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Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for mPW1PW91/6-31G

species name calculated experimental difference
HCCCl Chloroacetylene 3.379    
NaLi lithium sodium 33.309 39.999 -6.691
C16H10 Pyrene 24.545 29.720 -5.175
CHBr3 bromoform 6.926 11.840 -4.914
CH3CHClCH2CH3 Butane, 2-chloro- 7.638 12.499 -4.862
C14H10 Anthracene 22.173 26.700 -4.527
PBr3 Phosphorus tribromide 10.209 14.380 -4.171
TiCl4 Titanium tetrachloride 10.904 15.001 -4.097
CSe2 Carbon diselenide 7.229 11.269 -4.041
Li Lithium atom 20.597 24.330 -3.733
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.676 11.301 -3.624
(CH3)3CC(CH3)3 tetramethylbutane 12.296 15.610 -3.314
GeCl4 Germanium Tetrachloride 9.231 12.490 -3.259
C10H8 naphthalene 14.207 17.400 -3.193
BCl3 Borane, trichloro- 5.542 8.700 -3.158
C5H12O 1-Pentanol 8.448 11.581 -3.132
Br2 Bromine diatomic 3.304 6.431 -3.127
CH2ClCHCl2 1,1,2-trichloroethane 7.151 10.260 -3.110
C9H20 Nonane 14.336 17.370 -3.034
CCl3CHO trichloroacetaldehyde 7.545 10.500 -2.955
CH2CHCHCH2 1,3-Butadiene 5.931 8.881 -2.950
CCl4 Carbon tetrachloride 7.111 10.002 -2.891
CH3CCl3 Ethane, 1,1,1-trichloro- 7.280 10.120 -2.840
AsCl3 Arsenous trichloride 8.549 11.370 -2.821
C6H5OCH3 Anisole 10.304 13.100 -2.795
CHClCCl2 Trichloroethylene 6.977 9.751 -2.774
CS2 Carbon disulfide 5.985 8.749 -2.764
C6H5CHCH2 Styrene 11.646 14.409 -2.764
C6H4Cl2 1,3-dichlorobenzene 10.975 13.729 -2.754
C6H15N triethylamine 10.645 13.380 -2.735
C5H11Cl Pentane, 1-chloro- 9.288 12.000 -2.712
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.721 8.401 -2.680
C6H5CHO benzaldehyde 10.131 12.800 -2.670
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.387 8.030 -2.643
CHCl3 Chloroform 5.541 8.129 -2.588
CH2Cl2 Methylene chloride 4.073 6.659 -2.586
CFCl3 Trichloromonofluoromethane 5.690 8.249 -2.559
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.621 8.150 -2.529
BrCN Cyanogen bromide 3.313 5.824 -2.511
C6H5Cl chlorobenzene 9.351 11.861 -2.510
C8H18 Octane 12.738 15.239 -2.501
CH2CHCHCH2 1,3-Butadiene 6.385 8.881 -2.496
CH3Br methyl bromide 3.126 5.610 -2.484
SiCl4 Silane, tetrachloro- 8.824 11.269 -2.446
C6H5NH2 aniline 9.138 11.581 -2.442
C6H5OH phenol 8.486 10.909 -2.423
PCl3 Phosphorus trichloride 8.215 10.634 -2.419
C12H10 biphenyl 17.226 19.640 -2.415
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.589 8.000 -2.412
HBr hydrogen bromide 1.214 3.616 -2.402
CHFCl2 fluorodichloromethane 4.216 6.611 -2.395
H2Se Hydrogen selenide 2.408 4.770 -2.362
CH3CHCl2 Ethane, 1,1-dichloro- 5.803 8.161 -2.358
CF3Br Bromotrifluoromethane 3.294 5.650 -2.357
C6H5F Fluorobenzene 7.850 10.200 -2.350
C5H12 Propane, 2,2-dimethyl- 7.902 10.240 -2.337
CH2CCl2 Ethene, 1,1-dichloro- 5.497 7.830 -2.333
C6H12 hex-1-ene 9.355 11.650 -2.295
C6H5CH3 toluene 9.616 11.861 -2.244
C6H10 1-Hexyne 8.662 10.900 -2.238
C5H5N Pyridine 7.258 9.493 -2.235
C7H16 heptane 11.142 13.371 -2.229
CCl2O Phosgene 4.599 6.790 -2.191
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.695 9.879 -2.185
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.864 8.000 -2.136
C6H6 Benzene 7.830 9.959 -2.129
CH3CH2Cl Ethyl chloride 4.470 6.590 -2.120
C4H5N Pyrrole 5.821 7.940 -2.118
C2H8N2 Ethylenediamine 5.086 7.200 -2.114
C3H7OC3H7 di-n-propyl ether 10.111 12.219 -2.108
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.421 6.499 -2.078
Cl2 Chlorine diatomic 2.540 4.610 -2.070
Cl2 Chlorine diatomic 2.540 4.610 -2.070
C6H14 Hexane 9.562 11.630 -2.067
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.437 6.499 -2.062
C6H10O cyclohexanone 8.999 11.061 -2.062
C5H12O Propane, 1-ethoxy- 8.637 10.680 -2.043
C6H4O2 parabenzoquinone 9.191 11.229 -2.039
C5H10O 3-Pentanone 7.901 9.930 -2.029
C5H10 2-Pentene, (E)- 7.812 9.839 -2.027
C3H7OC3H7 di-n-propyl ether 10.216 12.219 -2.003
CH3SCH3 Dimethyl sulfide 5.558 7.550 -1.992
CH2ClCH2OH 2-Chloroethanol 4.898 6.880 -1.982
CH2CHCH2CH2CH3 1-pentene 7.669 9.650 -1.981
C6H5NO2 Nitrobenzene 10.284 12.259 -1.976
CH3CH(NH2)CH3 2-Propanamine 5.810 7.769 -1.959
C4H4O Furan 5.291 7.230 -1.939
NH2CH2CH2CH3 1-Propanamine 5.772 7.700 -1.927
C5H11N Piperidine 8.400 10.320 -1.920
Si2H6 disilane 7.490 9.410 -1.919
C3H8O2 Methane, dimethoxy- 5.792 7.700 -1.907
CH3CH2SH ethanethiol 5.479 7.380 -1.901
C2H4S Thiirane 5.016 6.910 -1.894
CH2CHCH2CH2CH3 1-pentene 7.757 9.650 -1.893
C5H12 Pentane 7.989 9.879 -1.891
CH3CH2SH ethanethiol 5.498 7.380 -1.881
C4H10O Methyl propyl ether 6.979 8.860 -1.881
C5H8O Cyclopentanone 7.387 9.250 -1.863
C5H11N Piperidine 8.463 10.320 -1.856
C4H4S Thiophene 7.202 9.010 -1.808
CH3COCH2CH3 2-Butanone 6.395 8.190 -1.796
C3H8O3 1,2,3-Propanetriol 6.079 7.860 -1.781
C6H5CN phenyl cyanide 10.203 11.981 -1.778
C4H6O2 2,3-Butanedione 6.423 8.201 -1.778
C4H2 Diacetylene 5.056 6.811 -1.755
C4H2 Diacetylene 5.056 6.811 -1.755
CH3CCCH3 2-Butyne 5.732 7.480 -1.748
C4H10O 2-Butanol, (.+/-.)- 6.826 8.570 -1.744
CHOCH2CH2CH3 Butanal 6.439 8.180 -1.741
C3H7NO dimethylformamide 6.074 7.809 -1.735
C3H7NO dimethylformamide 6.074 7.809 -1.735
CF3Cl Methane, chlorotrifluoro- 2.920 4.650 -1.730
CH3CCH propyne 3.831 5.550 -1.719
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.168 7.880 -1.712
CHOCHCHCH3 2-Butenal 6.793 8.500 -1.707
C4H10O 1-Butanol 6.882 8.570 -1.688
Cl Chlorine atom 0.494 2.180 -1.686
Cl Chlorine atom 0.494 2.180 -1.686
CH3CH2COOH Propanoic Acid 5.287 6.960 -1.673
CH2CHCH2CH3 1-Butene 6.157 7.830 -1.673
C4H10O Ethoxy ethane 7.069 8.730 -1.660
C5H9N Propanenitrile, 2,2-dimethyl- 7.947 9.591 -1.643
CH3CH2CH2CH3 Butane 6.385 8.020 -1.635
CH2FCl fluorochloromethane 2.878 4.509 -1.631
CH3Cl Methyl chloride 2.788 4.416 -1.627
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.424 8.049 -1.625
C4H8O2 Ethyl acetate 6.995 8.620 -1.625
CH3CH2NH2 Ethylamine 4.246 5.870 -1.623
C2H5SC2H5 Diethyl sulfide 8.933 10.549 -1.616
CH3CH(CH3)CH3 Isobutane 6.405 8.009 -1.605
CH3CH(CH3)CH3 Isobutane 6.405 8.009 -1.605
C4H4O2 2-Oxetanone, 4-methylene- 6.408 8.000 -1.592
CH3CH2CH2CH3 Butane 6.430 8.020 -1.590
CH3CHCHCH3 2-Butene, (E)- 6.308 7.880 -1.572
OCS Carbonyl sulfide 3.528 5.090 -1.562
C4H8O Furan, tetrahydro- 6.322 7.880 -1.558
H2S Hydrogen sulfide 2.080 3.631 -1.550
H2S Hydrogen sulfide 2.080 3.631 -1.550
C4H8O2 1,4-Dioxane 6.889 8.430 -1.541
C2H6O2 1,2-Ethanediol 4.182 5.710 -1.528
C3H7ONO Propyl nitrite 6.972 8.500 -1.528
CH2CHCHO Acrolein 4.857 6.379 -1.522
CHF2Cl difluorochloromethane 2.923 4.440 -1.516
HCl Hydrogen chloride 1.007 2.515 -1.508
HCl Hydrogen chloride 1.007 2.515 -1.508
CH3SOCH3 Dimethyl sulfoxide 6.463 7.969 -1.507
N2H4 Hydrazine 1.958 3.460 -1.502
C4H5N (E)-2-Butenenitrile 6.717 8.201 -1.483
CH3CH2CHO Propanal 4.894 6.350 -1.455
PF3 Phosphorus trifluoride 2.959 4.414 -1.455
CH2CO Ketene 2.946 4.400 -1.453
C3H5Cl 1-Propene, 3-chloro- 5.956 7.400 -1.445
C2H2 Acetylene 2.047 3.487 -1.439
CH3COOCH3 methyl acetate 5.373 6.811 -1.437
CH2CHCH3 Propene 4.553 5.990 -1.436
CH3CONH2 Acetamide 4.240 5.670 -1.430
HCOOC2H5 Ethyl formate 5.452 6.880 -1.429
Ar Argon atom 0.241 1.664 -1.423
C3H7ONO Propyl nitrite 7.084 8.500 -1.416
C3H6O3 1,3,5-Trioxane 5.653 7.020 -1.367
CH3COCH3 Acetone 4.904 6.270 -1.366
SiH4 Silane 3.418 4.777 -1.359
SiH4 Silane 3.418 4.777 -1.359
CH3COOH Acetic acid 3.793 5.149 -1.356
C3H7OH 1-Propanol 5.326 6.670 -1.344
C3H6 Cyclopropane 4.298 5.640 -1.342
CH3CHOHCH3 Isopropyl alcohol 5.328 6.670 -1.341
CH3OCH3 Dimethyl ether 3.844 5.160 -1.316
C2H4 Ethylene 2.874 4.188 -1.314
C2H4 Ethylene 2.874 4.188 -1.314
CH3CH2OH Ethanol 3.799 5.112 -1.313
GeF4 Germanium tetrafluoride 2.745 4.050 -1.304
CHONH2 formamide 2.788 4.080 -1.292
CHONH2 formamide 2.788 4.080 -1.292
CHONH2 formamide 2.788 4.080 -1.291
CH2CCH2 allene 4.406 5.690 -1.284
C2H6O2S Dimethyl sulfone 7.140 8.401 -1.260
C2N2 Cyanogen 3.757 5.015 -1.258
C2N2 Cyanogen 3.757 5.015 -1.258
O3 Ozone 1.843 3.079 -1.237
CH3CF3 Ethane, 1,1,1-trifluoro- 3.170 4.400 -1.229
CH3NO2 Methane, nitro- 3.575 4.800 -1.224
CH3OCHO methyl formate 3.831 5.050 -1.220
SeF6 Selenium hexafluoride 4.133 5.320 -1.187
NH3 Ammonia 0.963 2.103 -1.140
NH3 Ammonia 0.963 2.103 -1.140
PH3 Phosphine 3.100 4.237 -1.136
PH3 Phosphine 3.100 4.237 -1.136
CH3NHCH3 Dimethylamine 4.331 5.447 -1.116
C2H4O Ethylene oxide 3.320 4.431 -1.110
N(CH3)3 Trimethylamine 5.966 7.076 -1.110
CH3NH2 methyl amine 2.651 3.754 -1.102
CH3NH2 methyl amine 2.651 3.754 -1.102
CF4 Carbon tetrafluoride 1.743 2.824 -1.081
CHF3 Methane, trifluoro- 1.739 2.801 -1.062
C3H8 Propane 4.882 5.921 -1.040
NO2 Nitrogen dioxide 1.878 2.910 -1.032
NO2 Nitrogen dioxide 1.878 2.910 -1.032
HCOOH Formic acid 2.298 3.319 -1.021
CH2F2 Methane, difluoro- 1.743 2.761 -1.018
CH3OH Methyl alcohol 2.226 3.210 -0.984
CH3OH Methyl alcohol 2.226 3.210 -0.984
B Boron atom 2.049 3.030 -0.981
C2H6 Ethane 3.260 4.226 -0.966
CH3CN Acetonitrile 3.317 4.280 -0.962
BF3 Borane, trifluoro- 1.467 2.420 -0.953
C5H8 Spiropentane 7.097 8.049 -0.952
N2O Nitrous oxide 2.047 2.998 -0.951
N2O Nitrous oxide 2.047 2.998 -0.951
NF3 Nitrogen trifluoride 1.861 2.810 -0.949
H2CO Formaldehyde 1.844 2.770 -0.926
HCN Hydrogen cyanide 1.684 2.593 -0.909
HCN Hydrogen cyanide 1.684 2.593 -0.909
C3H2N2 Malononitrile 4.893 5.790 -0.897
SiF4 Silicon tetrafluoride 2.433 3.319 -0.886
C2H6 Ethane 3.341 4.226 -0.885
CH3CHO Acetaldehyde 3.420 4.278 -0.858
H2O Water 0.649 1.501 -0.852
C5H12 Butane, 2-methyl- 7.921 8.770 -0.849
SO2 Sulfur dioxide 3.093 3.882 -0.790
CH3F Methyl fluoride 1.764 2.540 -0.775
CH3F Methyl fluoride 1.765 2.540 -0.775
C Carbon atom 1.006 1.760 -0.754
O2 Oxygen diatomic 0.829 1.562 -0.733
CO2 Carbon dioxide 1.779 2.507 -0.729
CO2 Carbon dioxide 1.779 2.507 -0.729
FCN Cyanogen fluoride 1.873 2.550 -0.677
NO Nitric oxide 1.040 1.698 -0.658
NO Nitric oxide 1.040 1.698 -0.658
CH4 Methane 1.790 2.448 -0.658
CH4 Methane 1.790 2.448 -0.658
O2 Oxygen diatomic 0.924 1.562 -0.638
O2 Oxygen diatomic 0.924 1.562 -0.638
CO Carbon monoxide 1.377 1.953 -0.576
CO Carbon monoxide 1.377 1.953 -0.576
O Oxygen atom 0.233 0.802 -0.569
F2 Fluorine diatomic 0.596 1.160 -0.565
F2 Fluorine diatomic 0.596 1.160 -0.565
N Nitrogen atom 0.567 1.100 -0.533
HF Hydrogen fluoride 0.282 0.800 -0.518
HF Hydrogen fluoride 0.282 0.800 -0.518
N2 Nitrogen diatomic 1.203 1.710 -0.507
N2 Nitrogen diatomic 1.203 1.710 -0.507
N2 Nitrogen diatomic 1.203 1.710 -0.507
PF5 Phosphorus pentafluoride 3.161 3.650 -0.488
F Fluorine atom 0.093 0.557 -0.464
F Fluorine atom 0.093 0.557 -0.464
CO Carbon monoxide 1.581 1.953 -0.372
SF6 Sulfur Hexafluoride 4.261 4.490 -0.229
Be Beryllium atom 5.442 5.600 -0.158
Be Beryllium atom 5.442 5.600 -0.158
C10H8 Azulene 15.699 15.520 0.179
Na Sodium atom 24.766 24.110 0.657
MgO magnesium oxide 7.594 1.750 5.844
CaO Calcium monoxide 15.840 2.841 13.000