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

Comparison of polarizabilities for PBEPBEultrafine/6-31G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.801    
CH3CHClCH2CH3 Butane, 2-chloro- 8.078 12.499 -4.421
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.122 11.301 -3.179
TiCl4 Titanium tetrachloride 11.898 15.001 -3.103
CSe2 Carbon diselenide 8.351 11.269 -2.918
PBr3 Phosphorus tribromide 11.471 14.380 -2.909
(CH3)3CC(CH3)3 tetramethylbutane 12.883 15.610 -2.727
PCl3 Phosphorus trichloride 7.988 10.634 -2.646
PCl3 Phosphorus trichloride 7.988 10.634 -2.645
CHBr3 bromoform 9.198 11.840 -2.642
CHBr3 bromoform 9.198 11.840 -2.642
C5H12O 1-Pentanol 8.940 11.581 -2.640
CH2CHCHCH2 1,3-Butadiene 6.257 8.881 -2.624
CH2ClCHCl2 1,1,2-trichloroethane 7.740 10.260 -2.520
CH2ClCHCl2 1,1,2-trichloroethane 7.741 10.260 -2.519
BCl3 Borane, trichloro- 6.182 8.700 -2.518
BCl3 Borane, trichloro- 6.184 8.700 -2.516
AsCl3 Arsenous trichloride 8.870 11.370 -2.500
CS2 Carbon disulfide 6.260 8.749 -2.489
SiCl4 Silane, tetrachloro- 8.789 11.269 -2.480
C10H8 naphthalene 15.071 17.400 -2.329
C10H8 naphthalene 15.072 17.400 -2.328
CCl4 Carbon tetrachloride 7.706 10.002 -2.297
CH3CCl3 Ethane, 1,1,1-trichloro- 7.831 10.120 -2.289
CH3CCl3 Ethane, 1,1,1-trichloro- 7.831 10.120 -2.288
C9H20 Nonane 15.121 17.370 -2.250
CH2Cl2 Methylene chloride 4.468 6.659 -2.191
CH2Cl2 Methylene chloride 4.468 6.659 -2.191
CH2CHCHCH2 1,3-Butadiene 6.696 8.881 -2.185
CH2CHCHCH2 1,3-Butadiene 6.696 8.881 -2.185
C5H11Cl Pentane, 1-chloro- 9.829 12.000 -2.171
C5H11Cl Pentane, 1-chloro- 9.830 12.000 -2.170
C6H15N triethylamine 11.241 13.380 -2.139
C6H5OCH3 Anisole 10.978 13.100 -2.122
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.960 8.030 -2.070
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.960 8.030 -2.070
CHCl3 Chloroform 6.069 8.129 -2.061
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.364 8.401 -2.036
CHClCCl2 Trichloroethylene 7.732 9.751 -2.019
CHClCCl2 Trichloroethylene 7.732 9.751 -2.018
C6H5CHO benzaldehyde 10.790 12.800 -2.010
C6H5CHCH2 Styrene 12.412 14.409 -1.998
CFCl3 Trichloromonofluoromethane 6.261 8.249 -1.989
CFCl3 Trichloromonofluoromethane 6.262 8.249 -1.987
C5H12 Propane, 2,2-dimethyl- 8.257 10.240 -1.983
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.181 8.150 -1.969
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.182 8.150 -1.969
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.053 8.000 -1.947
CH3CHCl2 Ethane, 1,1-dichloro- 6.239 8.161 -1.921
CH3CHCl2 Ethane, 1,1-dichloro- 6.240 8.161 -1.921
Cl2 Chlorine diatomic 2.700 4.610 -1.910
Cl2 Chlorine diatomic 2.700 4.610 -1.910
CHFCl2 fluorodichloromethane 4.702 6.611 -1.908
C6H5OH phenol 9.056 10.909 -1.854
CH3CH2Cl Ethyl chloride 4.756 6.590 -1.834
CH3CH2Cl Ethyl chloride 4.756 6.590 -1.834
C5H5N Pyridine 7.666 9.493 -1.828
C6H5Cl chlorobenzene 10.033 11.861 -1.828
CH2CCl2 Ethene, 1,1-dichloro- 6.014 7.830 -1.816
CH2CCl2 Ethene, 1,1-dichloro- 6.014 7.830 -1.816
C6H4Cl2 1,3-dichlorobenzene 11.917 13.729 -1.812
CH3SCH3 Dimethyl sulfide 5.742 7.550 -1.808
CH3SCH3 Dimethyl sulfide 5.743 7.550 -1.807
C6H12 hex-1-ene 9.849 11.650 -1.801
CCl2O Phosgene 4.998 6.790 -1.792
CCl2O Phosgene 4.998 6.790 -1.792
C6H5NH2 aniline 9.795 11.581 -1.785
C6H5NH2 aniline 9.796 11.581 -1.785
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.099 9.879 -1.781
Si2H6 disilane 7.639 9.410 -1.771
Si2H6 disilane 7.641 9.410 -1.769
C2H4S Thiirane 5.143 6.910 -1.767
C2H4S Thiirane 5.144 6.910 -1.766
C4H5N Pyrrole 6.186 7.940 -1.754
C4H5N Pyrrole 6.186 7.940 -1.754
CH3CH2SH ethanethiol 5.655 7.380 -1.724
CH3CH2SH ethanethiol 5.656 7.380 -1.724
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.280 8.000 -1.721
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.280 8.000 -1.720
Br2 Bromine diatomic 4.727 6.431 -1.705
C6H10 1-Hexyne 9.198 10.900 -1.702
C6H6 Benzene 8.258 9.959 -1.701
C6H5CH3 toluene 10.174 11.861 -1.687
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.828 6.499 -1.671
CH3CH2SH ethanethiol 5.708 7.380 -1.671
C7H16 heptane 11.705 13.371 -1.666
C2H6O2S Dimethyl sulfone 6.747 8.401 -1.653
C2H6O2S Dimethyl sulfone 6.748 8.401 -1.653
C7H16 heptane 11.723 13.371 -1.648
H2Se Hydrogen selenide 3.123 4.770 -1.647
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.859 6.499 -1.640
CH3Br methyl bromide 3.984 5.610 -1.626
C5H10 2-Pentene, (E)- 8.227 9.839 -1.612
C6H4O2 parabenzoquinone 9.627 11.229 -1.603
C4H4O Furan 5.628 7.230 -1.602
C4H4O Furan 5.628 7.230 -1.602
CH2ClCH2OH 2-Chloroethanol 5.291 6.880 -1.590
C6H14 Hexane 10.040 11.630 -1.589
C6H14 Hexane 10.040 11.630 -1.589
CH3CH(NH2)CH3 2-Propanamine 6.183 7.769 -1.587
C6H10O cyclohexanone 9.474 11.061 -1.587
BrCN Cyanogen bromide 4.237 5.824 -1.586
C6H10O cyclohexanone 9.474 11.061 -1.586
C5H12O Propane, 1-ethoxy- 9.100 10.680 -1.580
C2H8N2 Ethylenediamine 5.624 7.200 -1.576
C2H8N2 Ethylenediamine 5.625 7.200 -1.576
C3H7OC3H7 di-n-propyl ether 10.648 12.219 -1.572
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.567
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.567
C5H10O 3-Pentanone 8.391 9.930 -1.539
NH2CH2CH2CH3 1-Propanamine 6.176 7.700 -1.523
C5H10 Cyclopentane 7.658 9.170 -1.512
C3H8O2 Methane, dimethoxy- 6.188 7.700 -1.511
C5H12 Pentane 8.370 9.879 -1.510
C5H12 Pentane 8.370 9.879 -1.510
C4H10O Methyl propyl ether 7.362 8.860 -1.498
C5H11N Piperidine 8.846 10.320 -1.473
CH3SOCH3 Dimethyl sulfoxide 6.510 7.969 -1.459
CH3SOCH3 Dimethyl sulfoxide 6.510 7.969 -1.459
C5H8O Cyclopentanone 7.793 9.250 -1.457
CH3CCH propyne 4.096 5.550 -1.454
CH3CCH propyne 4.096 5.550 -1.454
C4H4S Thiophene 7.564 9.010 -1.446
C4H4S Thiophene 7.564 9.010 -1.445
H2S Hydrogen sulfide 2.194 3.631 -1.436
H2S Hydrogen sulfide 2.194 3.631 -1.436
H2S Hydrogen sulfide 2.194 3.631 -1.436
C5H11N Piperidine 8.898 10.320 -1.421
C5H11N Piperidine 8.899 10.320 -1.421
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.467 7.880 -1.413
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.467 7.880 -1.413
CH3COCH2CH3 2-Butanone 6.785 8.190 -1.406
CH3Cl Methyl chloride 3.019 4.416 -1.397
CH3Cl Methyl chloride 3.019 4.416 -1.396
HBr hydrogen bromide 2.244 3.616 -1.371
OCS Carbonyl sulfide 3.725 5.090 -1.365
C6H5NO2 Nitrobenzene 10.897 12.259 -1.362
C6H5NO2 Nitrobenzene 10.897 12.259 -1.362
C4H2 Diacetylene 5.466 6.811 -1.344
C4H2 Diacetylene 5.466 6.811 -1.344
CHOCH2CH2CH3 Butanal 6.850 8.180 -1.330
C4H10O 2-Butanol, (.+/-.)- 7.243 8.570 -1.327
CH3CH(CH3)CH3 Isobutane 6.687 8.009 -1.322
CH3CH(CH3)CH3 Isobutane 6.687 8.009 -1.322
CH3CH(CH3)CH3 Isobutane 6.688 8.009 -1.322
C3H8O2 Methane, dimethoxy- 6.380 7.700 -1.320
CHOCHCHCH3 2-Butenal 7.193 8.500 -1.307
CHOCHCHCH3 2-Butenal 7.194 8.500 -1.306
SiH4 Silane 3.472 4.777 -1.306
SiH4 Silane 3.472 4.777 -1.306
CH3CCCH3 2-Butyne 6.177 7.480 -1.303
CH3CCCH3 2-Butyne 6.178 7.480 -1.303
CH3CH2CH2CH3 Butane 6.720 8.020 -1.300
CH3CH2CH2CH3 Butane 6.720 8.020 -1.300
CH2CO Ketene 3.100 4.400 -1.299
CH2CO Ketene 3.101 4.400 -1.299
CH3CH2COOH Propanoic Acid 5.662 6.960 -1.298
C2H2 Acetylene 2.189 3.487 -1.298
C2H2 Acetylene 2.189 3.487 -1.298
C2H5SC2H5 Diethyl sulfide 9.252 10.549 -1.297
C2H5SC2H5 Diethyl sulfide 9.253 10.549 -1.296
CH3CH2NH2 Ethylamine 4.575 5.870 -1.295
CH3CH2NH2 Ethylamine 4.576 5.870 -1.293
C4H10O 1-Butanol 7.280 8.570 -1.289
PF3 Phosphorus trifluoride 3.132 4.414 -1.282
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.767 8.049 -1.282
PF3 Phosphorus trifluoride 3.132 4.414 -1.282
CH2FCl fluorochloromethane 3.228 4.509 -1.282
C4H10O Ethoxy ethane 7.453 8.730 -1.277
C4H10O Ethoxy ethane 7.455 8.730 -1.275
C4H4O2 2-Oxetanone, 4-methylene- 6.734 8.000 -1.267
C4H8O Furan, tetrahydro- 6.620 7.880 -1.260
CH2CHCHO Acrolein 5.120 6.379 -1.259
CF3Cl Methane, chlorotrifluoro- 3.398 4.650 -1.252
CF3Cl Methane, chlorotrifluoro- 3.398 4.650 -1.252
HCl Hydrogen chloride 1.272 2.515 -1.243
HCl Hydrogen chloride 1.272 2.515 -1.243
CH3CHCHCH3 2-Butene, (E)- 6.646 7.880 -1.234
CH3CHCHCH3 2-Butene, (E)- 6.646 7.880 -1.234
C5H9N Propanenitrile, 2,2-dimethyl- 8.364 9.591 -1.226
C3H8O3 1,2,3-Propanetriol 6.634 7.860 -1.226
CH2CHCH3 Propene 4.768 5.990 -1.222
CH2CHCH3 Propene 4.768 5.990 -1.222
C4H8O Furan, tetrahydro- 6.672 7.880 -1.208
C2H4 Ethylene 2.993 4.188 -1.194
C2H4 Ethylene 2.993 4.188 -1.194
C2H4 Ethylene 2.993 4.188 -1.194
C4H8O2 Ethyl acetate 7.443 8.620 -1.177
C2H6O2 1,2-Ethanediol 4.533 5.710 -1.177
C2H6O2 1,2-Ethanediol 4.535 5.710 -1.175
C3H6 Cyclopropane 4.475 5.640 -1.165
C3H6 Cyclopropane 4.475 5.640 -1.165
CH3CH2CHO Propanal 5.207 6.350 -1.142
CH3CH2CHO Propanal 5.208 6.350 -1.142
N2H4 Hydrazine 2.331 3.460 -1.129
N2H4 Hydrazine 2.331 3.460 -1.129
PH3 Phosphine 3.108 4.237 -1.129
PH3 Phosphine 3.108 4.237 -1.129
PH3 Phosphine 3.108 4.237 -1.128
O3 Ozone 1.955 3.079 -1.124
O3 Ozone 1.956 3.079 -1.124
C4H8O2 1,4-Dioxane 7.336 8.430 -1.094
C4H8O2 1,4-Dioxane 7.340 8.430 -1.090
CH2CCH2 allene 4.601 5.690 -1.089
CH2CCH2 allene 4.603 5.690 -1.087
CHF2Cl difluorochloromethane 3.357 4.440 -1.083
CH3OCH3 Dimethyl ether 4.080 5.160 -1.080
CH3OCH3 Dimethyl ether 4.081 5.160 -1.079
CH3COOCH3 methyl acetate 5.734 6.811 -1.076
CH3COOCH3 methyl acetate 5.734 6.811 -1.076
HCOOC2H5 Ethyl formate 5.809 6.880 -1.072
HCOOC2H5 Ethyl formate 5.809 6.880 -1.071
CH3CH2OH Ethanol 4.043 5.112 -1.069
CH3CH2OH Ethanol 4.044 5.112 -1.068
CH3COCH3 Acetone 5.203 6.270 -1.067
CH3COCH3 Acetone 5.203 6.270 -1.067
C4H5N (E)-2-Butenenitrile 7.135 8.201 -1.065
CH3COOH Acetic acid 4.084 5.149 -1.065
CH3COOH Acetic acid 4.084 5.149 -1.065
CH3CONH2 Acetamide 4.613 5.670 -1.057
CH3CONH2 Acetamide 4.613 5.670 -1.057
C3H7OH 1-Propanol 5.639 6.670 -1.031
CH3CHOHCH3 Isopropyl alcohol 5.651 6.670 -1.019
C2N2 Cyanogen 3.996 5.015 -1.018
C2N2 Cyanogen 3.996 5.015 -1.018
CH3NO2 Methane, nitro- 3.805 4.800 -0.995
CH3NO2 Methane, nitro- 3.806 4.800 -0.994
CHONH2 formamide 3.088 4.080 -0.992
CHONH2 formamide 3.088 4.080 -0.991
CHONH2 formamide 3.088 4.080 -0.991
C3H6O3 1,3,5-Trioxane 6.060 7.020 -0.960
C3H6O3 1,3,5-Trioxane 6.063 7.020 -0.957
C2H4O Ethylene oxide 3.478 4.431 -0.953
C2H4O Ethylene oxide 3.480 4.431 -0.951
CH3OCHO methyl formate 4.109 5.050 -0.941
CH3OCHO methyl formate 4.109 5.050 -0.941
SO2 Sulfur dioxide 2.962 3.882 -0.921
SO2 Sulfur dioxide 2.962 3.882 -0.921
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
SeF6 Selenium hexafluoride 4.418 5.320 -0.902
CH3NHCH3 Dimethylamine 4.605 5.447 -0.842
CH3NH2 methyl amine 2.912 3.754 -0.841
CH3NHCH3 Dimethylamine 4.607 5.447 -0.841
CH3NH2 methyl amine 2.913 3.754 -0.840
CH3NH2 methyl amine 2.913 3.754 -0.840
C3H8 Propane 5.089 5.921 -0.833
C3H8 Propane 5.089 5.921 -0.833
NH3 Ammonia 1.270 2.103 -0.833
NH3 Ammonia 1.271 2.103 -0.832
NH3 Ammonia 1.271 2.103 -0.832
C2H6 Ethane 3.399 4.226 -0.828
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
CH3CF3 Ethane, 1,1,1-trifluoro- 3.576 4.400 -0.824
CH3CF3 Ethane, 1,1,1-trifluoro- 3.576 4.400 -0.823
HCN Hydrogen cyanide 1.784 2.593 -0.809
HCN Hydrogen cyanide 1.784 2.593 -0.809
CH3OH Methyl alcohol 2.406 3.210 -0.803
CH3OH Methyl alcohol 2.407 3.210 -0.803
N(CH3)3 Trimethylamine 6.275 7.076 -0.801
N(CH3)3 Trimethylamine 6.275 7.076 -0.801
HCOOH Formic acid 2.529 3.319 -0.790
HCOOH Formic acid 2.530 3.319 -0.790
CH3CN Acetonitrile 3.511 4.280 -0.769
CH3CN Acetonitrile 3.511 4.280 -0.768
H2CO Formaldehyde 2.008 2.770 -0.762
H2CO Formaldehyde 2.008 2.770 -0.762
C2H6 Ethane 3.474 4.226 -0.752
C2H6 Ethane 3.475 4.226 -0.752
CH2F2 Methane, difluoro- 2.033 2.761 -0.728
CH2F2 Methane, difluoro- 2.033 2.761 -0.727
CHF3 Methane, trifluoro- 2.084 2.801 -0.717
CHF3 Methane, trifluoro- 2.084 2.801 -0.717
NF3 Nitrogen trifluoride 2.095 2.810 -0.715
NF3 Nitrogen trifluoride 2.095 2.810 -0.714
CF4 Carbon tetrafluoride 2.115 2.824 -0.709
H2O Water 0.796 1.501 -0.705
H2O Water 0.796 1.501 -0.705
SF6 Sulfur Hexafluoride 3.787 4.490 -0.703
BF3 Borane, trifluoro- 1.795 2.420 -0.625
BF3 Borane, trifluoro- 1.795 2.420 -0.625
CH3CHO Acetaldehyde 3.655 4.278 -0.623
CH3CHO Acetaldehyde 3.655 4.278 -0.623
C5H8 Spiropentane 7.436 8.049 -0.613
C5H8 Spiropentane 7.436 8.049 -0.613
SiF4 Silicon tetrafluoride 2.719 3.319 -0.600
CO2 Carbon dioxide 1.908 2.507 -0.599
CO2 Carbon dioxide 1.908 2.507 -0.599
CH4 Methane 1.865 2.448 -0.583
CH4 Methane 1.865 2.448 -0.583
CH3F Methyl fluoride 1.962 2.540 -0.578
CH3F Methyl fluoride 1.962 2.540 -0.578
CH3F Methyl fluoride 1.962 2.540 -0.578
C3H2N2 Malononitrile 5.223 5.790 -0.567
C3H2N2 Malononitrile 5.224 5.790 -0.566
NO Nitric oxide 1.142 1.698 -0.556
NO Nitric oxide 1.142 1.698 -0.556
O2 Oxygen diatomic 1.034 1.562 -0.527
O2 Oxygen diatomic 1.034 1.562 -0.527
FCN Cyanogen fluoride 2.030 2.550 -0.520
CO Carbon monoxide 1.442 1.953 -0.511
CO Carbon monoxide 1.442 1.953 -0.511
C5H12 Butane, 2-methyl- 8.287 8.770 -0.482
PF5 Phosphorus pentafluoride 3.190 3.650 -0.460
PF5 Phosphorus pentafluoride 3.190 3.650 -0.459
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
F2 Fluorine diatomic 0.778 1.160 -0.382
F2 Fluorine diatomic 0.778 1.160 -0.382
HF Hydrogen fluoride 0.434 0.800 -0.367
HF Hydrogen fluoride 0.434 0.800 -0.367
C10H8 Azulene 16.379 15.520 0.859
MgO magnesium oxide 6.957 1.750 5.207
CaO Calcium monoxide 11.741 2.841 8.900