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
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
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 MP2/cc-pVTZ

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.941
Li	Lithium atom	10.173	24.330	-14.157
NO2	Nitrogen dioxide	-4.381	2.910	-7.291
NO2	Nitrogen dioxide	-4.378	2.910	-7.288
NO2	Nitrogen dioxide	-4.097	2.910	-7.007
N2	Nitrogen diatomic	-4.264	1.710	-5.974
ClF3	Chlorine trifluoride	3.218	7.483	-4.265
ClF3	Chlorine trifluoride	3.222	7.483	-4.261
NaLi	lithium sodium	35.822	39.999	-4.178
NaLi	lithium sodium	35.864	39.999	-4.136
ClF3	Chlorine trifluoride	3.698	7.483	-3.786
SiH3Cl	chlorosilane	5.437	9.113	-3.676
SiH3Cl	chlorosilane	5.440	9.113	-3.674
CH3CHClCH2CH3	Butane, 2-chloro-	8.880	12.499	-3.619
CH2ClCH2CH3	Propane, 1-chloro-	7.084	10.000	-2.916
CH2ClCH2CH3	Propane, 1-chloro-	7.158	10.000	-2.842
C6H5Br	bromobenzene	12.001	14.700	-2.699
PBr3	Phosphorus tribromide	11.801	14.380	-2.579
C16H10	Pyrene	27.253	29.720	-2.466
CH2ClCH2CH2CH3	Butane, 1-chloro-	8.930	11.301	-2.371
CHBr3	bromoform	9.487	11.840	-2.353
AsCl3	Arsenous trichloride	9.339	11.370	-2.031
CH2ClCHCl2	1,1,2-trichloroethane	8.347	10.260	-1.914
Cl2CS	Thiophosgene	7.745	9.573	-1.827
CCl3CHO	trichloroacetaldehyde	8.728	10.500	-1.773
BCl3	Borane, trichloro-	6.939	8.700	-1.760
CH2ClCHCl2	1,1,2-trichloroethane	8.509	10.260	-1.751
BeH2	beryllium dihydride	2.599	4.340	-1.741
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	16.163	17.886	-1.723
CSe2	Carbon diselenide	9.596	11.269	-1.674
(CH3)3CC(CH3)3	tetramethylbutane	14.002	15.610	-1.608
CCl4	Carbon tetrachloride	8.407	10.002	-1.595
CCl4	Carbon tetrachloride	8.408	10.002	-1.595
CS2	Carbon disulfide	7.176	8.749	-1.573
CS2	Carbon disulfide	7.176	8.749	-1.573
CH2Cl2	Methylene chloride	5.094	6.659	-1.565
CH2Cl2	Methylene chloride	5.095	6.659	-1.564
HCCCl	Chloroacetylene	4.529	6.070	-1.541
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.894	8.401	-1.507
BBr3	Boron tribromide	9.913	11.351	-1.438
O3	Ozone	1.655	3.079	-1.424
O3	Ozone	1.655	3.079	-1.424
O3	Ozone	1.658	3.079	-1.422
CHCl3	Chloroform	6.730	8.129	-1.399
C2H3Cl	Ethene, chloro-	5.049	6.410	-1.361
C2H3Cl	Ethene, chloro-	5.052	6.410	-1.359
CCl2O	Phosgene	5.468	6.790	-1.322
BrCN	Cyanogen bromide	4.508	5.824	-1.316
Cl2	Chlorine diatomic	3.306	4.610	-1.304
Cl2	Chlorine diatomic	3.306	4.610	-1.304
H2Se	Hydrogen selenide	3.485	4.770	-1.285
H2Se	Hydrogen selenide	3.485	4.770	-1.285
C5H11Cl	Pentane, 1-chloro-	10.719	12.000	-1.281
CH3CH2Cl	Ethyl chloride	5.371	6.590	-1.219
CH3CH2Cl	Ethyl chloride	5.371	6.590	-1.218
C2H4S	Thiirane	5.698	6.910	-1.212
C2H4S	Thiirane	5.698	6.910	-1.212
PF3	Phosphorus trifluoride	3.209	4.414	-1.206
CH2ClCH2Cl	Ethane, 1,2-dichloro-	6.805	8.000	-1.196
CH2ClCH2Cl	Ethane, 1,2-dichloro-	6.806	8.000	-1.195
As4	Arsenic tetramer	16.099	17.293	-1.194
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.307	6.499	-1.192
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.307	6.499	-1.192
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.329	6.499	-1.170
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	5.330	6.499	-1.169
C6H15N	triethylamine	12.210	13.380	-1.169
CF2Cl2	difluorodichloromethane	5.223	6.370	-1.147
CH3SCH3	Dimethyl sulfide	6.405	7.550	-1.145
CH3SCH3	Dimethyl sulfide	6.406	7.550	-1.144
C9H20	Nonane	16.260	17.370	-1.111
SeF6	Selenium hexafluoride	4.255	5.320	-1.064
P	Phosphorus atom	2.568	3.630	-1.062
CH3CH2CH2CN	Butanenitrile	7.353	8.400	-1.047
CH3CH2SH	ethanethiol	6.334	7.380	-1.046
CH3CH2SH	ethanethiol	6.334	7.380	-1.046
CH3CH2SH	ethanethiol	6.334	7.380	-1.045
C10H22	Decane	18.059	19.100	-1.040
CH2ClCH2Cl	Ethane, 1,2-dichloro-	6.973	8.000	-1.027
C2H5Br	Ethyl bromide	6.254	7.280	-1.027
C6H12	hex-1-ene	10.644	11.650	-1.007
C6H10O	cyclohexanone	10.055	11.061	-1.006
CH3CH2SH	ethanethiol	6.383	7.380	-0.997
CH3CH2SH	ethanethiol	6.383	7.380	-0.996
C6H5F	Fluorobenzene	9.208	10.200	-0.992
CH2ClCH2OH	2-Chloroethanol	5.892	6.880	-0.989
AsH3	Arsine	4.495	5.468	-0.973
CH2CHCHO	Acrolein	5.409	6.379	-0.970
CH3CCl(CH3)CH3	Propane, 2-chloro-2-methyl-	8.918	9.879	-0.962
CF3Cl	Methane, chlorotrifluoro-	3.689	4.650	-0.961
CF3Cl	Methane, chlorotrifluoro-	3.690	4.650	-0.960
CHCCH2CH3	1-Butyne	6.453	7.410	-0.957
CHOCHCHCH3	2-Butenal	7.573	8.500	-0.927
H2S	Hydrogen sulfide	2.704	3.631	-0.927
H2S	Hydrogen sulfide	2.704	3.631	-0.927
H2S	Hydrogen sulfide	2.704	3.631	-0.927
H2S	Hydrogen sulfide	2.704	3.631	-0.926
C4H4O	Furan	6.307	7.230	-0.923
C4H5N	Pyrrole	7.032	7.940	-0.907
NH2CH2CH2CH3	1-Propanamine	6.794	7.700	-0.905
Cl	Chlorine atom	1.280	2.180	-0.900
Cl	Chlorine atom	1.280	2.180	-0.900
Si2H6	disilane	8.514	9.410	-0.896
Si2H6	disilane	8.514	9.410	-0.896
CH3CCH	propyne	4.657	5.550	-0.893
CH3CCH	propyne	4.657	5.550	-0.893
C5H8O	Cyclopentanone	8.362	9.250	-0.887
C5H10O	3-Pentanone	9.049	9.930	-0.881
C6H10	1-Hexyne	10.031	10.900	-0.870
CH3SOCH3	Dimethyl sulfoxide	7.102	7.969	-0.867
CH3Cl	Methyl chloride	3.551	4.416	-0.865
CH3Cl	Methyl chloride	3.551	4.416	-0.865
CH3Cl	Methyl chloride	3.552	4.416	-0.864
C4H10O	Methyl propyl ether	8.015	8.860	-0.845
CH2CHCHO	Acrolein	5.548	6.379	-0.831
SF6	Sulfur Hexafluoride	3.673	4.490	-0.817
SF6	Sulfur Hexafluoride	3.673	4.490	-0.817
CH3CH2NH2	Ethylamine	5.063	5.870	-0.806
CH3CH2COOH	Propanoic Acid	6.166	6.960	-0.794
HCl	Hydrogen chloride	1.726	2.515	-0.789
HCl	Hydrogen chloride	1.726	2.515	-0.789
HCl	Hydrogen chloride	1.726	2.515	-0.788
C5H11N	Piperidine	9.535	10.320	-0.784
CHOCH2CH2CH3	Butanal	7.397	8.180	-0.783
C6H6	Benzene	9.186	9.959	-0.773
OCS	Carbonyl sulfide	4.319	5.090	-0.772
OCS	Carbonyl sulfide	4.319	5.090	-0.771
C3H4N2	1H-Imidazole	6.321	7.090	-0.769
C2N2	Cyanogen	4.253	5.015	-0.761
C3H4N2	1H-Imidazole	6.332	7.090	-0.758
GeF4	Germanium tetrafluoride	3.304	4.050	-0.746
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	7.305	8.049	-0.744
CH2CHCH2CH3	1-Butene	7.086	7.830	-0.744
NF3	Nitrogen trifluoride	2.073	2.810	-0.736
NF3	Nitrogen trifluoride	2.073	2.810	-0.736
CH2CO	Ketene	3.667	4.400	-0.732
C6H4Cl2	1,3-dichlorobenzene	12.998	13.729	-0.732
CH2CO	Ketene	3.669	4.400	-0.731
N2H4	Hydrazine	2.731	3.460	-0.729
N2H4	Hydrazine	2.731	3.460	-0.729
N2H4	Hydrazine	2.731	3.460	-0.729
C2H4	Ethylene	3.462	4.188	-0.726
C2H4	Ethylene	3.462	4.188	-0.726
C2H4	Ethylene	3.462	4.188	-0.726
C2H4	Ethylene	3.462	4.188	-0.726
CF3CHF2	pentafluoroethane	3.898	4.623	-0.725
CH3CHCHCH3	2-Butene, (E)-	7.171	7.880	-0.709
Ar	Argon atom	0.961	1.664	-0.703
CH2CHCH3	Propene	5.289	5.990	-0.701
CH2CHCH3	Propene	5.289	5.990	-0.701
CH2CHCH3	Propene	5.289	5.990	-0.701
C2F6	hexafluoroethane	3.968	4.668	-0.700
C2H2	Acetylene	2.789	3.487	-0.698
C2H2	Acetylene	2.789	3.487	-0.698
CH3CH2CHO	Propanal	5.663	6.350	-0.686
CH3COOH	Acetic acid	4.471	5.149	-0.678
CH3CH2OH	Ethanol	4.444	5.112	-0.669
CH3OCH3	Dimethyl ether	4.493	5.160	-0.666
CH3OCH3	Dimethyl ether	4.495	5.160	-0.665
C4H10O	1-Butanol	7.906	8.570	-0.663
CH3CH2OH	Ethanol	4.453	5.112	-0.659
C2H5CN	ethyl cyanide	5.582	6.240	-0.658
C3H6	Cyclopropane	4.991	5.640	-0.649
C3H6	Cyclopropane	4.991	5.640	-0.649
C3H6	Cyclopropane	4.991	5.640	-0.649
SO2	Sulfur dioxide	3.234	3.882	-0.649
SO2	Sulfur dioxide	3.235	3.882	-0.648
SO2	Sulfur dioxide	3.235	3.882	-0.648
CH3SH	Methanethiol	4.541	5.186	-0.645
CH3SH	Methanethiol	4.541	5.186	-0.645
CH3SH	Methanethiol	4.541	5.186	-0.645
C2H4O	Ethylene oxide	3.792	4.431	-0.638
C4H10O	Ethoxy ethane	8.091	8.730	-0.638
C2H4O	Ethylene oxide	3.794	4.431	-0.637
CH3NO2	Methane, nitro-	4.165	4.800	-0.635
CH3NO2	Methane, nitro-	4.165	4.800	-0.635
CH3NO2	Methane, nitro-	4.165	4.800	-0.634
F2SO	Thionyl Fluoride	3.293	3.927	-0.633
C6H5NO2	Nitrobenzene	11.626	12.259	-0.633
CH3CH2CH2CH3	Butane	7.392	8.020	-0.628
O2	Oxygen diatomic	0.935	1.562	-0.627
C3H7ONO	Propyl nitrite	7.874	8.500	-0.626
O2	Oxygen diatomic	0.939	1.562	-0.623
O2	Oxygen diatomic	0.939	1.562	-0.623
O2	Oxygen diatomic	0.939	1.562	-0.623
C4H8O2	Ethyl acetate	8.013	8.620	-0.607
CHONH2	formamide	3.473	4.080	-0.606
CHONH2	formamide	3.473	4.080	-0.606
CHONH2	formamide	3.475	4.080	-0.604
C4H2	Diacetylene	6.210	6.811	-0.601
C4H2	Diacetylene	6.210	6.811	-0.601
CH3COCH3	Acetone	5.679	6.270	-0.590
CH2F2	Methane, difluoro-	2.171	2.761	-0.590
CH2F2	Methane, difluoro-	2.172	2.761	-0.589
CH2F2	Methane, difluoro-	2.172	2.761	-0.589
CHF3	Methane, trifluoro-	2.219	2.801	-0.582
C5H9N	Propanenitrile, 2,2-dimethyl-	9.014	9.591	-0.577
SiH4	Silane	4.203	4.777	-0.574
SiH4	Silane	4.203	4.777	-0.574
SiH4	Silane	4.203	4.777	-0.574
NO	Nitric oxide	1.131	1.698	-0.567
NO	Nitric oxide	1.131	1.698	-0.567
NO	Nitric oxide	1.131	1.698	-0.567
CH3CONH2	Acetamide	5.107	5.670	-0.562
CF4	Carbon tetrafluoride	2.263	2.824	-0.562
CH3OCHO	methyl formate	4.497	5.050	-0.553
H2CO	Formaldehyde	2.226	2.770	-0.544
H2CO	Formaldehyde	2.226	2.770	-0.544
H2CO	Formaldehyde	2.226	2.770	-0.544
H2CO	Formaldehyde	2.226	2.770	-0.544
H2CO	Formaldehyde	2.227	2.770	-0.542
SO3	Sulfur trioxide	3.759	4.297	-0.539
CH2CCH2	allene	5.152	5.690	-0.538
CH2CCH2	allene	5.152	5.690	-0.538
CH2CCH2	allene	5.153	5.690	-0.537
N2O	Nitrous oxide	2.463	2.998	-0.534
N2O	Nitrous oxide	2.463	2.998	-0.534
N2O	Nitrous oxide	2.464	2.998	-0.533
C	Carbon atom	1.237	1.760	-0.523
C	Carbon atom	1.237	1.760	-0.523
C3H7OH	1-Propanol	6.152	6.670	-0.517
CH3OH	Methyl alcohol	2.705	3.210	-0.504
CH3OH	Methyl alcohol	2.706	3.210	-0.504
CH3OH	Methyl alcohol	2.706	3.210	-0.504
NH3	Ammonia	1.600	2.103	-0.502
NH3	Ammonia	1.600	2.103	-0.502
NH3	Ammonia	1.601	2.103	-0.502
NH3	Ammonia	1.601	2.103	-0.502
HCOOH	Formic acid	2.820	3.319	-0.500
HCOOH	Formic acid	2.820	3.319	-0.500
HCOOH	Formic acid	2.820	3.319	-0.500
HCOOH	Formic acid	2.820	3.319	-0.500
CH3OH	Methyl alcohol	2.714	3.210	-0.496
HCN	Hydrogen cyanide	2.105	2.593	-0.488
HCN	Hydrogen cyanide	2.105	2.593	-0.488
HCN	Hydrogen cyanide	2.106	2.593	-0.487
PF5	Phosphorus pentafluoride	3.180	3.650	-0.470
H2O	Water	1.034	1.501	-0.467
H2O	Water	1.034	1.501	-0.467
H2O	Water	1.035	1.501	-0.466
N	Nitrogen atom	0.638	1.100	-0.462
HCOOH	Formic acid	2.863	3.319	-0.456
CH3NH2	methyl amine	3.298	3.754	-0.455
CH3NH2	methyl amine	3.298	3.754	-0.455
CH3NH2	methyl amine	3.298	3.754	-0.455
CH3NH2	methyl amine	3.298	3.754	-0.455
H	Hydrogen atom	0.215	0.667	-0.452
B2H6	Diborane	4.664	5.115	-0.451
B2H6	Diborane	4.664	5.115	-0.451
BF3	Borane, trifluoro-	1.988	2.420	-0.432
CH3CN	Acetonitrile	3.857	4.280	-0.423
CH3CN	Acetonitrile	3.857	4.280	-0.423
F2	Fluorine diatomic	0.744	1.160	-0.416
F2	Fluorine diatomic	0.744	1.160	-0.416
PH3	Phosphine	3.822	4.237	-0.415
PH3	Phosphine	3.822	4.237	-0.415
PH3	Phosphine	3.822	4.237	-0.414
C3F6	hexafluoropropene	5.431	5.838	-0.408
H	Hydrogen atom	0.259	0.667	-0.407
O	Oxygen atom	0.395	0.802	-0.407
CO	Carbon monoxide	1.571	1.953	-0.382
CH3F	Methyl fluoride	2.159	2.540	-0.381
CH3F	Methyl fluoride	2.159	2.540	-0.381
CH3F	Methyl fluoride	2.160	2.540	-0.380
N	Nitrogen atom	0.722	1.100	-0.378
CH3NHCH3	Dimethylamine	5.093	5.447	-0.355
F	Fluorine atom	0.237	0.557	-0.320
F	Fluorine atom	0.237	0.557	-0.320
C2H6	Ethane	3.926	4.226	-0.300
C2H6	Ethane	3.926	4.226	-0.300
C2H6	Ethane	3.926	4.226	-0.300
N2	Nitrogen diatomic	1.415	1.710	-0.295
N2	Nitrogen diatomic	1.415	1.710	-0.295
N2	Nitrogen diatomic	1.415	1.710	-0.295
N2	Nitrogen diatomic	1.415	1.710	-0.295
C2H5F	fluoroethane	3.874	4.164	-0.290
FCN	Cyanogen fluoride	2.273	2.550	-0.277
CH3CHO	Acetaldehyde	4.004	4.278	-0.274
CH3CHO	Acetaldehyde	4.004	4.278	-0.274
CO2	Carbon dioxide	2.234	2.507	-0.273
CO2	Carbon dioxide	2.234	2.507	-0.273
CO2	Carbon dioxide	2.234	2.507	-0.273
HF	Hydrogen fluoride	0.528	0.800	-0.273
HF	Hydrogen fluoride	0.528	0.800	-0.273
HF	Hydrogen fluoride	0.528	0.800	-0.272
C3H8	Propane	5.656	5.921	-0.266
C3H8	Propane	5.656	5.921	-0.266
C3H8	Propane	5.656	5.921	-0.266
CH4	Methane	2.197	2.448	-0.251
CH4	Methane	2.197	2.448	-0.251
CH4	Methane	2.197	2.448	-0.251
CO	Carbon monoxide	1.704	1.953	-0.249
CO	Carbon monoxide	1.704	1.953	-0.249
Ne	Neon atom	0.152	0.381	-0.229
Ne	Neon atom	0.152	0.381	-0.229
GeH4	Germane	4.556	4.770	-0.214
H2	Hydrogen diatomic	0.575	0.787	-0.213
H2	Hydrogen diatomic	0.575	0.787	-0.213
He	Helium atom	0.094	0.208	-0.114
H2+	Hydrogen cation	0.560	0.469	0.090
C5H12	Butane, 2-methyl-	9.073	8.770	0.304
Be	Beryllium atom	6.217	5.600	0.617
C10H8	Azulene	17.938	15.520	2.418
Na	Sodium atom	27.645	24.110	3.536
CaO	Calcium monoxide	10.788	2.841	7.947