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 B97D3/6-31G*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.306    
C60 Buckminsterfullerene 71.825 79.000 -7.175
NaLi lithium sodium 34.538 39.999 -5.461
NaLi lithium sodium 34.596 39.999 -5.404
SiH3Cl chlorosilane 4.577 9.113 -4.536
SiH3Cl chlorosilane 4.581 9.113 -4.532
CH3CHClCH2CH3 Butane, 2-chloro- 8.036 12.499 -4.463
ClF3 Chlorine trifluoride 3.225 7.483 -4.259
ClF3 Chlorine trifluoride 3.666 7.483 -3.817
C16H10 Pyrene 26.054 29.720 -3.666
CH2ClCH2CH3 Propane, 1-chloro- 6.341 10.000 -3.659
C6H5Br bromobenzene 11.097 14.700 -3.603
CH2ClCH2CH3 Propane, 1-chloro- 6.417 10.000 -3.583
N2 Nitrogen diatomic -1.767 1.710 -3.477
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.672 17.886 -3.214
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.088 11.301 -3.213
TiCl4 Titanium tetrachloride 11.931 15.001 -3.070
C14H10 Anthracene 23.644 26.700 -3.056
CSe2 Carbon diselenide 8.306 11.269 -2.963
PBr3 Phosphorus tribromide 11.486 14.380 -2.894
(CH3)3CC(CH3)3 tetramethylbutane 12.751 15.610 -2.859
(CH3)3CC(CH3)3 tetramethylbutane 12.775 15.610 -2.835
C5H12O 1-Pentanol 8.874 11.581 -2.706
PCl3 Phosphorus trichloride 7.971 10.634 -2.663
CH2CHCHCH2 1,3-Butadiene 6.248 8.881 -2.632
CHBr3 bromoform 9.215 11.840 -2.625
BCl3 Borane, trichloro- 6.111 8.700 -2.589
BCl3 Borane, trichloro- 6.113 8.700 -2.587
SiCl4 Silane, tetrachloro- 8.687 11.269 -2.582
CH2ClCHCl2 1,1,2-trichloroethane 7.716 10.260 -2.544
CS2 Carbon disulfide 6.228 8.749 -2.521
CS2 Carbon disulfide 6.228 8.749 -2.521
GeCl4 Germanium Tetrachloride 9.999 12.490 -2.492
C14H10 Phenanthrene 22.374 24.779 -2.405
Cl2CS Thiophosgene 7.194 9.573 -2.379
C10H8 naphthalene 15.044 17.400 -2.356
As4 Arsenic tetramer 14.968 17.293 -2.325
CCl4 Carbon tetrachloride 7.684 10.002 -2.318
As4 Arsenic tetramer 14.975 17.293 -2.318
CH3CCl3 Ethane, 1,1,1-trichloro- 7.806 10.120 -2.314
CCl4 Carbon tetrachloride 7.689 10.002 -2.314
HCCCl Chloroacetylene 3.779 6.070 -2.290
CCl3CHO trichloroacetaldehyde 8.245 10.500 -2.255
C6H15N triethylamine 11.153 13.380 -2.227
C5H11Cl Pentane, 1-chloro- 9.785 12.000 -2.215
CH2Cl2 Methylene chloride 4.458 6.659 -2.201
CH2Cl2 Methylene chloride 4.459 6.659 -2.201
CH2CHCHCH2 1,3-Butadiene 6.697 8.881 -2.184
C6H5OCH3 Anisole 10.920 13.100 -2.179
CH2Br2 dibromomethane 6.518 8.680 -2.162
CH2Br2 dibromomethane 6.520 8.680 -2.160
CH3CHBrCH3 i-propyl bromide 7.453 9.600 -2.147
C2H3Br vinyl bromide 5.449 7.590 -2.141
CH3C6H4CH3 paraxylene 12.127 14.260 -2.133
BBr3 Boron tribromide 9.229 11.351 -2.122
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.932 8.030 -2.098
CHCl3 Chloroform 6.053 8.129 -2.077
CHCl3 Chloroform 6.053 8.129 -2.076
CHClCCl2 Trichloroethylene 7.693 9.751 -2.058
C6H5CHO benzaldehyde 10.760 12.800 -2.040
C6H5CHO benzaldehyde 10.762 12.800 -2.038
C5H12 Propane, 2,2-dimethyl- 8.203 10.240 -2.037
C6H5CHCH2 Styrene 12.389 14.409 -2.020
CFCl3 Trichloromonofluoromethane 6.239 8.249 -2.011
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.151 8.150 -1.999
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.027 8.000 -1.973
C2H3Cl Ethene, chloro- 4.445 6.410 -1.965
CH3CHCl2 Ethane, 1,1-dichloro- 6.220 8.161 -1.941
CHFCl2 fluorodichloromethane 4.679 6.611 -1.931
BeH2 beryllium dihydride 2.415 4.340 -1.925
Si2H6 disilane 7.495 9.410 -1.915
C8H18 Octane 13.327 15.239 -1.912
C6H5OH phenol 9.015 10.909 -1.894
Cl2 Chlorine diatomic 2.720 4.610 -1.890
C6H4Cl2 1,3-dichlorobenzene 11.868 13.729 -1.862
C6H5Cl chlorobenzene 10.002 11.861 -1.859
C6H12 hex-1-ene 9.796 11.650 -1.854
C6H12 Cyclohexane 9.152 11.000 -1.848
CH3CH2Cl Ethyl chloride 4.743 6.590 -1.846
CH2CCl2 Ethene, 1,1-dichloro- 5.989 7.830 -1.841
C5H5N Pyridine 7.653 9.493 -1.841
C6H5NH2 aniline 9.747 11.581 -1.834
C6H5F Fluorobenzene 8.367 10.200 -1.833
CH3SCH3 Dimethyl sulfide 5.717 7.550 -1.833
CH3SCH3 Dimethyl sulfide 5.719 7.550 -1.831
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.063 9.879 -1.817
CCl2O Phosgene 4.976 6.790 -1.814
C2H4S Thiirane 5.129 6.910 -1.781
C4H5N Pyrrole 6.172 7.940 -1.768
C6H10 1-Hexyne 9.141 10.900 -1.760
P Phosphorus atom 1.875 3.630 -1.755
CH3CH2SH ethanethiol 5.635 7.380 -1.745
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.270 8.000 -1.731
C7H16 heptane 11.645 13.371 -1.726
C6H5CH3 toluene 10.142 11.861 -1.719
C6H6 Benzene 8.245 9.959 -1.715
C6H6 Benzene 8.246 9.959 -1.714
C6H12 Cyclohexane 9.292 11.000 -1.708
Br2 Bromine diatomic 4.731 6.431 -1.700
Br2 Bromine diatomic 4.732 6.431 -1.699
CH3CH2SH ethanethiol 5.681 7.380 -1.699
C2H6O2S Dimethyl sulfone 6.704 8.401 -1.697
H2Se Hydrogen selenide 3.104 4.770 -1.666
C5H10 2-Pentene, (E)- 8.181 9.839 -1.659
P4 Phosphorus tetramer 11.930 13.589 -1.659
CH2CHCH2CH2CH3 1-pentene 7.999 9.650 -1.651
C6H14 Hexane 9.980 11.630 -1.649
C3H7OC3H7 di-n-propyl ether 10.575 12.219 -1.644
C6H10O cyclohexanone 9.417 11.061 -1.644
CHCCH2CH3 1-Butyne 5.768 7.410 -1.642
C5H12O Propane, 1-ethoxy- 9.042 10.680 -1.638
C6H4O2 parabenzoquinone 9.596 11.229 -1.634
CH3CH(NH2)CH3 2-Propanamine 6.138 7.769 -1.632
CH3Br methyl bromide 3.985 5.610 -1.625
C10H16 adamantane 14.306 15.930 -1.624
C2H8N2 Ethylenediamine 5.578 7.200 -1.622
CH3Br methyl bromide 3.990 5.610 -1.620
C3H4N2 1H-Pyrazole 5.614 7.230 -1.616
C4H4O Furan 5.618 7.230 -1.612
C4H4O Furan 5.620 7.230 -1.610
CH3CH2CH2Br n-propyl bromide 7.461 9.070 -1.609
CH3CH2CH2CN Butanenitrile 6.794 8.400 -1.606
BrCN Cyanogen bromide 4.221 5.824 -1.602
BrCN Cyanogen bromide 4.221 5.824 -1.602
C24H12 Coronene 40.904 42.499 -1.595
C5H10O 3-Pentanone 8.337 9.930 -1.593
CF2Cl2 difluorodichloromethane 4.777 6.370 -1.593
CF2Cl2 difluorodichloromethane 4.779 6.370 -1.592
C4H4N2O2 Uracil 8.499 10.090 -1.591
C3H8O2 Methane, dimethoxy- 6.128 7.700 -1.572
NH2CH2CH2CH3 1-Propanamine 6.136 7.700 -1.564
C5H12 Pentane 8.322 9.879 -1.558
C5H10O 2-Pentanone 8.390 9.930 -1.540
C5H10O 2-Pentanone 8.390 9.930 -1.540
CH2CHCH2CH2CH3 1-pentene 8.112 9.650 -1.537
C5H10 Cyclopentane 7.632 9.170 -1.537
C5H11N Piperidine 8.785 10.320 -1.535
C2H5Br Ethyl bromide 5.747 7.280 -1.533
C2H5Br Ethyl bromide 5.747 7.280 -1.533
C3H7OC3H7 di-n-propyl ether 10.687 12.219 -1.532
C4H10O Methyl propyl ether 7.338 8.860 -1.522
C5H8O Cyclopentanone 7.755 9.250 -1.495
CH3SOCH3 Dimethyl sulfoxide 6.483 7.969 -1.486
C5H11N Piperidine 8.839 10.320 -1.480
CH3CCH propyne 4.075 5.550 -1.475
CH3CCH propyne 4.076 5.550 -1.474
C4H4S Thiophene 7.544 9.010 -1.466
C3H4N2 1H-Imidazole 5.634 7.090 -1.456
H2S Hydrogen sulfide 2.179 3.631 -1.452
H2S Hydrogen sulfide 2.179 3.631 -1.452
AsH3 Arsine 4.019 5.468 -1.449
CH3COCH2CH3 2-Butanone 6.743 8.190 -1.447
CH3COCH2CH3 2-Butanone 6.744 8.190 -1.446
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.440 7.880 -1.440
C3H5Cl 1-Propene, 3-chloro- 5.989 7.400 -1.412
CH2CHCHO Acrolein 4.977 6.379 -1.402
CH3Cl Methyl chloride 3.016 4.416 -1.400
CH3Cl Methyl chloride 3.016 4.416 -1.399
CH2CHCH2CH3 1-Butene 6.433 7.830 -1.397
HBr hydrogen bromide 2.225 3.616 -1.390
CH3CH2CH2CH3 Butane 6.632 8.020 -1.388
C4H10O 2-Butanol, (.+/-.)- 7.187 8.570 -1.382
OCS Carbonyl sulfide 3.708 5.090 -1.382
OCS Carbonyl sulfide 3.708 5.090 -1.382
C6H5NO2 Nitrobenzene 10.884 12.259 -1.375
SiH4 Silane 3.404 4.777 -1.374
CHOCH2CH2CH3 Butanal 6.808 8.180 -1.372
C3H8O2 Methane, dimethoxy- 6.328 7.700 -1.372
SiH4 Silane 3.407 4.777 -1.371
N2O4 Dinitrogen tetroxide 5.135 6.495 -1.360
C4H2 Diacetylene 5.451 6.811 -1.359
N2O4 Dinitrogen tetroxide 5.136 6.495 -1.359
CH3CH(CH3)CH3 Isobutane 6.653 8.009 -1.356
CH3CCCH3 2-Butyne 6.130 7.480 -1.350
C4H6O2 2,3-Butanedione 6.851 8.201 -1.349
C4H6O2 2,3-Butanedione 6.852 8.201 -1.348
C4H6O2 2,3-Butanedione 6.852 8.201 -1.348
CHOCHCHCH3 2-Butenal 7.153 8.500 -1.347
C4H10O 1-Butanol 7.223 8.570 -1.347
C2H5SC2H5 Diethyl sulfide 9.204 10.549 -1.345
CH3CH2COOH Propanoic Acid 5.618 6.960 -1.343
C4H10O 1-Butanol 7.228 8.570 -1.342
C3H7NO dimethylformamide 6.469 7.809 -1.340
C3H7NO dimethylformamide 6.470 7.809 -1.339
CH3CH2CH2CH3 Butane 6.686 8.020 -1.334
PF3 Phosphorus trifluoride 3.087 4.414 -1.327
CH3CH2NH2 Ethylamine 4.544 5.870 -1.325
C4H10O Ethoxy ethane 7.405 8.730 -1.324
C4H10O Ethoxy ethane 7.408 8.730 -1.321
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.737 8.049 -1.313
CH2CO Ketene 3.091 4.400 -1.309
CH2CO Ketene 3.091 4.400 -1.309
C2H2 Acetylene 2.186 3.487 -1.301
C2H2 Acetylene 2.186 3.487 -1.301
CF3Br Bromotrifluoromethane 4.349 5.650 -1.301
CH2FCl fluorochloromethane 3.210 4.509 -1.299
C3H8O3 1,2,3-Propanetriol 6.562 7.860 -1.298
CF3Br Bromotrifluoromethane 4.353 5.650 -1.298
C4H4O2 2-Oxetanone, 4-methylene- 6.711 8.000 -1.290
CF3Cl Methane, chlorotrifluoro- 3.376 4.650 -1.274
CF3Cl Methane, chlorotrifluoro- 3.376 4.650 -1.274
CH2CHCHO Acrolein 5.109 6.379 -1.270
C5H9N Propanenitrile, 2,2-dimethyl- 8.321 9.591 -1.270
CH2CHCHO Acrolein 5.110 6.379 -1.269
CH3CHCHCH3 2-Butene, (E)- 6.613 7.880 -1.267
HCl Hydrogen chloride 1.261 2.515 -1.254
HCl Hydrogen chloride 1.261 2.515 -1.253
CH3SH Methanethiol 3.947 5.186 -1.240
CH3SH Methanethiol 3.948 5.186 -1.238
CH2CHCH3 Propene 4.753 5.990 -1.237
CH2CHCH3 Propene 4.754 5.990 -1.236
C4H8O2 Ethyl acetate 7.391 8.620 -1.229
C12H10 biphenyl 18.414 19.640 -1.226
C2H6O2 1,2-Ethanediol 4.491 5.710 -1.219
C2H4 Ethylene 2.992 4.188 -1.196
C2H4 Ethylene 2.993 4.188 -1.195
C3H6 Cyclopropane 4.464 5.640 -1.176
C3H6 Cyclopropane 4.465 5.640 -1.175
CH3CH2CHO Propanal 5.179 6.350 -1.171
C4H8O2 1,4-Dioxane 7.276 8.430 -1.154
C6H5CN phenyl cyanide 10.828 11.981 -1.153
C3F8 perfluoropropane 5.372 6.525 -1.153
PH3 Phosphine 3.089 4.237 -1.148
PH3 Phosphine 3.091 4.237 -1.146
N2H4 Hydrazine 2.316 3.460 -1.144
O3 Ozone 1.960 3.079 -1.119
CH3COOCH3 methyl acetate 5.693 6.811 -1.117
C2H5CN ethyl cyanide 5.125 6.240 -1.115
C2H5CN ethyl cyanide 5.126 6.240 -1.114
HCOOC2H5 Ethyl formate 5.767 6.880 -1.113
C3H7ONO Propyl nitrite 7.387 8.500 -1.113
CH3OCH3 Dimethyl ether 4.053 5.160 -1.107
CH3OCH3 Dimethyl ether 4.053 5.160 -1.107
CHF2Cl difluorochloromethane 3.333 4.440 -1.107
CH3COOH Acetic acid 4.050 5.149 -1.100
C4H5N (E)-2-Butenenitrile 7.102 8.201 -1.099
CH3COCH3 Acetone 5.172 6.270 -1.098
CH3COCH3 Acetone 5.172 6.270 -1.097
CH3CH2OH Ethanol 4.016 5.112 -1.096
CH3CH2OH Ethanol 4.016 5.112 -1.096
CH3COCH3 Acetone 5.174 6.270 -1.095
CH3CONH2 Acetamide 4.574 5.670 -1.095
CH2CCH2 allene 4.600 5.690 -1.090
CH2CCH2 allene 4.602 5.690 -1.088
C3H7OH 1-Propanol 5.591 6.670 -1.079
C3H7OH 1-Propanol 5.601 6.670 -1.069
CH3CHOHCH3 Isopropyl alcohol 5.609 6.670 -1.060
CHONH2 formamide 3.053 4.080 -1.026
CHONH2 formamide 3.054 4.080 -1.025
C2N2 Cyanogen 4.000 5.015 -1.015
C3H7ONO Propyl nitrite 7.488 8.500 -1.012
C3H6O3 1,3,5-Trioxane 6.008 7.020 -1.012
CH3NO2 Methane, nitro- 3.790 4.800 -1.010
CH3OCHO methyl formate 4.079 5.050 -0.971
C2H4O Ethylene oxide 3.465 4.431 -0.966
C2H4O Ethylene oxide 3.466 4.431 -0.964
CF3CHF2 pentafluoroethane 3.679 4.623 -0.944
C2F6 hexafluoroethane 3.730 4.668 -0.938
SO2 Sulfur dioxide 2.946 3.882 -0.936
SO2 Sulfur dioxide 2.946 3.882 -0.936
CF3CH2F 1,1,1,2-tetrafluoroethane 3.625 4.549 -0.924
SeF6 Selenium hexafluoride 4.401 5.320 -0.919
NO2 Nitrogen dioxide 2.005 2.910 -0.906
NO2 Nitrogen dioxide 2.005 2.910 -0.905
CH3NHCH3 Dimethylamine 4.575 5.447 -0.872
B2H6 Diborane 4.251 5.115 -0.864
B2H6 Diborane 4.253 5.115 -0.862
CH3NH2 methyl amine 2.896 3.754 -0.858
CH3NH2 methyl amine 2.896 3.754 -0.857
C3H8 Propane 5.068 5.921 -0.854
C3H8 Propane 5.071 5.921 -0.851
CH3CF3 Ethane, 1,1,1-trifluoro- 3.549 4.400 -0.851
NH3 Ammonia 1.257 2.103 -0.845
NH3 Ammonia 1.258 2.103 -0.845
N(CH3)3 Trimethylamine 6.232 7.076 -0.843
C2H6 Ethane 3.393 4.226 -0.833
N2O Nitrous oxide 2.166 2.998 -0.832
N2O Nitrous oxide 2.167 2.998 -0.831
CH3OH Methyl alcohol 2.388 3.210 -0.821
CH3OH Methyl alcohol 2.389 3.210 -0.821
HCOOH Formic acid 2.502 3.319 -0.818
HCOOH Formic acid 2.502 3.319 -0.817
HCN Hydrogen cyanide 1.784 2.593 -0.809
HCN Hydrogen cyanide 1.784 2.593 -0.809
SO3 Sulfur trioxide 3.501 4.297 -0.796
SO3 Sulfur trioxide 3.501 4.297 -0.796
CH3CN Acetonitrile 3.497 4.280 -0.782
CH3CN Acetonitrile 3.498 4.280 -0.782
H2CO Formaldehyde 2.000 2.770 -0.769
H2CO Formaldehyde 2.001 2.770 -0.769
F2SO Thionyl Fluoride 3.160 3.927 -0.767
C2H6 Ethane 3.467 4.226 -0.759
C2H6 Ethane 3.468 4.226 -0.759
HCOOH Formic acid 2.563 3.319 -0.756
CH2F2 Methane, difluoro- 2.011 2.761 -0.749
CH2F2 Methane, difluoro- 2.011 2.761 -0.749
CHF3 Methane, trifluoro- 2.062 2.801 -0.739
CHF3 Methane, trifluoro- 2.062 2.801 -0.739
CH3COCH3 Acetone 5.535 6.270 -0.735
CF4 Carbon tetrafluoride 2.099 2.824 -0.725
SF6 Sulfur Hexafluoride 3.771 4.490 -0.719
SF6 Sulfur Hexafluoride 3.773 4.490 -0.717
H2O Water 0.784 1.501 -0.717
H2O Water 0.784 1.501 -0.717
NF3 Nitrogen trifluoride 2.097 2.810 -0.713
NF3 Nitrogen trifluoride 2.098 2.810 -0.712
SiF4 Silicon tetrafluoride 2.650 3.319 -0.669
BF3 Borane, trifluoro- 1.764 2.420 -0.656
GeF4 Germanium tetrafluoride 3.405 4.050 -0.645
GeF4 Germanium tetrafluoride 3.407 4.050 -0.643
CH3CHO Acetaldehyde 3.636 4.278 -0.642
CH3CHO Acetaldehyde 3.636 4.278 -0.642
C5H8 Spiropentane 7.408 8.049 -0.641
C2H5F fluoroethane 3.539 4.164 -0.625
C3F6 hexafluoropropene 5.213 5.838 -0.625
CO2 Carbon dioxide 1.899 2.507 -0.609
CO2 Carbon dioxide 1.899 2.507 -0.609
CH3F Methyl fluoride 1.947 2.540 -0.593
CH3F Methyl fluoride 1.947 2.540 -0.593
O2 Oxygen diatomic 0.976 1.562 -0.586
CH4 Methane 1.862 2.448 -0.586
CH4 Methane 1.862 2.448 -0.586
C3H2N2 Malononitrile 5.206 5.790 -0.584
NO Nitric oxide 1.146 1.698 -0.552
C5H12 Butane, 2-methyl- 8.236 8.770 -0.534
FCN Cyanogen fluoride 2.026 2.550 -0.524
PF5 Phosphorus pentafluoride 3.129 3.650 -0.521
PF5 Phosphorus pentafluoride 3.130 3.650 -0.520
O2 Oxygen diatomic 1.044 1.562 -0.518
O2 Oxygen diatomic 1.044 1.562 -0.518
GeH4 Germane 4.259 4.770 -0.511
GeH4 Germane 4.260 4.770 -0.510
CO Carbon monoxide 1.444 1.953 -0.509
N2 Nitrogen diatomic 1.290 1.710 -0.420
N2 Nitrogen diatomic 1.290 1.710 -0.420
F2 Fluorine diatomic 0.782 1.160 -0.378
F2 Fluorine diatomic 0.783 1.160 -0.378
HF Hydrogen fluoride 0.428 0.800 -0.372
HF Hydrogen fluoride 0.428 0.800 -0.372
C6F6 hexafluorobenzene 9.217 9.580 -0.363
CO Carbon monoxide 1.631 1.953 -0.322
B3N3H6 borazine 7.758 8.000 -0.243
C10H8 Azulene 16.366 15.520 0.846
C10H8 Azulene 16.367 15.520 0.847
MgO magnesium oxide 7.251 1.750 5.501
CaO Calcium monoxide 12.145 2.841 9.305
CaO Calcium monoxide 12.146 2.841 9.305
K Potassium atom 71.775 43.400 28.375