OH	1-Propanol	5.850	6.670	-0.820
PF5	Phosphorus pentafluoride	2.860	3.650	-0.790
HCOOH	Formic acid	2.535	3.319	-0.784
HCOOH	Formic acid	2.535	3.319	-0.784
CH2CCH2	allene	4.911	5.690	-0.779
C3F6	hexafluoropropene	5.062	5.838	-0.777
CH3OH	Methyl alcohol	2.441	3.210	-0.769
CH3OH	Methyl alcohol	2.441	3.210	-0.768
NH3	Ammonia	1.352	2.103	-0.751
NH3	Ammonia	1.352	2.103	-0.751
H2CO	Formaldehyde	2.021	2.770	-0.749
HCOOH	Formic acid	2.585	3.319	-0.734
CH3NH2	methyl amine	3.022	3.754	-0.732
CH3NH2	methyl amine	3.022	3.754	-0.732
HCN	Hydrogen cyanide	1.890	2.593	-0.704
HCN	Hydrogen cyanide	1.890	2.593	-0.704
H2O	Water	0.810	1.501	-0.691
H2O	Water	0.810	1.501	-0.691
CH3CN	Acetonitrile	3.620	4.280	-0.659
CO2	Carbon dioxide	1.891	2.507	-0.616
CH3F	Methyl fluoride	1.930	2.540	-0.609
CH3F	Methyl fluoride	1.931	2.540	-0.609
O2	Oxygen diatomic	0.982	1.562	-0.580
O2	Oxygen diatomic	0.982	1.562	-0.580
NO	Nitric oxide	1.120	1.698	-0.578
B2H6	Diborane	4.546	5.115	-0.570
B2H6	Diborane	4.547	5.115	-0.568
C2H6	Ethane	3.675	4.226	-0.551
C2H6	Ethane	3.675	4.226	-0.551
C3H8	Propane	5.385	5.921	-0.537
C3H8	Propane	5.386	5.921	-0.536
F2	Fluorine diatomic	0.663	1.160	-0.497
CH3CHO	Acetaldehyde	3.793	4.278	-0.486
CH4	Methane	1.967	2.448	-0.481
CH4	Methane	1.967	2.448	-0.481
CO	Carbon monoxide	1.519	1.953	-0.434
HF	Hydrogen fluoride	0.373	0.800	-0.428
N2	Nitrogen diatomic	1.291	1.710	-0.419
N2	Nitrogen diatomic	1.291	1.710	-0.419
GeH4	Germane	4.436	4.770	-0.334
GeH4	Germane	4.437	4.770	-0.333
Ne	Neon atom	0.083	0.381	-0.298
N2	Nitrogen diatomic	1.561	1.710	-0.149
C10H8	Azulene	17.115	15.520	1.595
CaO	Calcium monoxide	6.812	2.841	3.972
K	Potassium atom	58.406	43.400	15.006