National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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 mPW1PW91/3-21G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.483    
C60 Buckminsterfullerene 64.382 79.000 -14.618
C16H10 Pyrene 23.400 29.720 -6.320
C24H12 Coronene 36.607 42.499 -5.892
C14H10 Anthracene 21.133 26.700 -5.567
C6H5Br bromobenzene 9.315 14.700 -5.385
CHBr3 bromoform 6.688 11.840 -5.152
SiH3Cl chlorosilane 4.323 9.113 -4.790
TiCl4 Titanium tetrachloride 10.282 15.001 -4.718
ClF3 Chlorine trifluoride 2.827 7.483 -4.656
NaLi lithium sodium 35.387 39.999 -4.613
NaLi lithium sodium 35.387 39.999 -4.613
BBr3 Boron tribromide 7.058 11.351 -4.293
CH2ClCH2CH3 Propane, 1-chloro- 5.744 10.000 -4.256
ClF3 Chlorine trifluoride 3.271 7.483 -4.212
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.689 17.886 -4.197
CSe2 Carbon diselenide 7.083 11.269 -4.187
CH2ClCH2CH3 Propane, 1-chloro- 5.839 10.000 -4.161
PBr3 Phosphorus tribromide 10.267 14.380 -4.113
CH2Br2 dibromomethane 4.708 8.680 -3.972
CH2Br2 dibromomethane 4.708 8.680 -3.972
C10H8 naphthalene 13.470 17.400 -3.929
C10H8 naphthalene 13.470 17.400 -3.929
(CH3)3CC(CH3)3 tetramethylbutane 11.729 15.610 -3.880
C10H22 Decane 15.353 19.100 -3.746
GeCl4 Germanium Tetrachloride 8.877 12.490 -3.613
C9H20 Nonane 13.800 17.370 -3.570
HI Hydrogen iodide 1.920 5.453 -3.533
HI Hydrogen iodide 1.920 5.453 -3.533
Xe Xenon atom 0.524 4.005 -3.481
CH3I methyl iodide 3.871 7.325 -3.454
CH3I methyl iodide 3.871 7.325 -3.454
BCl3 Borane, trichloro- 5.262 8.700 -3.438
C6H5CHCH2 Styrene 10.989 14.409 -3.421
CH3CHBrCH3 i-propyl bromide 6.194 9.600 -3.406
CH2ClCHCl2 1,1,2-trichloroethane 6.876 10.260 -3.385
C12H10 biphenyl 16.256 19.640 -3.384
C6H5CHO benzaldehyde 9.438 12.800 -3.362
CCl3CHO trichloroacetaldehyde 7.159 10.500 -3.341
C6H5OCH3 Anisole 9.778 13.100 -3.322
C6H4Cl2 1,3-dichlorobenzene 10.414 13.729 -3.315
CH2CHCHCH2 1,3-Butadiene 5.566 8.881 -3.315
C2H3Br vinyl bromide 4.283 7.590 -3.307
Br2 Bromine diatomic 3.148 6.431 -3.284
Br2 Bromine diatomic 3.148 6.431 -3.284
C6H15N triethylamine 10.161 13.380 -3.219
CCl4 Carbon tetrachloride 6.893 10.002 -3.109
Cl2CS Thiophosgene 6.492 9.573 -3.081
CS2 Carbon disulfide 5.677 8.749 -3.072
C6H5Cl chlorobenzene 8.839 11.861 -3.022
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.414 8.401 -2.986
C8H18 Octane 12.254 15.239 -2.985
AsCl3 Arsenous trichloride 8.386 11.370 -2.985
C6H5NH2 aniline 8.615 11.581 -2.966
HCCCl Chloroacetylene 3.140 6.070 -2.930
C6H5OH phenol 7.995 10.909 -2.915
CH3CH2CH2Br n-propyl bromide 6.199 9.070 -2.871
C6H5F Fluorobenzene 7.379 10.200 -2.821
C6H4O2 parabenzoquinone 8.429 11.229 -2.801
BrCN Cyanogen bromide 3.029 5.824 -2.795
BrCN Cyanogen bromide 3.029 5.824 -2.795
CHCl3 Chloroform 5.366 8.129 -2.763
C6H5CH3 toluene 9.101 11.861 -2.759
CH2Cl2 Methylene chloride 3.939 6.659 -2.721
C6H12 hex-1-ene 8.940 11.650 -2.710
C10H16 adamantane 13.224 15.930 -2.706
C7H16 heptane 10.708 13.371 -2.662
C2H5Br Ethyl bromide 4.620 7.280 -2.661
C2H5Br Ethyl bromide 4.620 7.280 -2.661
CF3Br Bromotrifluoromethane 2.993 5.650 -2.657
CF3Br Bromotrifluoromethane 2.993 5.650 -2.657
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.357 8.000 -2.644
CH3Br methyl bromide 2.982 5.610 -2.628
CH3Br methyl bromide 2.982 5.610 -2.628
C6H6 Benzene 7.374 9.959 -2.586
C6H12 Cyclohexane 8.465 11.000 -2.535
CHFCl2 fluorodichloromethane 4.078 6.611 -2.532
C3H7OC3H7 di-n-propyl ether 9.690 12.219 -2.530
C4H5N Pyrrole 5.417 7.940 -2.522
C3F8 perfluoropropane 4.023 6.525 -2.501
C6H10O cyclohexanone 8.560 11.061 -2.501
C6H5CN phenyl cyanide 9.522 11.981 -2.459
HBr hydrogen bromide 1.160 3.616 -2.455
HBr hydrogen bromide 1.160 3.616 -2.455
C5H10O 3-Pentanone 7.493 9.930 -2.437
H2Se Hydrogen selenide 2.345 4.770 -2.425
H2Se Hydrogen selenide 2.345 4.770 -2.425
C3H7OC3H7 di-n-propyl ether 9.813 12.219 -2.406
N2O4 Dinitrogen tetroxide 4.107 6.495 -2.388
C2H8N2 Ethylenediamine 4.826 7.200 -2.374
CH2CHCH2CH2CH3 1-pentene 7.289 9.650 -2.361
C5H11N Piperidine 8.008 10.320 -2.312
C4H4O Furan 4.922 7.230 -2.308
CF2Cl2 difluorodichloromethane 4.074 6.370 -2.297
CH3CH2CH2CN Butanenitrile 6.107 8.400 -2.293
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.229 6.499 -2.271
CH2CHCH2CH2CH3 1-pentene 7.395 9.650 -2.255
CHCCH2CH3 1-Butyne 5.159 7.410 -2.251
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.252 6.499 -2.247
C5H11N Piperidine 8.077 10.320 -2.242
CH3SCH3 Dimethyl sulfide 5.312 7.550 -2.238
C4H6O2 2,3-Butanedione 5.983 8.201 -2.217
C3H8O2 Methane, dimethoxy- 5.484 7.700 -2.216
C5H8O Cyclopentanone 7.035 9.250 -2.215
C3H4N2 1H-Imidazole 4.879 7.090 -2.210
NH2CH2CH2CH3 1-Propanamine 5.508 7.700 -2.192
CH3CH2SH ethanethiol 5.199 7.380 -2.180
CH2ClCH2OH 2-Chloroethanol 4.705 6.880 -2.175
CH3CH2SH ethanethiol 5.208 7.380 -2.172
C4H10O Methyl propyl ether 6.704 8.860 -2.156
CH3COCH2CH3 2-Butanone 6.042 8.190 -2.148
C3H7NO dimethylformamide 5.677 7.809 -2.132
C3H7NO dimethylformamide 5.677 7.809 -2.132
Cl2 Chlorine diatomic 2.478 4.610 -2.132
C2H4S Thiirane 4.789 6.910 -2.120
C5H10 Cyclopentane 7.052 9.170 -2.117
C4H2 Diacetylene 4.700 6.811 -2.111
C4H2 Diacetylene 4.700 6.811 -2.111
BeH2 beryllium dihydride 2.278 4.340 -2.062
Si2H6 disilane 7.350 9.410 -2.059
CH2CHCHO Acrolein 4.321 6.379 -2.059
CH3CH2COOH Propanoic Acid 4.936 6.960 -2.024
SeF6 Selenium hexafluoride 3.306 5.320 -2.014
C4H8O2 Ethyl acetate 6.614 8.620 -2.005
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.048 8.049 -2.001
P Phosphorus atom 1.632 3.630 -1.998
CH2CHCH2CH3 1-Butene 5.850 7.830 -1.980
CH2CHCH2CH3 1-Butene 5.850 7.830 -1.980
CF3Cl Methane, chlorotrifluoro- 2.673 4.650 -1.977
C4H10O 1-Butanol 6.598 8.570 -1.971
AsH3 Arsine 3.505 5.468 -1.963
AsH3 Arsine 3.506 5.468 -1.963
C4H10O Ethoxy ethane 6.775 8.730 -1.955
CH3CCH propyne 3.601 5.550 -1.949
C2F6 hexafluoroethane 2.740 4.668 -1.928
C3H7ONO Propyl nitrite 6.585 8.500 -1.915
CH3CH2CH2CH3 Butane 6.107 8.020 -1.913
CH2CHCHO Acrolein 4.470 6.379 -1.909
CH2CHCHO Acrolein 4.470 6.379 -1.909
CH3CH(CH3)CH3 Isobutane 6.106 8.009 -1.903
OCS Carbonyl sulfide 3.200 5.090 -1.890
CH3CH2CH2CH3 Butane 6.153 8.020 -1.867
C6F6 hexafluorobenzene 7.749 9.580 -1.831
CF3CHF2 pentafluoroethane 2.814 4.623 -1.809
C2H6O2S Dimethyl sulfone 6.601 8.401 -1.799
HCOOC2H5 Ethyl formate 5.108 6.880 -1.772
CH3SOCH3 Dimethyl sulfoxide 6.198 7.969 -1.771
C3H7ONO Propyl nitrite 6.742 8.500 -1.758
C3F6 hexafluoropropene 4.083 5.838 -1.756
CH3CH2CHO Propanal 4.598 6.350 -1.752
GeF4 Germanium tetrafluoride 2.303 4.050 -1.747
GeF4 Germanium tetrafluoride 2.304 4.050 -1.746
Cl Chlorine atom 0.440 2.180 -1.740
Cl Chlorine atom 0.440 2.180 -1.740
CH2CO Ketene 2.668 4.400 -1.732
CH3Cl Methyl chloride 2.689 4.416 -1.727
CH2FCl fluorochloromethane 2.783 4.509 -1.727
CH3Cl Methyl chloride 2.690 4.416 -1.726
C3H5Cl 1-Propene, 3-chloro- 5.679 7.400 -1.722
C3H6O3 1,3,5-Trioxane 5.299 7.020 -1.720
H2S Hydrogen sulfide 1.932 3.631 -1.698
H2S Hydrogen sulfide 1.933 3.631 -1.698
CH2CHCH3 Propene 4.311 5.990 -1.679
CF3CH2F 1,1,1,2-tetrafluoroethane 2.877 4.549 -1.673
C2H5CN ethyl cyanide 4.574 6.240 -1.666
CHF2Cl difluorochloromethane 2.779 4.440 -1.661
CH3COCH3 Acetone 4.612 6.270 -1.658
C2N2 Cyanogen 3.362 5.015 -1.653
C2H2 Acetylene 1.873 3.487 -1.614
C3H7OH 1-Propanol 5.083 6.670 -1.587
HCl Hydrogen chloride 0.932 2.515 -1.582
N2H4 Hydrazine 1.878 3.460 -1.582
HCl Hydrogen chloride 0.933 2.515 -1.582
CHONH2 formamide 2.498 4.080 -1.581
CHONH2 formamide 2.499 4.080 -1.581
C3H7OH 1-Propanol 5.099 6.670 -1.570
CH2CCH2 allene 4.139 5.690 -1.551
CH3SH Methanethiol 3.636 5.186 -1.551
CH3SH Methanethiol 3.636 5.186 -1.550
C3H6 Cyclopropane 4.093 5.640 -1.547
CH3NO2 Methane, nitro- 3.284 4.800 -1.516
CH3OCH3 Dimethyl ether 3.654 5.160 -1.506
C2H4 Ethylene 2.697 4.188 -1.491
C2H4 Ethylene 2.698 4.188 -1.490
CH3CH2OH Ethanol 3.634 5.112 -1.478
SiH4 Silane 3.304 4.777 -1.473
SiH4 Silane 3.305 4.777 -1.473
Ar Argon atom 0.212 1.664 -1.452
O3 Ozone 1.646 3.079 -1.433
N2 Nitrogen diatomic 0.321 1.710 -1.389
C3H2N2 Malononitrile 4.485 5.790 -1.304
NO2 Nitrogen dioxide 1.613 2.910 -1.297
C2H4O Ethylene oxide 3.134 4.431 -1.297
NO2 Nitrogen dioxide 1.614 2.910 -1.297
CHF3 Methane, trifluoro- 1.524 2.801 -1.277
SF6 Sulfur Hexafluoride 3.219 4.490 -1.271
SF6 Sulfur Hexafluoride 3.219 4.490 -1.271
HCOOH Formic acid 2.054 3.319 -1.265
HCOOH Formic acid 2.054 3.319 -1.265
As4 Arsenic tetramer 16.035 17.293 -1.258
C3H8 Propane 4.664 5.921 -1.257
C3H8 Propane 4.665 5.921 -1.256
N2O Nitrous oxide 1.745 2.998 -1.253
N2O Nitrous oxide 1.745 2.998 -1.253
GeH4 Germane 3.531 4.770 -1.240
SO2 Sulfur dioxide 2.643 3.882 -1.239
GeH4 Germane 3.533 4.770 -1.237
PH3 Phosphine 3.003 4.237 -1.233
PH3 Phosphine 3.004 4.237 -1.232
CH3NH2 methyl amine 2.533 3.754 -1.220
CH3NH2 methyl amine 2.533 3.754 -1.220
CH3NH2 methyl amine 2.534 3.754 -1.219
HCOOH Formic acid 2.102 3.319 -1.217
CH3CN Acetonitrile 3.072 4.280 -1.208
PF5 Phosphorus pentafluoride 2.459 3.650 -1.191
NH3 Ammonia 0.939 2.103 -1.164
NH3 Ammonia 0.939 2.103 -1.164
F2SO Thionyl Fluoride 2.766 3.927 -1.161
NF3 Nitrogen trifluoride 1.657 2.810 -1.152
CH2F2 Methane, difluoro- 1.613 2.761 -1.148
C2H6 Ethane 3.130 4.226 -1.097
CH3OH Methyl alcohol 2.123 3.210 -1.087
CH3OH Methyl alcohol 2.123 3.210 -1.087
CH3CHO Acetaldehyde 3.194 4.278 -1.084
B2H6 Diborane 4.031 5.115 -1.084
B2H6 Diborane 4.032 5.115 -1.084
CH3CHO Acetaldehyde 3.195 4.278 -1.083
HCN Hydrogen cyanide 1.512 2.593 -1.081
H2CO Formaldehyde 1.689 2.770 -1.081
HCN Hydrogen cyanide 1.513 2.593 -1.080
H2CO Formaldehyde 1.690 2.770 -1.080
C2H6 Ethane 3.194 4.226 -1.032
C2H6 Ethane 3.194 4.226 -1.032
C2H5F fluoroethane 3.149 4.164 -1.015
B3N3H6 borazine 7.016 8.000 -0.985
CO2 Carbon dioxide 1.526 2.507 -0.982
CO2 Carbon dioxide 1.526 2.507 -0.982
H2O Water 0.606 1.501 -0.895
H2O Water 0.607 1.501 -0.894
FCN Cyanogen fluoride 1.657 2.550 -0.893
CH3F Methyl fluoride 1.681 2.540 -0.858
CH3F Methyl fluoride 1.682 2.540 -0.858
B Boron atom 2.180 3.030 -0.850
SO3 Sulfur trioxide 3.449 4.297 -0.848
O2 Oxygen diatomic 0.719 1.562 -0.843
NO Nitric oxide 0.879 1.698 -0.819
NO Nitric oxide 0.879 1.698 -0.819
C Carbon atom 0.963 1.760 -0.797
C Carbon atom 0.963 1.760 -0.797
O2 Oxygen diatomic 0.798 1.562 -0.764
O2 Oxygen diatomic 0.798 1.562 -0.764
N Nitrogen atom 0.347 1.100 -0.753
CH4 Methane 1.707 2.448 -0.741
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.246 1.953 -0.707
N2 Nitrogen diatomic 1.022 1.710 -0.688
N2 Nitrogen diatomic 1.023 1.710 -0.687
N2 Nitrogen diatomic 1.023 1.710 -0.687
F2 Fluorine diatomic 0.485 1.160 -0.676
O Oxygen atom 0.187 0.802 -0.615
N Nitrogen atom 0.486 1.100 -0.614
C10H8 Azulene 14.915 15.520 -0.605
HF Hydrogen fluoride 0.252 0.800 -0.548
F Fluorine atom 0.068 0.557 -0.489
F Fluorine atom 0.068 0.557 -0.489
CO Carbon monoxide 1.488 1.953 -0.465
Ne Neon atom 0.018 0.381 -0.363
Ne Neon atom 0.018 0.381 -0.363
Li Lithium atom 24.403 24.330 0.073
Li Lithium atom 24.403 24.330 0.073
Be Beryllium atom 6.026 5.600 0.426
Be Beryllium atom 6.026 5.600 0.426
Na Sodium atom 25.569 24.110 1.460
CaO Calcium monoxide 16.483 2.841 13.642
CaO Calcium monoxide 16.483 2.841 13.642