return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for HF/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.422    
CH3CHClCH2CH3 Butane, 2-chloro- 8.588 12.499 -3.911
C16H10 Pyrene 25.989 29.720 -3.731
C24H12 Coronene 39.170 42.499 -3.329
C2F6 hexafluoroethane 3.560 6.819 -3.260
C14H10 Anthracene 23.544 26.700 -3.156
CH2ClCH2CH3 Propane, 1-chloro- 6.882 10.000 -3.118
CH2ClCH2CH3 Propane, 1-chloro- 6.957 10.000 -3.043
C6H5Br bromobenzene 11.720 14.700 -2.980
PBr3 Phosphorus tribromide 11.623 14.380 -2.757
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.647 11.301 -2.654
GeCl4 Germanium Tetrachloride 10.026 12.490 -2.465
PCl3 Phosphorus trichloride 8.272 10.634 -2.362
CHBr3 bromoform 9.486 11.840 -2.354
AsCl3 Arsenous trichloride 9.092 11.370 -2.279
(CH3)3CC(CH3)3 tetramethylbutane 13.379 15.610 -2.231
BCl3 Borane, trichloro- 6.597 8.700 -2.103
CCl3CHO trichloroacetaldehyde 8.410 10.500 -2.091
SiCl4 Silane, tetrachloro- 9.238 11.269 -2.032
CH2CHCHCH2 1,3-Butadiene 6.857 8.881 -2.024
CH2ClCHCl2 1,1,2-trichloroethane 8.322 10.260 -1.938
CSe2 Carbon diselenide 9.417 11.269 -1.852
C6H15N triethylamine 11.540 13.380 -1.839
C10H8 naphthalene 15.576 17.400 -1.824
C2H6O2S Dimethyl sulfone 6.578 8.401 -1.823
C10H22 Decane 17.291 19.100 -1.808
C9H20 Nonane 15.579 17.370 -1.791
CS2 Carbon disulfide 6.964 8.749 -1.785
CH2Br2 dibromomethane 6.898 8.680 -1.782
BeH2 beryllium dihydride 2.561 4.340 -1.779
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.623 8.401 -1.778
CCl4 Carbon tetrachloride 8.225 10.002 -1.777
C6H5OCH3 Anisole 11.341 13.100 -1.758
CH3CCl3 Ethane, 1,1,1-trichloro- 8.374 10.120 -1.746
SeF6 Selenium hexafluoride 3.643 5.320 -1.677
CH3CHBrCH3 i-propyl bromide 7.935 9.600 -1.665
CH2Cl2 Methylene chloride 5.017 6.659 -1.642
CCl2O Phosgene 5.170 6.790 -1.620
C2H3Br vinyl bromide 5.978 7.590 -1.612
HCCCl Chloroacetylene 4.473 6.070 -1.596
CHFCl2 fluorodichloromethane 5.015 6.611 -1.595
CHCl3 Chloroform 6.599 8.129 -1.530
C5H12 Propane, 2,2-dimethyl- 8.720 10.240 -1.520
C6H10O cyclohexanone 9.552 11.061 -1.508
CH2CHCHCH2 1,3-Butadiene 7.386 8.881 -1.494
C6H5CHCH2 Styrene 12.918 14.409 -1.491
PF3 Phosphorus trifluoride 2.935 4.414 -1.479
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.591 8.030 -1.439
C6H12 Cyclohexane 9.564 11.000 -1.436
BrCN Cyanogen bromide 4.389 5.824 -1.435
C3H8O2 Methane, dimethoxy- 6.278 7.700 -1.422
CHClCCl2 Trichloroethylene 8.338 9.751 -1.413
C6H4O2 parabenzoquinone 9.822 11.229 -1.408
C6H5OH phenol 9.516 10.909 -1.393
CH3CHCl2 Ethane, 1,1-dichloro- 6.780 8.161 -1.380
C6H12 Cyclohexane 9.624 11.000 -1.376
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.124 6.499 -1.376
CF2Cl2 difluorodichloromethane 5.001 6.370 -1.369
C2H8N2 Ethylenediamine 5.833 7.200 -1.368
C8H18 Octane 13.872 15.239 -1.367
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.796 8.150 -1.354
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.149 6.499 -1.350
CH3CH2Cl Ethyl chloride 5.248 6.590 -1.342
CF3Br Bromotrifluoromethane 4.309 5.650 -1.341
CH2CHCl Ethene, chloro- 5.070 6.410 -1.340
C5H12O Propane, 1-ethoxy- 9.341 10.680 -1.339
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.666 8.000 -1.334
CH3SOCH3 Dimethyl sulfoxide 6.639 7.969 -1.330
CH3CH2CH2CN Butanenitrile 7.074 8.400 -1.326
C5H8O Cyclopentanone 7.929 9.250 -1.321
C5H10O 3-Pentanone 8.610 9.930 -1.320
C5H11N Piperidine 9.012 10.320 -1.308
C3H7NO dimethylformamide 6.506 7.809 -1.303
C6H5F Fluorobenzene 8.898 10.200 -1.302
C3H7OC3H7 di-n-propyl ether 10.923 12.219 -1.296
SF6 Sulfur Hexafluoride 3.201 4.490 -1.289
CH3CH(NH2)CH3 2-Propanamine 6.487 7.769 -1.282
CH3SCH3 Dimethyl sulfide 6.269 7.550 -1.281
C2H4S Thiirane 5.635 6.910 -1.275
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.614 9.879 -1.265
GeF4 Germanium tetrafluoride 2.785 4.050 -1.265
C5H5N Pyridine 8.231 9.493 -1.262
C3H8O2 Methane, dimethoxy- 6.442 7.700 -1.258
H2Se Hydrogen selenide 3.519 4.770 -1.251
C6H12 hex-1-ene 10.400 11.650 -1.250
Cl2 Chlorine diatomic 3.370 4.610 -1.240
C4H6O2 2,3-Butanedione 6.968 8.201 -1.233
C3H8O3 1,2,3-Propanetriol 6.631 7.860 -1.228
CH3CH2COOH Propanoic Acid 5.734 6.960 -1.226
NH2CH2CH2CH3 1-Propanamine 6.479 7.700 -1.221
CH2ClCH2OH 2-Chloroethanol 5.668 6.880 -1.212
C3H7ONO Propyl nitrite 7.291 8.500 -1.209
CH3COCH2CH3 2-Butanone 6.985 8.190 -1.205
CH3Br methyl bromide 4.408 5.610 -1.202
C3H7OC3H7 di-n-propyl ether 11.020 12.219 -1.200
C7H16 heptane 12.171 13.371 -1.200
CF3Cl Methane, chlorotrifluoro- 3.452 4.650 -1.199
Br2 Bromine diatomic 5.240 6.431 -1.191
C4H8O2 1,4-Dioxane 7.245 8.430 -1.185
CH3CH2SH ethanethiol 6.197 7.380 -1.183
CH2CCl2 Ethene, 1,1-dichloro- 6.653 7.830 -1.177
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.828 8.000 -1.172
CHOCHCHCH3 2-Butenal 7.332 8.500 -1.168
C3H7ONO Propyl nitrite 7.335 8.500 -1.165
C4H8O2 Ethyl acetate 7.462 8.620 -1.158
C5H10 2-Pentene, (E)- 8.683 9.839 -1.157
C6H4Cl2 1,3-dichlorobenzene 12.574 13.729 -1.155
C3H4N2 1H-Pyrazole 6.077 7.230 -1.153
C6H14 Hexane 10.477 11.630 -1.153
CH3CH2SH ethanethiol 6.229 7.380 -1.150
C5H10 Cyclopentane 8.021 9.170 -1.149
C4H4O2 2-Oxetanone, 4-methylene- 6.855 8.000 -1.146
CHOCH2CH2CH3 Butanal 7.038 8.180 -1.142
Si2H6 disilane 8.272 9.410 -1.137
CH3CH2CH2Br n-propyl bromide 7.938 9.070 -1.132
C4H5N Pyrrole 6.813 7.940 -1.127
C6H5Cl chlorobenzene 10.734 11.861 -1.126
C4H4O Furan 6.115 7.230 -1.115
CHCCH2CH3 1-Butyne 6.302 7.410 -1.107
HBr hydrogen bromide 2.513 3.616 -1.103
C2H5Br Ethyl bromide 6.193 7.280 -1.087
C5H12 Pentane 8.795 9.879 -1.085
C4H10O 2-Butanol, (.+/-.)- 7.495 8.570 -1.074
C2H6O2 1,2-Ethanediol 4.637 5.710 -1.073
C6H5CH3 toluene 10.793 11.861 -1.068
C4H10O Ethoxy ethane 7.669 8.730 -1.060
CH3COOCH3 methyl acetate 5.751 6.811 -1.060
CH3CCCH3 2-Butyne 6.423 7.480 -1.057
OCS Carbonyl sulfide 4.039 5.090 -1.051
C3H6O3 1,3,5-Trioxane 5.972 7.020 -1.047
C3H4N2 1H-Imidazole 6.051 7.090 -1.039
CH3CH2NH2 Ethylamine 4.832 5.870 -1.038
CH2CHCH2CH2CH3 1-pentene 8.615 9.650 -1.035
C4H10O 1-Butanol 7.536 8.570 -1.033
CH3COOH Acetic acid 4.119 5.149 -1.031
CH2FCl fluorochloromethane 3.484 4.509 -1.025
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.027 8.049 -1.023
C6H6 Benzene 8.963 9.959 -0.997
SO2 Sulfur dioxide 2.890 3.882 -0.992
CH3CONH2 Acetamide 4.699 5.670 -0.971
CH3CH2CHO Propanal 5.382 6.350 -0.968
CHF2Cl difluorochloromethane 3.474 4.440 -0.965
CH3CCH propyne 4.587 5.550 -0.963
CHONH2 formamide 3.123 4.080 -0.956
CHONH2 formamide 3.124 4.080 -0.956
C5H9N Propanenitrile, 2,2-dimethyl- 8.643 9.591 -0.948
CH2CHCH2CH2CH3 1-pentene 8.703 9.650 -0.947
CH3CH2CH2CH3 Butane 7.075 8.020 -0.944
P Phosphorus atom 2.691 3.630 -0.939
H2S Hydrogen sulfide 2.692 3.631 -0.938
CH2CO Ketene 3.469 4.400 -0.930
CH2CHCHO Acrolein 5.454 6.379 -0.925
C12H10 biphenyl 18.715 19.640 -0.925
C2N2 Cyanogen 4.090 5.015 -0.924
CH3OCHO methyl formate 4.131 5.050 -0.920
SiF4 Silicon tetrafluoride 2.400 3.319 -0.919
NF3 Nitrogen trifluoride 1.893 2.810 -0.917
CH3Cl Methyl chloride 3.511 4.416 -0.905
CH3CH(CH3)CH3 Isobutane 7.107 8.009 -0.902
CH3OCH3 Dimethyl ether 4.259 5.160 -0.901
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.982 7.880 -0.898
CH3COCH3 Acetone 5.373 6.270 -0.896
C4H5N (E)-2-Butenenitrile 7.304 8.201 -0.896
PF5 Phosphorus pentafluoride 2.756 3.650 -0.893
CH3CH2CH2CH3 Butane 7.129 8.020 -0.891
N2H4 Hydrazine 2.574 3.460 -0.886
Cl Chlorine atom 1.297 2.180 -0.883
CH3CH2OH Ethanol 4.237 5.112 -0.875
C4H4S Thiophene 8.139 9.010 -0.871
O3 Ozone 2.223 3.079 -0.856
CH3CF3 Ethane, 1,1,1-trifluoro- 3.568 4.400 -0.832
CH2CHCH2CH3 1-Butene 7.004 7.830 -0.826
C2H4O Ethylene oxide 3.610 4.431 -0.821
C6H5CN phenyl cyanide 11.160 11.981 -0.820
CH3CHOHCH3 Isopropyl alcohol 5.864 6.670 -0.806
CF4 Carbon tetrafluoride 2.021 2.824 -0.804
CH3CHCHCH3 2-Butene, (E)- 7.084 7.880 -0.797
NO2 Nitrogen dioxide 2.116 2.910 -0.795
C3H6 Cyclopropane 4.847 5.640 -0.793
C3H7OH 1-Propanol 5.878 6.670 -0.792
HCl Hydrogen chloride 1.723 2.515 -0.792
HCOOH Formic acid 2.530 3.319 -0.790
CHF3 Methane, trifluoro- 2.012 2.801 -0.788
N2O Nitrous oxide 2.229 2.998 -0.768
C6F6 hexafluorobenzene 8.830 9.580 -0.750
C2H5SC2H5 Diethyl sulfide 9.803 10.549 -0.747
CH2F2 Methane, difluoro- 2.017 2.761 -0.744
C4H2 Diacetylene 6.087 6.811 -0.724
CH2CHCH3 Propene 5.281 5.990 -0.709
BF3 Borane, trifluoro- 1.723 2.420 -0.697
Ar Argon atom 0.971 1.664 -0.693
C2H2 Acetylene 2.817 3.487 -0.669
SiH4 Silane 4.113 4.777 -0.664
C2H4 Ethylene 3.531 4.188 -0.656
H2CO Formaldehyde 2.119 2.770 -0.651
CH3OH Methyl alcohol 2.570 3.210 -0.639
CH3NH2 methyl amine 3.155 3.754 -0.599
CH3NHCH3 Dimethylamine 4.852 5.447 -0.595
NH3 Ammonia 1.511 2.103 -0.592
CO2 Carbon dioxide 1.944 2.507 -0.563
CH3CN Acetonitrile 3.731 4.280 -0.549
H2O Water 0.954 1.501 -0.547
C3H5Cl 1-Propene, 3-chloro- 6.862 7.400 -0.539
N(CH3)3 Trimethylamine 6.553 7.076 -0.523
HCN Hydrogen cyanide 2.070 2.593 -0.523
O2 Oxygen diatomic 1.055 1.562 -0.507
CH3CHO Acetaldehyde 3.785 4.278 -0.494
CH3F Methyl fluoride 2.063 2.540 -0.477
N Nitrogen atom 0.646 1.100 -0.454
NO Nitric oxide 1.245 1.698 -0.453
C3H8 Propane 5.472 5.921 -0.450
PH3 Phosphine 3.791 4.237 -0.445
C2H6 Ethane 3.791 4.226 -0.436
FCN Cyanogen fluoride 2.136 2.550 -0.414
C2H6 Ethane 3.821 4.226 -0.405
O Oxygen atom 0.398 0.802 -0.404
C3H2N2 Malononitrile 5.387 5.790 -0.402
CH2CCH2 allene 5.297 5.690 -0.393
H Hydrogen atom 0.279 0.667 -0.387
C Carbon atom 1.379 1.760 -0.381
O2 Oxygen diatomic 1.189 1.562 -0.373
CO Carbon monoxide 1.589 1.953 -0.364
F2 Fluorine diatomic 0.811 1.160 -0.349
N2 Nitrogen diatomic 1.387 1.710 -0.323
F Fluorine atom 0.236 0.557 -0.321
HF Hydrogen fluoride 0.488 0.800 -0.312
CO Carbon monoxide 1.641 1.953 -0.312
CH4 Methane 2.154 2.448 -0.294
B Boron atom 2.775 3.030 -0.255
C5H8 Spiropentane 7.804 8.049 -0.245
Ne Neon atom 0.152 0.381 -0.229
HD Deuterium hydride 0.577 0.791 -0.213
H2 Hydrogen diatomic 0.577 0.787 -0.210
D2 Deuterium diatomic 0.577 0.783 -0.206
B3N3H6 borazine 7.828 8.000 -0.173
He Helium atom 0.094 0.208 -0.114
H2+ Hydrogen cation 0.390 0.469 -0.079
C5H12 Butane, 2-methyl- 8.721 8.770 -0.049
Li Lithium atom 25.000 24.330 0.670
Mg Magnesium atom 12.025 10.600 1.425
C10H8 Azulene 17.406 15.520 1.886
Na Sodium atom 27.889 24.110 3.780
MgO magnesium oxide 9.714 1.750 7.964