National Institute of Standards and Technology

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

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
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XVI	Bibliographic data
XVII	Ion data
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/cc-pVDZ

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.500
C60	Buckminsterfullerene	73.072	79.000	-5.928
NaLi	lithium sodium	35.106	39.999	-4.893
ClF3	Chlorine trifluoride	2.950	7.483	-4.533
SiH3Cl	chlorosilane	4.977	9.113	-4.136
ClF3	Chlorine trifluoride	3.448	7.483	-4.035
CSe2	Carbon diselenide	7.975	11.269	-3.294
AsCl3	Arsenous trichloride	8.436	11.370	-2.934
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	15.084	17.886	-2.802
CS2	Carbon disulfide	6.004	8.749	-2.744
BCl3	Borane, trichloro-	5.997	8.700	-2.702
CH2Br2	dibromomethane	6.010	8.680	-2.670
CCl4	Carbon tetrachloride	7.494	10.002	-2.508
As4	Arsenic tetramer	14.914	17.293	-2.379
Br2	Bromine diatomic	4.173	6.431	-2.259
CH2Cl2	Methylene chloride	4.421	6.659	-2.238
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.167	8.401	-2.234
CHCl3	Chloroform	5.921	8.129	-2.208
HCCCl	Chloroacetylene	3.915	6.070	-2.154
(CH3)3CC(CH3)3	tetramethylbutane	13.544	15.610	-2.065
Cl2	Chlorine diatomic	2.662	4.610	-1.948
CH2ClCH2Cl	Ethane, 1,2-dichloro-	6.074	8.000	-1.927
BrCN	Cyanogen bromide	3.933	5.824	-1.891
H2Se	Hydrogen selenide	2.902	4.770	-1.868
CF2Cl2	difluorodichloromethane	4.521	6.370	-1.850
CH3Br	methyl bromide	3.786	5.610	-1.824
C10H8	naphthalene	15.584	17.400	-1.816
C6H5CHO	benzaldehyde	11.028	12.800	-1.772
BeH2	beryllium dihydride	2.571	4.340	-1.769
CF3Br	Bromotrifluoromethane	3.895	5.650	-1.755
N2O4	Dinitrogen tetroxide	4.745	6.495	-1.750
C2H4S	Thiirane	5.188	6.910	-1.722
HBr	hydrogen bromide	1.916	3.616	-1.700
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.808	6.499	-1.691
P	Phosphorus atom	1.943	3.630	-1.687
C6H4Cl2	1,3-dichlorobenzene	12.062	13.729	-1.667
CH3SCH3	Dimethyl sulfide	5.887	7.550	-1.663
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.845	6.499	-1.655
C2H5Br	Ethyl bromide	5.651	7.280	-1.630
C9H20	Nonane	15.772	17.370	-1.598
CH3CH2SH	ethanethiol	5.803	7.380	-1.576
C10H22	Decane	17.548	19.100	-1.551
CH2ClCH2OH	2-Chloroethanol	5.344	6.880	-1.537
OCS	Carbonyl sulfide	3.554	5.090	-1.536
CH3CH2SH	ethanethiol	5.856	7.380	-1.523
CF3Cl	Methane, chlorotrifluoro-	3.130	4.650	-1.520
C2H6O2S	Dimethyl sulfone	6.882	8.401	-1.518
C4H5N	Pyrrole	6.497	7.940	-1.443
H2S	Hydrogen sulfide	2.231	3.631	-1.400
H2S	Hydrogen sulfide	2.232	3.631	-1.399
CH3CH2CH2CN	Butanenitrile	7.011	8.400	-1.389
C4H4O	Furan	5.852	7.230	-1.378
AsH3	Arsine	4.123	5.468	-1.345
CH3Cl	Methyl chloride	3.073	4.416	-1.343
C6H12	hex-1-ene	10.308	11.650	-1.342
CH3Cl	Methyl chloride	3.074	4.416	-1.342
CHCCH2CH3	1-Butyne	6.087	7.410	-1.323
C6H6	Benzene	8.652	9.959	-1.307
SeF6	Selenium hexafluoride	4.023	5.320	-1.297
O3	Ozone	1.794	3.079	-1.285
C5H10O	3-Pentanone	8.647	9.930	-1.283
NH2CH2CH2CH3	1-Propanamine	6.430	7.700	-1.270
C3H4N2	1H-Imidazole	5.824	7.090	-1.266
CH2CHCHO	Acrolein	5.130	6.379	-1.250
CH3SOCH3	Dimethyl sulfoxide	6.729	7.969	-1.240
C5H8O	Cyclopentanone	8.014	9.250	-1.236
CH3CCH	propyne	4.318	5.550	-1.232
HCl	Hydrogen chloride	1.289	2.515	-1.226
CH2CO	Ketene	3.189	4.400	-1.211
C4H10O	Methyl propyl ether	7.664	8.860	-1.196
CF3CHF2	pentafluoroethane	3.439	4.623	-1.184
CH3SH	Methanethiol	4.036	5.186	-1.151
CH3SH	Methanethiol	4.038	5.186	-1.149
Si2H6	disilane	8.293	9.410	-1.117
SO2	Sulfur dioxide	2.771	3.882	-1.111
CH2CHCHO	Acrolein	5.271	6.379	-1.108
SF6	Sulfur Hexafluoride	3.394	4.490	-1.096
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.961	8.049	-1.089
C2H2	Acetylene	2.401	3.487	-1.086
N2H4	Hydrazine	2.396	3.460	-1.064
C2N2	Cyanogen	3.954	5.015	-1.061
CH3NO2	Methane, nitro-	3.745	4.800	-1.055
C4H8O2	Ethyl acetate	7.572	8.620	-1.048
CH2CHCH2CH3	1-Butene	6.797	7.830	-1.034
NO2	Nitrogen dioxide	1.879	2.910	-1.031
NO2	Nitrogen dioxide	1.879	2.910	-1.031
HCOOC2H5	Ethyl formate	5.873	6.880	-1.007
CH3CH2CHO	Propanal	5.349	6.350	-1.001
C4H10O	Ethoxy ethane	7.733	8.730	-0.996
C4H2	Diacetylene	5.819	6.811	-0.992
SO3	Sulfur trioxide	3.319	4.297	-0.979
C2H4	Ethylene	3.209	4.188	-0.978
NF3	Nitrogen trifluoride	1.840	2.810	-0.969
C2H5CN	ethyl cyanide	5.271	6.240	-0.969
CH2CHCH3	Propene	5.032	5.990	-0.958
CH3CH2CH2CH3	Butane	7.063	8.020	-0.957
C3H6O3	1,3,5-Trioxane	6.064	7.020	-0.955
CH3OCH3	Dimethyl ether	4.211	5.160	-0.948
C3H6	Cyclopropane	4.694	5.640	-0.946
CH3CH2OH	Ethanol	4.174	5.112	-0.938
N2O	Nitrous oxide	2.062	2.998	-0.936
N2O	Nitrous oxide	2.062	2.998	-0.936
GeF4	Germanium tetrafluoride	3.124	4.050	-0.926
C3F6	hexafluoropropene	4.915	5.838	-0.923
CH3COCH3	Acetone	5.359	6.270	-0.911
C2H4O	Ethylene oxide	3.536	4.431	-0.895
CHF3	Methane, trifluoro-	1.910	2.801	-0.890
C3H7OH	1-Propanol	5.835	6.670	-0.835
CH2F2	Methane, difluoro-	1.926	2.761	-0.835
HCOOH	Formic acid	2.486	3.319	-0.833
HCOOH	Formic acid	2.486	3.319	-0.833
CH2CCH2	allene	4.857	5.690	-0.833
SiH4	Silane	3.970	4.777	-0.808
SiH4	Silane	3.973	4.777	-0.804
HCOOH	Formic acid	2.533	3.319	-0.786
PH3	Phosphine	3.462	4.237	-0.775
PH3	Phosphine	3.462	4.237	-0.774
H2CO	Formaldehyde	2.015	2.770	-0.755
NH3	Ammonia	1.350	2.103	-0.753
NH3	Ammonia	1.350	2.103	-0.753
CH3OH	Methyl alcohol	2.458	3.210	-0.751
CH3OH	Methyl alcohol	2.459	3.210	-0.751
HCN	Hydrogen cyanide	1.852	2.593	-0.742
HCN	Hydrogen cyanide	1.852	2.593	-0.742
CH3NH2	methyl amine	3.021	3.754	-0.733
CH3NH2	methyl amine	3.021	3.754	-0.733
PF5	Phosphorus pentafluoride	2.934	3.650	-0.716
CH3CN	Acetonitrile	3.578	4.280	-0.702
H2O	Water	0.812	1.501	-0.689
H2O	Water	0.813	1.501	-0.689
CO2	Carbon dioxide	1.833	2.507	-0.674
O2	Oxygen diatomic	0.924	1.562	-0.637
O2	Oxygen diatomic	0.925	1.562	-0.637
NO	Nitric oxide	1.063	1.698	-0.635
CH3F	Methyl fluoride	1.952	2.540	-0.587
CH3F	Methyl fluoride	1.953	2.540	-0.587
C3H8	Propane	5.364	5.921	-0.557
C3H8	Propane	5.365	5.921	-0.557
C2H6	Ethane	3.671	4.226	-0.555
C2H6	Ethane	3.671	4.226	-0.555
B2H6	Diborane	4.568	5.115	-0.547
B2H6	Diborane	4.570	5.115	-0.545
F2	Fluorine diatomic	0.626	1.160	-0.535
CH3CHO	Acetaldehyde	3.745	4.278	-0.534
CO	Carbon monoxide	1.449	1.953	-0.504
N2	Nitrogen diatomic	1.231	1.710	-0.479
N2	Nitrogen diatomic	1.231	1.710	-0.479
CH4	Methane	1.985	2.448	-0.463
CH4	Methane	1.986	2.448	-0.462
H2	Hydrogen diatomic	0.349	0.787	-0.438
HF	Hydrogen fluoride	0.382	0.800	-0.418
GeH4	Germane	4.383	4.770	-0.387
GeH4	Germane	4.385	4.770	-0.385
Ne	Neon atom	0.073	0.381	-0.308
N2	Nitrogen diatomic	1.484	1.710	-0.226
H2+	Hydrogen cation	0.341	0.469	-0.129
C10H8	Azulene	17.004	15.520	1.484
CaO	Calcium monoxide	7.235	2.841	4.395