National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.11.

Comparison of polarizabilities for MP2/cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 3.762    
CH3CHClCH2CH3 Butane, 2-chloro- 8.051 12.499 -4.448
AsCl3 Arsenous trichloride 8.129 11.370 -3.241
PCl3 Phosphorus trichloride 7.395 10.634 -3.238
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.077 11.301 -3.223
SiCl4 Silane, tetrachloro- 8.288 11.269 -2.981
CSe2 Carbon diselenide 8.304 11.269 -2.965
CCl4 Carbon tetrachloride 7.058 10.002 -2.945
BCl3 Borane, trichloro- 5.784 8.700 -2.916
CH3CCl3 Ethane, 1,1,1-trichloro- 7.395 10.120 -2.725
CHClCCl2 Trichloroethylene 7.147 9.751 -2.604
CFCl3 Trichloromonofluoromethane 5.667 8.249 -2.583
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.866 8.401 -2.534
CS2 Carbon disulfide 6.219 8.749 -2.530
CHCl3 Chloroform 5.616 8.129 -2.514
(CH3)3CC(CH3)3 tetramethylbutane 13.144 15.610 -2.466
CH2Cl2 Methylene chloride 4.250 6.659 -2.409
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.644 8.030 -2.386
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.818 8.150 -2.332
CH2CHCHCH2 1,3-Butadiene 6.569 8.881 -2.312
CCl2O Phosgene 4.596 6.790 -2.194
CH3CHCl2 Ethane, 1,1-dichloro- 6.012 8.161 -2.149
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.860 8.000 -2.141
C9H20 Nonane 15.259 17.370 -2.111
CH2CCl2 Ethene, 1,1-dichloro- 5.727 7.830 -2.104
CF2Cl2 difluorodichloromethane 4.293 6.370 -2.077
C6H4Cl2 1,3-dichlorobenzene 11.662 13.729 -2.067
Cl2 Chlorine diatomic 2.602 4.610 -2.008
Cl2 Chlorine diatomic 2.604 4.610 -2.006
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.999 8.000 -2.002
H2Se Hydrogen selenide 2.814 4.770 -1.956
NO2 Nitrogen dioxide 0.996 2.910 -1.915
NO2 Nitrogen dioxide 0.996 2.910 -1.915
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.638 6.499 -1.861
CH3CH2Cl Ethyl chloride 4.730 6.590 -1.860
CH3SCH3 Dimethyl sulfide 5.714 7.550 -1.836
C2H4S Thiirane 5.076 6.910 -1.834
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.672 6.499 -1.828
C6H12 hex-1-ene 9.898 11.650 -1.753
C5H12 Propane, 2,2-dimethyl- 8.488 10.240 -1.752
CH3CH2SH ethanethiol 5.630 7.380 -1.749
CH2ClCH2OH 2-Chloroethanol 5.149 6.880 -1.731
O3 Ozone 1.350 3.079 -1.729
C2H6O2S Dimethyl sulfone 6.674 8.401 -1.726
CH3CH2SH ethanethiol 5.671 7.380 -1.709
C6H5F Fluorobenzene 8.492 10.200 -1.708
CF3Cl Methane, chlorotrifluoro- 2.985 4.650 -1.665
C5H10 2-Pentene, (E)- 8.227 9.839 -1.612
C4H5N Pyrrole 6.350 7.940 -1.590
PF3 Phosphorus trifluoride 2.825 4.414 -1.589
SeF6 Selenium hexafluoride 3.750 5.320 -1.570
C5H10O 3-Pentanone 8.370 9.930 -1.559
CHOCHCHCH3 2-Butenal 6.944 8.500 -1.556
C4H4O Furan 5.690 7.230 -1.540
CH3CH(NH2)CH3 2-Propanamine 6.259 7.769 -1.510
C4H4S Thiophene 7.509 9.010 -1.501
NH2CH2CH2CH3 1-Propanamine 6.219 7.700 -1.480
H2S Hydrogen sulfide 2.174 3.631 -1.457
H2S Hydrogen sulfide 2.174 3.631 -1.457
C5H8O Cyclopentanone 7.830 9.250 -1.420
CH3CCCH3 2-Butyne 6.062 7.480 -1.418
OCS Carbonyl sulfide 3.681 5.090 -1.409
CH3Cl Methyl chloride 3.007 4.416 -1.409
CH3CCH propyne 4.149 5.550 -1.401
Cl Chlorine atom 0.812 2.180 -1.368
Si2H6 disilane 8.046 9.410 -1.364
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.526 7.880 -1.355
C5H12 Pentane 8.526 9.879 -1.353
CHOCH2CH2CH3 Butanal 6.829 8.180 -1.351
C4H2 Diacetylene 5.466 6.811 -1.345
C4H2 Diacetylene 5.466 6.811 -1.345
C2H5SC2H5 Diethyl sulfide 9.220 10.549 -1.330
C5H10 Cyclopentane 7.852 9.170 -1.318
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.744 8.049 -1.305
C4H10O 2-Butanol, (.+/-.)- 7.267 8.570 -1.303
C4H8O2 Ethyl acetate 7.338 8.620 -1.282
SF6 Sulfur Hexafluoride 3.214 4.490 -1.276
C2H6O2 1,2-Ethanediol 4.436 5.710 -1.274
CH3CH2NH2 Ethylamine 4.597 5.870 -1.273
C4H10O Ethoxy ethane 7.466 8.730 -1.264
HCl Hydrogen chloride 1.254 2.515 -1.261
HCl Hydrogen chloride 1.254 2.515 -1.261
C2N2 Cyanogen 3.762 5.015 -1.252
C2N2 Cyanogen 3.762 5.015 -1.252
CH3CHCHCH3 2-Butene, (E)- 6.633 7.880 -1.248
C4H8O Furan, tetrahydro- 6.684 7.880 -1.196
CH3COOCH3 methyl acetate 5.619 6.811 -1.192
CH2CO Ketene 3.221 4.400 -1.179
N2H4 Hydrazine 2.287 3.460 -1.173
CH3CH2CHO Propanal 5.190 6.350 -1.160
CH3COOH Acetic acid 3.990 5.149 -1.159
CH2CHCH3 Propene 4.832 5.990 -1.158
C2H2 Acetylene 2.331 3.487 -1.156
CH3CH2CH2CH3 Butane 6.875 8.020 -1.145
CH3CH(CH3)CH3 Isobutane 6.867 8.009 -1.143
CH3CH(CH3)CH3 Isobutane 6.867 8.009 -1.143
Ar Argon atom 0.566 1.664 -1.098
CH3CONH2 Acetamide 4.573 5.670 -1.097
CH3OCH3 Dimethyl ether 4.066 5.160 -1.094
NF3 Nitrogen trifluoride 1.716 2.810 -1.093
C2H4 Ethylene 3.096 4.188 -1.091
C2H4 Ethylene 3.096 4.188 -1.091
CH3NO2 Methane, nitro- 3.711 4.800 -1.089
CH3CH2OH Ethanol 4.038 5.112 -1.074
CH3COCH3 Acetone 5.197 6.270 -1.073
CH3CF3 Ethane, 1,1,1-trifluoro- 3.341 4.400 -1.058
SO2 Sulfur dioxide 2.826 3.882 -1.057
CHONH2 formamide 3.027 4.080 -1.052
CHONH2 formamide 3.035 4.080 -1.044
HCOOC2H5 Ethyl formate 5.837 6.880 -1.044
CH2CCH2 allene 4.648 5.690 -1.042
CH3OCHO methyl formate 4.012 5.050 -1.038
C3H6 Cyclopropane 4.607 5.640 -1.033
CF4 Carbon tetrafluoride 1.806 2.824 -1.018
CH3CHOHCH3 Isopropyl alcohol 5.656 6.670 -1.014
C2H4O Ethylene oxide 3.461 4.431 -0.970
CHF3 Methane, trifluoro- 1.832 2.801 -0.969
SiH4 Silane 3.834 4.777 -0.944
SiH4 Silane 3.834 4.777 -0.944
CH2F2 Methane, difluoro- 1.857 2.761 -0.903
HCOOH Formic acid 2.430 3.319 -0.889
PH3 Phosphine 3.372 4.237 -0.864
PH3 Phosphine 3.372 4.237 -0.864
N2O Nitrous oxide 2.139 2.998 -0.859
N2O Nitrous oxide 2.139 2.998 -0.859
O2 Oxygen diatomic 0.708 1.562 -0.854
O2 Oxygen diatomic 0.708 1.562 -0.854
NO Nitric oxide 0.853 1.698 -0.845
NO Nitric oxide 0.853 1.698 -0.845
SiF4 Silicon tetrafluoride 2.483 3.319 -0.836
CH3OH Methyl alcohol 2.379 3.210 -0.831
CH3NHCH3 Dimethylamine 4.617 5.447 -0.830
CH3NH2 methyl amine 2.924 3.754 -0.830
CH3NH2 methyl amine 2.924 3.754 -0.830
CH3CN Acetonitrile 3.467 4.280 -0.813
H2CO Formaldehyde 1.957 2.770 -0.812
NH3 Ammonia 1.294 2.103 -0.809
NH3 Ammonia 1.294 2.103 -0.809
HCN Hydrogen cyanide 1.804 2.593 -0.789
C3H2N2 Malononitrile 5.029 5.790 -0.761
BF3 Borane, trifluoro- 1.660 2.420 -0.759
N(CH3)3 Trimethylamine 6.326 7.076 -0.750
C Carbon atom 1.025 1.760 -0.735
H2O Water 0.773 1.501 -0.728
C3H8 Propane 5.234 5.921 -0.688
CH3CHO Acetaldehyde 3.630 4.278 -0.648
CH3F Methyl fluoride 1.902 2.540 -0.638
CH3F Methyl fluoride 1.902 2.540 -0.638
C2H6 Ethane 3.596 4.226 -0.631
F2 Fluorine diatomic 0.565 1.160 -0.595
F2 Fluorine diatomic 0.565 1.160 -0.595
CO2 Carbon dioxide 1.915 2.507 -0.592
CO2 Carbon dioxide 1.915 2.507 -0.592
H Hydrogen atom 0.093 0.667 -0.574
H Hydrogen atom 0.093 0.667 -0.574
O Oxygen atom 0.269 0.802 -0.533
N Nitrogen atom 0.575 1.100 -0.525
N2 Nitrogen diatomic 1.208 1.710 -0.502
N2 Nitrogen diatomic 1.208 1.710 -0.502
N2 Nitrogen diatomic 1.208 1.710 -0.502
CH4 Methane 1.952 2.448 -0.496
CH4 Methane 1.952 2.448 -0.496
CO Carbon monoxide 1.465 1.953 -0.488
CO Carbon monoxide 1.465 1.953 -0.488
C5H8 Spiropentane 7.589 8.049 -0.461
HF Hydrogen fluoride 0.364 0.800 -0.436
HF Hydrogen fluoride 0.364 0.800 -0.436
F Fluorine atom 0.135 0.557 -0.422
F Fluorine atom 0.135 0.557 -0.422
H2 Hydrogen diatomic 0.437 0.787 -0.351
H2 Hydrogen diatomic 0.437 0.787 -0.351
Ne Neon atom 0.071 0.381 -0.310
Ne Neon atom 0.071 0.381 -0.310
C5H12 Butane, 2-methyl- 8.468 8.770 -0.302
He Helium atom 0.045 0.208 -0.163
H2+ Hydrogen cation 0.362 0.469 -0.107
Be Beryllium atom 6.031 5.600 0.431
C10H8 Azulene 16.928 15.520 1.408