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 B97D3/6-311+G(3df,2p)

species name calculated experimental difference
C4H8O2 Butanoic acid 9.001    
NaLi lithium sodium 35.600 39.999 -4.400
NaLi lithium sodium 35.627 39.999 -4.373
ClF3 Chlorine trifluoride 4.242 7.483 -3.241
SiH3Cl chlorosilane 6.326 9.113 -2.788
SiH3Cl chlorosilane 6.329 9.113 -2.784
ClF3 Chlorine trifluoride 4.802 7.483 -2.682
CH3CHClCH2CH3 Butane, 2-chloro- 10.087 12.499 -2.412
CH2ClCH2CH3 Propane, 1-chloro- 8.137 10.000 -1.863
CH2ClCH2CH3 Propane, 1-chloro- 8.241 10.000 -1.759
BeH2 beryllium dihydride 3.154 4.340 -1.186
CH2ClCH2CH2CH3 Butane, 1-chloro- 10.178 11.301 -1.123
C5H12O 1-Pentanol 10.704 11.581 -0.876
CH2CHCHCH2 1,3-Butadiene 8.089 8.881 -0.792
C6H5Br bromobenzene 13.972 14.700 -0.727
CS2 Carbon disulfide 8.071 8.749 -0.677
CS2 Carbon disulfide 8.073 8.749 -0.676
HCCCl Chloroacetylene 5.599 6.070 -0.471
CSe2 Carbon diselenide 10.817 11.269 -0.452
PF3 Phosphorus trifluoride 3.966 4.414 -0.448
(CH3)3CC(CH3)3 tetramethylbutane 15.201 15.610 -0.409
(CH3)3CC(CH3)3 tetramethylbutane 15.211 15.610 -0.399
O3 Ozone 2.713 3.079 -0.366
TiCl4 Titanium tetrachloride 14.642 15.001 -0.359
C2H4S Thiirane 6.594 6.910 -0.316
C2H3Br vinyl bromide 7.307 7.590 -0.283
C5H12 Propane, 2,2-dimethyl- 9.965 10.240 -0.275
CH3CH2Cl Ethyl chloride 6.316 6.590 -0.274
BCl3 Borane, trichloro- 8.437 8.700 -0.263
BCl3 Borane, trichloro- 8.440 8.700 -0.260
C6H12 Cyclohexane 10.747 11.000 -0.252
CH2CHCHCH2 1,3-Butadiene 8.630 8.881 -0.251
C2H3Cl Ethene, chloro- 6.180 6.410 -0.230
BrCN Cyanogen bromide 5.597 5.824 -0.226
BrCN Cyanogen bromide 5.598 5.824 -0.226
C2H6O2S Dimethyl sulfone 8.204 8.401 -0.197
HBr hydrogen bromide 3.428 3.616 -0.188
CH2Cl2 Methylene chloride 6.472 6.659 -0.188
CH2Cl2 Methylene chloride 6.473 6.659 -0.187
H2O Water 1.319 1.501 -0.182
H2O Water 1.319 1.501 -0.182
HD Deuterium hydride 0.611 0.791 -0.180
H2 Hydrogen diatomic 0.610 0.787 -0.177
CH3Br methyl bromide 5.434 5.610 -0.176
D2 Deuterium diatomic 0.611 0.783 -0.173
CH3Br methyl bromide 5.439 5.610 -0.171
NO2 Nitrogen dioxide 2.740 2.910 -0.170
NO2 Nitrogen dioxide 2.741 2.910 -0.170
C3H6 Cyclopropane 5.472 5.640 -0.168
H2S Hydrogen sulfide 3.463 3.631 -0.168
C3H6 Cyclopropane 5.473 5.640 -0.167
H2S Hydrogen sulfide 3.464 3.631 -0.167
CH3SCH3 Dimethyl sulfide 7.394 7.550 -0.156
CH3SCH3 Dimethyl sulfide 7.398 7.550 -0.152
C2H4O Ethylene oxide 4.289 4.431 -0.142
Cl2 Chlorine diatomic 4.468 4.610 -0.142
C2H4O Ethylene oxide 4.291 4.431 -0.140
H2CO Formaldehyde 2.630 2.770 -0.140
H2CO Formaldehyde 2.630 2.770 -0.139
C6H12 Cyclohexane 10.862 11.000 -0.138
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.366 6.499 -0.133
N2O Nitrous oxide 2.872 2.998 -0.126
N2O Nitrous oxide 2.872 2.998 -0.125
C5H10 Cyclopentane 9.045 9.170 -0.125
AsH3 Arsine 5.349 5.468 -0.119
CH3CH2CH2CN Butanenitrile 8.286 8.400 -0.114
CH3CHBrCH3 i-propyl bromide 9.497 9.600 -0.103
H2Se Hydrogen selenide 4.673 4.770 -0.097
OCS Carbonyl sulfide 4.995 5.090 -0.095
CH2F2 Methane, difluoro- 2.666 2.761 -0.095
CH2F2 Methane, difluoro- 2.666 2.761 -0.094
OCS Carbonyl sulfide 4.997 5.090 -0.093
CH2CO Ketene 4.308 4.400 -0.092
CH2CO Ketene 4.309 4.400 -0.091
SiH4 Silane 4.686 4.777 -0.091
SiH4 Silane 4.691 4.777 -0.087
P4 Phosphorus tetramer 13.507 13.589 -0.082
NH3 Ammonia 2.023 2.103 -0.080
NH3 Ammonia 2.023 2.103 -0.080
SO2 Sulfur dioxide 3.810 3.882 -0.073
HCl Hydrogen chloride 2.442 2.515 -0.073
HCl Hydrogen chloride 2.442 2.515 -0.073
C2H4 Ethylene 4.116 4.188 -0.072
SO2 Sulfur dioxide 3.811 3.882 -0.071
C2H4 Ethylene 4.117 4.188 -0.070
N2H4 Hydrazine 3.390 3.460 -0.070
HF Hydrogen fluoride 0.732 0.800 -0.069
CH3CH2OH Ethanol 5.044 5.112 -0.069
HF Hydrogen fluoride 0.732 0.800 -0.068
CH3CH2OH Ethanol 5.045 5.112 -0.068
CH3Cl Methyl chloride 4.351 4.416 -0.065
CH3Cl Methyl chloride 4.351 4.416 -0.065
CH3CH(NH2)CH3 2-Propanamine 7.706 7.769 -0.064
CH3OCH3 Dimethyl ether 5.099 5.160 -0.061
CH3OCH3 Dimethyl ether 5.100 5.160 -0.060
CH3OH Methyl alcohol 3.150 3.210 -0.059
H2+ Hydrogen cation 0.411 0.469 -0.059
CH3OH Methyl alcohol 3.152 3.210 -0.058
O2 Oxygen diatomic 1.512 1.562 -0.050
O2 Oxygen diatomic 1.512 1.562 -0.050
PCl3 Phosphorus trichloride 10.585 10.634 -0.048
P Phosphorus atom 3.584 3.630 -0.046
Si2H6 disilane 9.364 9.410 -0.046
HCN Hydrogen cyanide 2.554 2.593 -0.039
HCN Hydrogen cyanide 2.554 2.593 -0.039
C3H8O2 Methane, dimethoxy- 7.662 7.700 -0.038
CH3CH2CH2CH3 Butane 7.984 8.020 -0.036
CH3CH2NH2 Ethylamine 5.835 5.870 -0.035
NH2CH2CH2CH3 1-Propanamine 7.676 7.700 -0.024
CH3CH2SH ethanethiol 7.357 7.380 -0.023
CH3F Methyl fluoride 2.519 2.540 -0.021
CH3F Methyl fluoride 2.519 2.540 -0.020
C2H2 Acetylene 3.469 3.487 -0.018
C2H2 Acetylene 3.470 3.487 -0.017
CH3CCH propyne 5.534 5.550 -0.016
CH3CCH propyne 5.534 5.550 -0.016
F2 Fluorine diatomic 1.151 1.160 -0.009
F2 Fluorine diatomic 1.152 1.160 -0.008
NO Nitric oxide 1.693 1.698 -0.005
C2H6O2 1,2-Ethanediol 5.716 5.710 0.006
SO3 Sulfur trioxide 4.304 4.297 0.007
SO3 Sulfur trioxide 4.305 4.297 0.008
B2H6 Diborane 5.137 5.115 0.022
B2H6 Diborane 5.137 5.115 0.022
CH2CHCHO Acrolein 6.411 6.379 0.032
CH4 Methane 2.480 2.448 0.032
CH4 Methane 2.480 2.448 0.032
CHF3 Methane, trifluoro- 2.836 2.801 0.035
CHF3 Methane, trifluoro- 2.836 2.801 0.036
C5H8O Cyclopentanone 9.286 9.250 0.036
CH2FCl fluorochloromethane 4.546 4.509 0.037
CO Carbon monoxide 1.992 1.953 0.039
C2H6 Ethane 4.267 4.226 0.041
CH3CH2CH2CH3 Butane 8.061 8.020 0.041
BF3 Borane, trifluoro- 2.461 2.420 0.041
CH3CH2SH ethanethiol 7.423 7.380 0.043
NF3 Nitrogen trifluoride 2.860 2.810 0.051
NF3 Nitrogen trifluoride 2.860 2.810 0.051
C4H10O Methyl propyl ether 8.912 8.860 0.052
CO2 Carbon dioxide 2.560 2.507 0.053
CCl2O Phosgene 6.843 6.790 0.053
CO2 Carbon dioxide 2.561 2.507 0.053
CHFCl2 fluorodichloromethane 6.670 6.611 0.059
C5H10 2-Pentene, (E)- 9.899 9.839 0.060
C2H6 Ethane 4.286 4.226 0.060
C2H6 Ethane 4.286 4.226 0.060
Cl2CS Thiophosgene 9.634 9.573 0.062
N2 Nitrogen diatomic 1.774 1.710 0.064
N2 Nitrogen diatomic 1.774 1.710 0.064
CH3CH2CHO Propanal 6.416 6.350 0.066
CH3CH2COOH Propanoic Acid 7.028 6.960 0.068
CH3NO2 Methane, nitro- 4.868 4.800 0.068
N2O4 Dinitrogen tetroxide 6.565 6.495 0.070
N2O4 Dinitrogen tetroxide 6.566 6.495 0.071
CH3COOH Acetic acid 5.222 5.149 0.073
CH3CH(CH3)CH3 Isobutane 8.083 8.009 0.074
C2N2 Cyanogen 5.089 5.015 0.075
CHCCH2CH3 1-Butyne 7.493 7.410 0.083
C6H10O cyclohexanone 11.145 11.061 0.085
C5H12 Pentane 9.964 9.879 0.085
CH3COCH2CH3 2-Butanone 8.275 8.190 0.085
CH3COCH2CH3 2-Butanone 8.276 8.190 0.086
CH3NH2 methyl amine 3.843 3.754 0.089
CH3NH2 methyl amine 3.843 3.754 0.090
CH2Br2 dibromomethane 8.770 8.680 0.090
CH2Br2 dibromomethane 8.771 8.680 0.090
HCOOH Formic acid 3.413 3.319 0.094
HCOOH Formic acid 3.413 3.319 0.094
C2H8N2 Ethylenediamine 7.297 7.200 0.097
C2H5CN ethyl cyanide 6.353 6.240 0.113
C2H5CN ethyl cyanide 6.353 6.240 0.113
CF4 Carbon tetrafluoride 2.939 2.824 0.114
CH2CHCH3 Propene 6.108 5.990 0.119
CH2CHCH3 Propene 6.109 5.990 0.119
CHOCH2CH2CH3 Butanal 8.302 8.180 0.122
CH2ClCH2OH 2-Chloroethanol 7.014 6.880 0.133
C3H8O2 Methane, dimethoxy- 7.836 7.700 0.136
F2SO Thionyl Fluoride 4.063 3.927 0.136
C4H4O Furan 7.366 7.230 0.136
C4H4O Furan 7.368 7.230 0.138
C5H10O 3-Pentanone 10.072 9.930 0.142
C5H5N Pyridine 9.636 9.493 0.143
C5H11Cl Pentane, 1-chloro- 12.144 12.000 0.144
Br2 Bromine diatomic 6.578 6.431 0.147
AsCl3 Arsenous trichloride 11.517 11.370 0.147
CHONH2 formamide 4.227 4.080 0.148
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.178 8.030 0.148
CHONH2 formamide 4.228 4.080 0.148
Br2 Bromine diatomic 6.580 6.431 0.149
C3H7NO dimethylformamide 7.962 7.809 0.152
CF3Cl Methane, chlorotrifluoro- 4.803 4.650 0.153
C3H7NO dimethylformamide 7.962 7.809 0.153
CF3Cl Methane, chlorotrifluoro- 4.804 4.650 0.154
C3H4N2 1H-Pyrazole 7.386 7.230 0.156
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.036 7.880 0.156
CH3OCHO methyl formate 5.208 5.050 0.158
CF3CH2F 1,1,1,2-tetrafluoroethane 4.709 4.549 0.159
SiF4 Silicon tetrafluoride 3.479 3.319 0.159
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.575 8.401 0.175
CH3CF3 Ethane, 1,1,1-trifluoro- 4.577 4.400 0.178
PH3 Phosphine 4.415 4.237 0.179
HCOOH Formic acid 3.498 3.319 0.179
PH3 Phosphine 4.417 4.237 0.180
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.230 8.049 0.181
CH2CHCH2CH2CH3 1-pentene 9.834 9.650 0.184
CH2CHCHO Acrolein 6.576 6.379 0.197
C5H12O Propane, 1-ethoxy- 10.876 10.680 0.197
CH2CHCHO Acrolein 6.576 6.379 0.197
C5H11N Piperidine 10.517 10.320 0.198
CH3CN Acetonitrile 4.478 4.280 0.198
CH3CN Acetonitrile 4.479 4.280 0.199
GeF4 Germanium tetrafluoride 4.253 4.050 0.203
GeF4 Germanium tetrafluoride 4.256 4.050 0.206
C3H7OH 1-Propanol 6.880 6.670 0.210
C2H5Br Ethyl bromide 7.491 7.280 0.210
C2H5Br Ethyl bromide 7.491 7.280 0.211
CH3SH Methanethiol 5.400 5.186 0.213
CH3CCCH3 2-Butyne 7.695 7.480 0.214
CH3SH Methanethiol 5.401 5.186 0.215
PBr3 Phosphorus tribromide 14.596 14.380 0.216
C4H10O 1-Butanol 8.786 8.570 0.216
CH3COCH3 Acetone 6.488 6.270 0.219
CH3COCH3 Acetone 6.488 6.270 0.219
C4H10O 1-Butanol 8.788 8.570 0.219
CH3COCH3 Acetone 6.489 6.270 0.220
C2H5F fluoroethane 4.384 4.164 0.220
C3H7OH 1-Propanol 6.891 6.670 0.221
FCN Cyanogen fluoride 2.780 2.550 0.230
C4H10O 2-Butanol, (.+/-.)- 8.800 8.570 0.231
CF3Br Bromotrifluoromethane 5.883 5.650 0.233
CH3CHCHCH3 2-Butene, (E)- 8.114 7.880 0.234
SF6 Sulfur Hexafluoride 4.725 4.490 0.235
SF6 Sulfur Hexafluoride 4.725 4.490 0.235
CF3Br Bromotrifluoromethane 5.885 5.650 0.235
CH2CHCH2CH3 1-Butene 8.066 7.830 0.236
CH3SOCH3 Dimethyl sulfoxide 8.215 7.969 0.246
C3H8 Propane 6.168 5.921 0.246
C3H8 Propane 6.169 5.921 0.248
HCOOC2H5 Ethyl formate 7.131 6.880 0.251
C4H10O Ethoxy ethane 8.983 8.730 0.253
C5H10O 2-Pentanone 10.184 9.930 0.254
C5H10O 2-Pentanone 10.184 9.930 0.255
C4H10O Ethoxy ethane 8.984 8.730 0.255
CF3CHF2 pentafluoroethane 4.879 4.623 0.256
C6H14 Hexane 11.891 11.630 0.261
CH3COOCH3 methyl acetate 7.075 6.811 0.265
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.146 9.879 0.267
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.268 8.000 0.267
CH2ClCHCl2 1,1,2-trichloroethane 10.528 10.260 0.268
CH3CHCl2 Ethane, 1,1-dichloro- 8.429 8.161 0.268
C6H5F Fluorobenzene 10.473 10.200 0.273
CHF2Cl difluorochloromethane 4.723 4.440 0.284
C5H11N Piperidine 10.604 10.320 0.284
SeF6 Selenium hexafluoride 5.606 5.320 0.287
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.439 8.150 0.288
C4H5N Pyrrole 8.232 7.940 0.292
C4H6O2 2,3-Butanedione 8.493 8.201 0.292
C4H6O2 2,3-Butanedione 8.493 8.201 0.292
C4H6O2 2,3-Butanedione 8.493 8.201 0.293
C6H12 hex-1-ene 11.952 11.650 0.302
CH3CHOHCH3 Isopropyl alcohol 6.977 6.670 0.307
CHBr3 bromoform 12.150 11.840 0.310
C6H15N triethylamine 13.702 13.380 0.323
CHOCHCHCH3 2-Butenal 8.825 8.500 0.326
C4H8O2 1,4-Dioxane 8.776 8.430 0.346
C3H4N2 1H-Imidazole 7.445 7.090 0.355
CH2CHCH2CH2CH3 1-pentene 10.005 9.650 0.355
C9H20 Nonane 17.727 17.370 0.357
CH3CONH2 Acetamide 6.027 5.670 0.358
CH3NHCH3 Dimethylamine 5.808 5.447 0.360
C6H5OCH3 Anisole 13.461 13.100 0.362
C2F6 hexafluoroethane 5.033 4.668 0.365
PF5 Phosphorus pentafluoride 4.018 3.650 0.368
PF5 Phosphorus pentafluoride 4.018 3.650 0.368
CH3CHO Acetaldehyde 4.651 4.278 0.373
CH3CHO Acetaldehyde 4.651 4.278 0.373
C4H4O2 2-Oxetanone, 4-methylene- 8.375 8.000 0.374
CH3CCl3 Ethane, 1,1,1-trichloro- 10.509 10.120 0.390
CF2Cl2 difluorodichloromethane 6.761 6.370 0.391
CF2Cl2 difluorodichloromethane 6.762 6.370 0.391
C4H8O2 Ethyl acetate 9.014 8.620 0.394
CCl3CHO trichloroacetaldehyde 10.901 10.500 0.401
CH2CCl2 Ethene, 1,1-dichloro- 8.235 7.830 0.405
C3H8O3 1,2,3-Propanetriol 8.275 7.860 0.415
C6H5CHO benzaldehyde 13.217 12.800 0.417
C6H5CHO benzaldehyde 13.218 12.800 0.418
CH3CH2CH2Br n-propyl bromide 9.490 9.070 0.420
C6H5OH phenol 11.331 10.909 0.421
CH3C6H4CH3 paraxylene 14.692 14.260 0.432
CH2CCH2 allene 6.134 5.690 0.444
CH2CCH2 allene 6.134 5.690 0.444
C3H7OC3H7 di-n-propyl ether 12.663 12.219 0.444
SiCl4 Silane, tetrachloro- 11.715 11.269 0.445
C7H16 heptane 13.823 13.371 0.452
C3H7ONO Propyl nitrite 8.952 8.500 0.452
GeCl4 Germanium Tetrachloride 12.949 12.490 0.458
C6H6 Benzene 10.418 9.959 0.459
C6H6 Benzene 10.419 9.959 0.460
C3H6O3 1,3,5-Trioxane 7.488 7.020 0.469
C10H16 adamantane 16.410 15.930 0.480
C5H9N Propanenitrile, 2,2-dimethyl- 10.076 9.591 0.485
C6H10 1-Hexyne 11.390 10.900 0.489
CFCl3 Trichloromonofluoromethane 8.739 8.249 0.490
CHCl3 Chloroform 8.629 8.129 0.500
CHCl3 Chloroform 8.630 8.129 0.500
C4H5N (E)-2-Butenenitrile 8.715 8.201 0.514
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.524 8.000 0.523
C8H18 Octane 15.773 15.239 0.534
GeH4 Germane 5.309 4.770 0.539
GeH4 Germane 5.313 4.770 0.543
C3H7OC3H7 di-n-propyl ether 12.778 12.219 0.559
C3F8 perfluoropropane 7.086 6.525 0.561
C3H5Cl 1-Propene, 3-chloro- 7.969 7.400 0.568
C4H4N2O2 Uracil 10.660 10.090 0.570
CO Carbon monoxide 2.527 1.953 0.573
As4 Arsenic tetramer 17.869 17.293 0.576
As4 Arsenic tetramer 17.876 17.293 0.583
C3H7ONO Propyl nitrite 9.091 8.500 0.591
C10H22 Decane 19.692 19.100 0.593
C6H4O2 parabenzoquinone 11.824 11.229 0.594
BBr3 Boron tribromide 11.957 11.351 0.606
C4H4S Thiophene 9.636 9.010 0.627
C6H5CH3 toluene 12.522 11.861 0.662
CHClCCl2 Trichloroethylene 10.455 9.751 0.704
CCl4 Carbon tetrachloride 10.711 10.002 0.708
CCl4 Carbon tetrachloride 10.714 10.002 0.712
C6H5NH2 aniline 12.331 11.581 0.751
C3H2N2 Malononitrile 6.554 5.790 0.764
C4H2 Diacetylene 7.583 6.811 0.772
N(CH3)3 Trimethylamine 7.859 7.076 0.783
CH3COCH3 Acetone 7.097 6.270 0.827
C2H5SC2H5 Diethyl sulfide 11.384 10.549 0.834
C10H8 naphthalene 18.239 17.400 0.840
C16H10 Pyrene 30.561 29.720 0.841
N2 Nitrogen diatomic 2.554 1.710 0.844
C5H8 Spiropentane 8.901 8.049 0.851
C6H5Cl chlorobenzene 12.730 11.861 0.869
C6H5CHCH2 Styrene 15.280 14.409 0.870
C3F6 hexafluoropropene 6.727 5.838 0.889
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.878 17.886 0.992
C6H5NO2 Nitrobenzene 13.346 12.259 1.086
C5H12 Butane, 2-methyl- 9.909 8.770 1.140
C14H10 Anthracene 27.880 26.700 1.180
C6H5CN phenyl cyanide 13.232 11.981 1.251
C6H4Cl2 1,3-dichlorobenzene 15.141 13.729 1.412
C6F6 hexafluorobenzene 11.119 9.580 1.539
B3N3H6 borazine 9.617 8.000 1.616
C14H10 Phenanthrene 26.505 24.779 1.725
C12H10 biphenyl 22.104 19.640 2.463
C10H8 Azulene 19.800 15.520 4.280
C10H8 Azulene 19.806 15.520 4.286
CaO Calcium monoxide 7.489 2.841 4.648
CaO Calcium monoxide 7.489 2.841 4.648
MgO magnesium oxide 8.400 1.750 6.649
K Potassium atom 76.932 43.400 33.532