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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XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for TPSSh/3-21G*

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	6.674
C60	Buckminsterfullerene	66.027	79.000	-12.973
ClF3	Chlorine trifluoride	2.605	7.483	-4.879
SiH3Cl	chlorosilane	4.280	9.113	-4.834
ClF3	Chlorine trifluoride	3.033	7.483	-4.451
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	13.684	17.886	-4.202
NaLi	lithium sodium	36.028	39.999	-3.971
(CH3)3CC(CH3)3	tetramethylbutane	11.978	15.610	-3.632
C10H8	naphthalene	13.769	17.400	-3.631
C10H22	Decane	15.736	19.100	-3.364
CSe2	Carbon diselenide	7.960	11.269	-3.309
C9H20	Nonane	14.137	17.370	-3.233
C6H5CHO	benzaldehyde	9.680	12.800	-3.121
AsCl3	Arsenous trichloride	8.284	11.370	-3.086
CH2Br2	dibromomethane	5.831	8.680	-2.849
BCl3	Borane, trichloro-	5.880	8.700	-2.820
CS2	Carbon disulfide	5.947	8.749	-2.802
C6H4Cl2	1,3-dichlorobenzene	10.976	13.729	-2.753
As4	Arsenic tetramer	14.574	17.293	-2.719
HCCCl	Chloroacetylene	3.425	6.070	-2.645
CCl4	Carbon tetrachloride	7.380	10.002	-2.622
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	5.786	8.401	-2.615
C6H12	hex-1-ene	9.138	11.650	-2.512
C6H6	Benzene	7.506	9.959	-2.453
C2H6O2S	Dimethyl sulfone	5.950	8.401	-2.451
CH2Cl2	Methylene chloride	4.248	6.659	-2.411
C4H5N	Pyrrole	5.530	7.940	-2.410
CHCl3	Chloroform	5.784	8.129	-2.345
Si2H6	disilane	7.082	9.410	-2.328
CH2ClCH2Cl	Ethane, 1,2-dichloro-	5.692	8.000	-2.308
Br2	Bromine diatomic	4.135	6.431	-2.296
C5H10O	3-Pentanone	7.684	9.930	-2.246
CH3SCH3	Dimethyl sulfide	5.342	7.550	-2.208
C4H4O	Furan	5.030	7.230	-2.200
N2O4	Dinitrogen tetroxide	4.309	6.495	-2.186
CH3CH2CH2CN	Butanenitrile	6.243	8.400	-2.157
CHCCH2CH3	1-Butyne	5.263	7.410	-2.147
CH3CH2SH	ethanethiol	5.266	7.380	-2.114
BrCN	Cyanogen bromide	3.711	5.824	-2.113
C3H4N2	1H-Imidazole	5.002	7.090	-2.088
CH3CH2SH	ethanethiol	5.295	7.380	-2.085
C2H4S	Thiirane	4.825	6.910	-2.085
BeH2	beryllium dihydride	2.276	4.340	-2.065
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.451	6.499	-2.049
CF3Br	Bromotrifluoromethane	3.605	5.650	-2.046
C5H8O	Cyclopentanone	7.207	9.250	-2.043
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.458	6.499	-2.041
C2H5Br	Ethyl bromide	5.239	7.280	-2.041
CH3SOCH3	Dimethyl sulfoxide	5.930	7.969	-2.039
NH2CH2CH2CH3	1-Propanamine	5.664	7.700	-2.036
CF2Cl2	difluorodichloromethane	4.354	6.370	-2.016
Cl2	Chlorine diatomic	2.598	4.610	-2.012
C4H2	Diacetylene	4.801	6.811	-2.010
CH3Br	methyl bromide	3.604	5.610	-2.006
C4H10O	Methyl propyl ether	6.880	8.860	-1.980
CH2CHCHO	Acrolein	4.419	6.379	-1.960
SeF6	Selenium hexafluoride	3.372	5.320	-1.948
CH2ClCH2OH	2-Chloroethanol	4.950	6.880	-1.930
H2Se	Hydrogen selenide	2.843	4.770	-1.927
N2	Nitrogen diatomic	-0.188	1.710	-1.898
SF6	Sulfur Hexafluoride	2.601	4.490	-1.889
CH3CCH	propyne	3.662	5.550	-1.888
P	Phosphorus atom	1.760	3.630	-1.870
CH2CHCH2CH3	1-Butene	5.961	7.830	-1.869
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.181	8.049	-1.868
CH2CHCHO	Acrolein	4.566	6.379	-1.814
C4H8O2	Ethyl acetate	6.817	8.620	-1.803
CF3Cl	Methane, chlorotrifluoro-	2.863	4.650	-1.787
C4H10O	Ethoxy ethane	6.953	8.730	-1.777
CH3CH2CH2CH3	Butane	6.274	8.020	-1.746
OCS	Carbonyl sulfide	3.358	5.090	-1.732
AsH3	Arsine	3.764	5.468	-1.704
CH2CO	Ketene	2.705	4.400	-1.695
HBr	hydrogen bromide	1.922	3.616	-1.694
CF3CHF2	pentafluoroethane	2.940	4.623	-1.684
CH3CH2CHO	Propanal	4.700	6.350	-1.650
HCOOC2H5	Ethyl formate	5.256	6.880	-1.624
CH2CHCH3	Propene	4.378	5.990	-1.611
H2S	Hydrogen sulfide	2.031	3.631	-1.599
H2S	Hydrogen sulfide	2.034	3.631	-1.597
C2H2	Acetylene	1.892	3.487	-1.595
C2N2	Cyanogen	3.439	5.015	-1.576
SiH4	Silane	3.203	4.777	-1.575
SiH4	Silane	3.203	4.777	-1.574
C3F6	hexafluoropropene	4.265	5.838	-1.573
C2H5CN	ethyl cyanide	4.668	6.240	-1.572
CH3Cl	Methyl chloride	2.862	4.416	-1.553
CH3Cl	Methyl chloride	2.863	4.416	-1.553
CH3COCH3	Acetone	4.724	6.270	-1.546
Xe	Xenon atom	2.464	4.005	-1.541
C3H6O3	1,3,5-Trioxane	5.479	7.020	-1.541
CH2CCH2	allene	4.188	5.690	-1.502
CH3SH	Methanethiol	3.688	5.186	-1.499
CH3SH	Methanethiol	3.690	5.186	-1.496
C3H6	Cyclopropane	4.167	5.640	-1.473
C3H7OH	1-Propanol	5.208	6.670	-1.462
C2H4	Ethylene	2.729	4.188	-1.459
N2H4	Hydrazine	2.014	3.460	-1.446
SO2	Sulfur dioxide	2.454	3.882	-1.429
CH3NO2	Methane, nitro-	3.372	4.800	-1.428
O3	Ozone	1.663	3.079	-1.416
CH3OCH3	Dimethyl ether	3.746	5.160	-1.414
SO3	Sulfur trioxide	2.891	4.297	-1.406
PF5	Phosphorus pentafluoride	2.251	3.650	-1.398
CH3CH2OH	Ethanol	3.728	5.112	-1.385
GeF4	Germanium tetrafluoride	2.696	4.050	-1.354
HCl	Hydrogen chloride	1.189	2.515	-1.325
PH3	Phosphine	2.955	4.237	-1.282
PH3	Phosphine	2.959	4.237	-1.277
NO2	Nitrogen dioxide	1.640	2.910	-1.270
NO2	Nitrogen dioxide	1.640	2.910	-1.270
N2O	Nitrous oxide	1.770	2.998	-1.228
N2O	Nitrous oxide	1.770	2.998	-1.227
C2H4O	Ethylene oxide	3.205	4.431	-1.226
CHF3	Methane, trifluoro-	1.584	2.801	-1.217
HCOOH	Formic acid	2.121	3.319	-1.198
HCOOH	Formic acid	2.121	3.319	-1.198
C3H8	Propane	4.748	5.921	-1.173
C3H8	Propane	4.749	5.921	-1.173
CH3CN	Acetonitrile	3.127	4.280	-1.152
HCOOH	Formic acid	2.178	3.319	-1.142
CH3NH2	methyl amine	2.619	3.754	-1.135
CH3NH2	methyl amine	2.619	3.754	-1.134
CH2F2	Methane, difluoro-	1.661	2.761	-1.100
NH3	Ammonia	1.010	2.103	-1.093
NH3	Ammonia	1.010	2.103	-1.092
B2H6	Diborane	4.043	5.115	-1.073
B2H6	Diborane	4.045	5.115	-1.070
NF3	Nitrogen trifluoride	1.742	2.810	-1.068
HCN	Hydrogen cyanide	1.535	2.593	-1.059
HCN	Hydrogen cyanide	1.535	2.593	-1.058
H2CO	Formaldehyde	1.721	2.770	-1.049
CH3OH	Methyl alcohol	2.182	3.210	-1.027
CH3OH	Methyl alcohol	2.183	3.210	-1.027
CH3CHO	Acetaldehyde	3.266	4.278	-1.012
C2H6	Ethane	3.248	4.226	-0.979
C2H6	Ethane	3.248	4.226	-0.978
CO2	Carbon dioxide	1.557	2.507	-0.950
GeH4	Germane	3.889	4.770	-0.881
GeH4	Germane	3.892	4.770	-0.878
H2O	Water	0.638	1.501	-0.863
H2O	Water	0.638	1.501	-0.863
CH3F	Methyl fluoride	1.718	2.540	-0.822
CH3F	Methyl fluoride	1.718	2.540	-0.822
NO	Nitric oxide	0.891	1.698	-0.807
O2	Oxygen diatomic	0.802	1.562	-0.760
O2	Oxygen diatomic	0.802	1.562	-0.760
CH4	Methane	1.732	2.448	-0.716
CH4	Methane	1.733	2.448	-0.715
CO	Carbon monoxide	1.258	1.953	-0.695
N2	Nitrogen diatomic	1.031	1.710	-0.679
N2	Nitrogen diatomic	1.031	1.710	-0.679
F2	Fluorine diatomic	0.484	1.160	-0.676
HF	Hydrogen fluoride	0.262	0.800	-0.538
Ne	Neon atom	0.018	0.381	-0.363
C10H8	Azulene	15.173	15.520	-0.347
CaO	Calcium monoxide	13.675	2.841	10.834
K	Potassium atom	54.917	43.400	11.517