return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for B1B95/6-31G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.889    
C60 Buckminsterfullerene 67.230 79.000 -11.770
Li Lithium atom 18.399 24.330 -5.931
C16H10 Pyrene 24.434 29.720 -5.286
CHBr3 bromoform 6.950 11.840 -4.890
CH3CHClCH2CH3 Butane, 2-chloro- 7.666 12.499 -4.833
C6H5Br bromobenzene 9.868 14.700 -4.832
SiH3Cl chlorosilane 4.476 9.113 -4.637
C14H10 Anthracene 22.196 26.700 -4.504
C24H12 Coronene 38.005 42.499 -4.494
PBr3 Phosphorus tribromide 10.156 14.380 -4.224
ClF3 Chlorine trifluoride 3.299 7.483 -4.185
BBr3 Boron tribromide 7.193 11.351 -4.158
CSe2 Carbon diselenide 7.186 11.269 -4.084
TiCl4 Titanium tetrachloride 10.936 15.001 -4.064
CH2ClCH2CH3 Propane, 1-chloro- 5.996 10.000 -4.004
CH2ClCH2CH3 Propane, 1-chloro- 6.077 10.000 -3.923
CH2Br2 dibromomethane 4.901 8.680 -3.779
ClF3 Chlorine trifluoride 3.746 7.483 -3.737
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.703 11.301 -3.598
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.494 17.886 -3.392
(CH3)3CC(CH3)3 tetramethylbutane 12.303 15.610 -3.307
GeCl4 Germanium Tetrachloride 9.196 12.490 -3.294
C10H8 naphthalene 14.225 17.400 -3.175
C10H22 Decane 15.940 19.100 -3.159
BCl3 Borane, trichloro- 5.546 8.700 -3.154
Br2 Bromine diatomic 3.298 6.431 -3.133
CH2ClCHCl2 1,1,2-trichloroethane 7.134 10.260 -3.126
C5H12O 1-Pentanol 8.489 11.581 -3.092
CH3CHBrCH3 i-propyl bromide 6.536 9.600 -3.064
C2H3Br vinyl bromide 4.526 7.590 -3.064
C9H20 Nonane 14.339 17.370 -3.031
CCl3CHO trichloroacetaldehyde 7.514 10.500 -2.986
CH2CHCHCH2 1,3-Butadiene 5.905 8.881 -2.976
CCl4 Carbon tetrachloride 7.088 10.002 -2.914
Cl2CS Thiophosgene 6.698 9.573 -2.875
AsCl3 Arsenous trichloride 8.500 11.370 -2.870
CH3CCl3 Ethane, 1,1,1-trichloro- 7.303 10.120 -2.816
CS2 Carbon disulfide 5.950 8.749 -2.799
C6H4Cl2 1,3-dichlorobenzene 10.949 13.729 -2.780
CHClCCl2 Trichloroethylene 6.980 9.751 -2.771
C6H5OCH3 Anisole 10.337 13.100 -2.763
C6H5CHCH2 Styrene 11.653 14.409 -2.757
C6H15N triethylamine 10.644 13.380 -2.735
C6H5CHO benzaldehyde 10.093 12.800 -2.707
HCCCl Chloroacetylene 3.372 6.070 -2.698
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.707 8.401 -2.694
C5H11Cl Pentane, 1-chloro- 9.325 12.000 -2.675
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.387 8.030 -2.643
CHCl3 Chloroform 5.527 8.129 -2.602
CH2Cl2 Methylene chloride 4.066 6.659 -2.593
CH3CH2CH2Br n-propyl bromide 6.502 9.070 -2.568
CFCl3 Trichloromonofluoromethane 5.708 8.249 -2.541
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.629 8.150 -2.521
BrCN Cyanogen bromide 3.313 5.824 -2.511
CH2CHCHCH2 1,3-Butadiene 6.373 8.881 -2.508
C6H5Cl chlorobenzene 9.369 11.861 -2.491
CH3Br methyl bromide 3.130 5.610 -2.480
C8H18 Octane 12.790 15.239 -2.449
SiCl4 Silane, tetrachloro- 8.839 11.269 -2.430
C2H5Br Ethyl bromide 4.856 7.280 -2.424
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.581 8.000 -2.420
PCl3 Phosphorus trichloride 8.214 10.634 -2.420
C6H5NH2 aniline 9.172 11.581 -2.409
HBr hydrogen bromide 1.213 3.616 -2.403
C6H5OH phenol 8.510 10.909 -2.399
CHFCl2 fluorodichloromethane 4.228 6.611 -2.382
H2Se Hydrogen selenide 2.398 4.770 -2.372
N2 Nitrogen diatomic -0.656 1.710 -2.366
CF3Br Bromotrifluoromethane 3.308 5.650 -2.342
CH3CHCl2 Ethane, 1,1-dichloro- 5.822 8.161 -2.339
C6H5F Fluorobenzene 7.863 10.200 -2.337
CH2CCl2 Ethene, 1,1-dichloro- 5.505 7.830 -2.326
C5H12 Propane, 2,2-dimethyl- 7.934 10.240 -2.305
C6H12 hex-1-ene 9.348 11.650 -2.302
C2H3Cl Ethene, chloro- 4.124 6.410 -2.287
C5H5N Pyridine 7.269 9.493 -2.225
C6H5CH3 toluene 9.637 11.861 -2.223
C6H10 1-Hexyne 8.695 10.900 -2.206
C7H16 heptane 11.189 13.371 -2.182
CCl2O Phosgene 4.610 6.790 -2.180
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.724 9.879 -2.156
C6H12 Cyclohexane 8.848 11.000 -2.151
C6H6 Benzene 7.813 9.959 -2.147
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.882 8.000 -2.119
CF2Cl2 difluorodichloromethane 4.255 6.370 -2.115
C3H7OC3H7 di-n-propyl ether 10.108 12.219 -2.112
CH3CH2Cl Ethyl chloride 4.479 6.590 -2.111
C4H5N Pyrrole 5.834 7.940 -2.106
BeH2 beryllium dihydride 2.247 4.340 -2.093
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.414 6.499 -2.085
C2H8N2 Ethylenediamine 5.118 7.200 -2.082
Cl2 Chlorine diatomic 2.534 4.610 -2.076
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.432 6.499 -2.068
C10H16 adamantane 13.869 15.930 -2.061
C6H4O2 parabenzoquinone 9.192 11.229 -2.038
C5H10O 3-Pentanone 7.897 9.930 -2.033
C6H14 Hexane 9.598 11.630 -2.032
C6H10O cyclohexanone 9.035 11.061 -2.025
C6H12 Cyclohexane 8.989 11.000 -2.010
C5H10 2-Pentene, (E)- 7.830 9.839 -2.010
C3H7OC3H7 di-n-propyl ether 10.214 12.219 -2.005
C5H12O Propane, 1-ethoxy- 8.676 10.680 -2.004
CH3SCH3 Dimethyl sulfide 5.547 7.550 -2.003
CH2CHCH2CH2CH3 1-pentene 7.660 9.650 -1.990
CH2ClCH2OH 2-Chloroethanol 4.895 6.880 -1.985
S Sulfur atom 0.926 2.900 -1.974
C6H5NO2 Nitrobenzene 10.286 12.259 -1.973
CHCCH2CH3 1-Butyne 5.446 7.410 -1.964
Si2H6 disilane 7.454 9.410 -1.955
C4H4O Furan 5.280 7.230 -1.950
C5H10O 2-Pentanone 7.980 9.930 -1.950
CH3CH2CH2CN Butanenitrile 6.465 8.400 -1.935
CH3CH(NH2)CH3 2-Propanamine 5.840 7.769 -1.930
NH2CH2CH2CH3 1-Propanamine 5.771 7.700 -1.929
C3H4N2 1H-Pyrazole 5.306 7.230 -1.924
P Phosphorus atom 1.708 3.630 -1.922
CH3CH2SH ethanethiol 5.466 7.380 -1.914
C2H4S Thiirane 5.009 6.910 -1.901
CH3CH2SH ethanethiol 5.484 7.380 -1.895
C5H11N Piperidine 8.441 10.320 -1.879
C3F8 perfluoropropane 4.646 6.525 -1.878
C5H8O Cyclopentanone 7.384 9.250 -1.866
C5H12 Pentane 8.016 9.879 -1.863
AsH3 Arsine 3.610 5.468 -1.858
C4H10O Methyl propyl ether 7.002 8.860 -1.858
C5H11N Piperidine 8.505 10.320 -1.814
C4H4S Thiophene 7.203 9.010 -1.807
C5H10 Cyclopentane 7.364 9.170 -1.805
C3H4N2 1H-Imidazole 5.289 7.090 -1.801
C4H6O2 2,3-Butanedione 6.411 8.201 -1.789
C6H5CN phenyl cyanide 10.207 11.981 -1.774
CH3COCH2CH3 2-Butanone 6.418 8.190 -1.772
C4H2 Diacetylene 5.056 6.811 -1.755
CF3Cl Methane, chlorotrifluoro- 2.911 4.650 -1.739
C3H8O3 1,2,3-Propanetriol 6.121 7.860 -1.739
CH3CCCH3 2-Butyne 5.754 7.480 -1.727
N2O4 Dinitrogen tetroxide 4.770 6.495 -1.725
CHOCH2CH2CH3 Butanal 6.460 8.180 -1.720
CH2CHCHO Acrolein 4.661 6.379 -1.719
C4H10O 2-Butanol, (.+/-.)- 6.858 8.570 -1.711
CH3CCH propyne 3.841 5.550 -1.709
C3H7NO dimethylformamide 6.107 7.809 -1.702
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.181 7.880 -1.700
CHOCHCHCH3 2-Butenal 6.803 8.500 -1.696
Cl Chlorine atom 0.489 2.180 -1.691
C4H10O 1-Butanol 6.883 8.570 -1.687
CH2CHCH2CH3 1-Butene 6.149 7.830 -1.681
CH3CH2COOH Propanoic Acid 5.284 6.960 -1.676
C3H8O2 Methane, dimethoxy- 6.058 7.700 -1.641
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.416 8.049 -1.634
C4H8O2 Ethyl acetate 6.988 8.620 -1.632
CH3Cl Methyl chloride 2.785 4.416 -1.631
C4H10O Ethoxy ethane 7.101 8.730 -1.629
CH2FCl fluorochloromethane 2.886 4.509 -1.623
C5H9N Propanenitrile, 2,2-dimethyl- 7.973 9.591 -1.617
CH3CH2NH2 Ethylamine 4.266 5.870 -1.604
C2H5SC2H5 Diethyl sulfide 8.955 10.549 -1.595
CH3CH2CH2CH3 Butane 6.428 8.020 -1.592
CH3CH(CH3)CH3 Isobutane 6.426 8.009 -1.584
OCS Carbonyl sulfide 3.510 5.090 -1.580
C4H4O2 2-Oxetanone, 4-methylene- 6.424 8.000 -1.576
H2S Hydrogen sulfide 2.070 3.631 -1.561
CH3CHCHCH3 2-Butene, (E)- 6.322 7.880 -1.559
C3H7ONO Propyl nitrite 6.954 8.500 -1.546
CH2CHCHO Acrolein 4.837 6.379 -1.542
As4 Arsenic tetramer 15.768 17.293 -1.525
CH3SOCH3 Dimethyl sulfoxide 6.448 7.969 -1.521
HCl Hydrogen chloride 1.005 2.515 -1.509
CHF2Cl difluorochloromethane 2.935 4.440 -1.505
C2H6O2 1,2-Ethanediol 4.209 5.710 -1.501
C4H8O2 1,4-Dioxane 6.930 8.430 -1.500
N2H4 Hydrazine 1.975 3.460 -1.485
C4H5N (E)-2-Butenenitrile 6.720 8.201 -1.480
C2F6 hexafluoroethane 3.200 4.668 -1.468
CF3CHF2 pentafluoroethane 3.157 4.623 -1.467
CH3CH2CHO Propanal 4.887 6.350 -1.463
CH2CO Ketene 2.939 4.400 -1.460
PF3 Phosphorus trifluoride 2.960 4.414 -1.455
CH2CHCH3 Propene 4.544 5.990 -1.446
C2H2 Acetylene 2.045 3.487 -1.442
C3H5Cl 1-Propene, 3-chloro- 5.964 7.400 -1.437
HCOOC2H5 Ethyl formate 5.446 6.880 -1.434
Ar Argon atom 0.239 1.664 -1.425
C3H7ONO Propyl nitrite 7.079 8.500 -1.421
CH3COOCH3 methyl acetate 5.400 6.811 -1.411
CH3CONH2 Acetamide 4.265 5.670 -1.405
CF3CH2F 1,1,1,2-tetrafluoroethane 3.159 4.549 -1.390
SiH4 Silane 3.395 4.777 -1.383
C2H5CN ethyl cyanide 4.868 6.240 -1.372
CH3COCH3 Acetone 4.898 6.270 -1.371
CH3SH Methanethiol 3.823 5.186 -1.363
C3H7OH 1-Propanol 5.310 6.670 -1.359
C3H6 Cyclopropane 4.293 5.640 -1.347
CH3COOH Acetic acid 3.814 5.149 -1.335
C3H6O3 1,3,5-Trioxane 5.691 7.020 -1.328
C2H4 Ethylene 2.867 4.188 -1.320
C3H7OH 1-Propanol 5.350 6.670 -1.320
CH3OCH3 Dimethyl ether 3.841 5.160 -1.319
GeF4 Germanium tetrafluoride 2.733 4.050 -1.316
CH3CHOHCH3 Isopropyl alcohol 5.354 6.670 -1.316
CH3CH2OH Ethanol 3.797 5.112 -1.316
CH2CCH2 allene 4.390 5.690 -1.300
CHONH2 formamide 2.788 4.080 -1.292
CHONH2 formamide 2.788 4.080 -1.292
C2N2 Cyanogen 3.743 5.015 -1.272
C3F6 hexafluoropropene 4.582 5.838 -1.257
C6F6 hexafluorobenzene 8.337 9.580 -1.243
O3 Ozone 1.841 3.079 -1.238
CH3NO2 Methane, nitro- 3.573 4.800 -1.227
C2H6O2S Dimethyl sulfone 7.181 8.401 -1.219
SeF6 Selenium hexafluoride 4.107 5.320 -1.213
CH3CF3 Ethane, 1,1,1-trifluoro- 3.187 4.400 -1.213
CH3OCHO methyl formate 3.849 5.050 -1.201
PH3 Phosphine 3.076 4.237 -1.161
NH3 Ammonia 0.965 2.103 -1.138
GeH4 Germane 3.656 4.770 -1.114
C2H4O Ethylene oxide 3.317 4.431 -1.113
CH3NH2 methyl amine 2.650 3.754 -1.104
CH3NHCH3 Dimethylamine 4.352 5.447 -1.095
B Boron atom 1.944 3.030 -1.086
N(CH3)3 Trimethylamine 5.995 7.076 -1.081
CF4 Carbon tetrafluoride 1.754 2.824 -1.070
CHF3 Methane, trifluoro- 1.735 2.801 -1.066
C3H8 Propane 4.877 5.921 -1.044
NO2 Nitrogen dioxide 1.869 2.910 -1.042
HCOOH Formic acid 2.296 3.319 -1.023
CH2F2 Methane, difluoro- 1.740 2.761 -1.021
B2H6 Diborane 4.123 5.115 -0.992
CH3OH Methyl alcohol 2.226 3.210 -0.984
CH3CN Acetonitrile 3.308 4.280 -0.971
HCOOH Formic acid 2.350 3.319 -0.970
C2H6 Ethane 3.257 4.226 -0.969
N2O Nitrous oxide 2.039 2.998 -0.959
NF3 Nitrogen trifluoride 1.857 2.810 -0.952
BF3 Borane, trifluoro- 1.481 2.420 -0.939
C5H8 Spiropentane 7.116 8.049 -0.933
H2CO Formaldehyde 1.838 2.770 -0.931
HCN Hydrogen cyanide 1.678 2.593 -0.915
C3H2N2 Malononitrile 4.897 5.790 -0.892
C2H6 Ethane 3.337 4.226 -0.889
SiF4 Silicon tetrafluoride 2.449 3.319 -0.870
CH3CHO Acetaldehyde 3.414 4.278 -0.864
C2H5F fluoroethane 3.310 4.164 -0.854
H2O Water 0.652 1.501 -0.849
C5H12 Butane, 2-methyl- 7.948 8.770 -0.821
SO2 Sulfur dioxide 3.081 3.882 -0.802
CH3F Methyl fluoride 1.763 2.540 -0.777
O2 Oxygen diatomic 0.826 1.562 -0.736
CO2 Carbon dioxide 1.772 2.507 -0.735
B3N3H6 borazine 7.292 8.000 -0.709
FCN Cyanogen fluoride 1.871 2.550 -0.679
NO Nitric oxide 1.033 1.698 -0.665
CH4 Methane 1.787 2.448 -0.661
O2 Oxygen diatomic 0.916 1.562 -0.646
F2SO Thionyl Fluoride 3.291 3.927 -0.635
CO Carbon monoxide 1.372 1.953 -0.581
F2 Fluorine diatomic 0.594 1.160 -0.566
HF Hydrogen fluoride 0.283 0.800 -0.517
N2 Nitrogen diatomic 1.196 1.710 -0.514
PF5 Phosphorus pentafluoride 3.137 3.650 -0.513
P4 Phosphorus tetramer 13.151 13.589 -0.437
Be Beryllium atom 5.203 5.600 -0.397
CO Carbon monoxide 1.614 1.953 -0.339
SF6 Sulfur Hexafluoride 4.276 4.490 -0.214
SO3 Sulfur trioxide 4.109 4.297 -0.188
C10H8 Azulene 15.648 15.520 0.128
MgO magnesium oxide 7.423 1.750 5.673
CaO Calcium monoxide 15.203 2.841 12.363