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

Comparison of polarizabilities for mPW1PW91/3-21G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.382    
C16H10 Pyrene 23.400 29.720 -6.320
C14H10 Anthracene 21.133 26.700 -5.567
CH3CHClCH2CH3 Butane, 2-chloro- 7.396 12.499 -5.104
NaLi lithium sodium 35.509 39.999 -4.490
PBr3 Phosphorus tribromide 10.005 14.380 -4.375
TiCl4 Titanium tetrachloride 10.822 15.001 -4.179
C10H8 naphthalene 13.468 17.400 -3.932
(CH3)3CC(CH3)3 tetramethylbutane 11.729 15.610 -3.880
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.462 11.301 -3.838
CHBr3 bromoform 8.030 11.840 -3.810
C9H20 Nonane 13.800 17.370 -3.570
C5H12O 1-Pentanol 8.111 11.581 -3.470
PCl3 Phosphorus trichloride 7.201 10.634 -3.433
C6H5CHCH2 Styrene 10.989 14.409 -3.421
SiCl4 Silane, tetrachloro- 7.867 11.269 -3.402
C12H10 biphenyl 16.256 19.640 -3.384
C6H5CHO benzaldehyde 9.438 12.800 -3.362
GeCl4 Germanium Tetrachloride 9.145 12.490 -3.346
C6H5OCH3 Anisole 9.778 13.100 -3.322
CH2CHCHCH2 1,3-Butadiene 5.566 8.881 -3.315
CSe2 Carbon diselenide 7.965 11.269 -3.305
AsCl3 Arsenous trichloride 8.131 11.370 -3.239
C6H15N triethylamine 10.161 13.380 -3.219
CH2ClCHCl2 1,1,2-trichloroethane 7.115 10.260 -3.145
CCl3CHO trichloroacetaldehyde 7.379 10.500 -3.122
C6H4Cl2 1,3-dichlorobenzene 10.721 13.729 -3.008
C5H11Cl Pentane, 1-chloro- 9.012 12.000 -2.988
C8H18 Octane 12.254 15.239 -2.985
C6H5NH2 aniline 8.615 11.581 -2.965
BCl3 Borane, trichloro- 5.770 8.700 -2.930
C6H5OH phenol 8.001 10.909 -2.908
CH3CCl3 Ethane, 1,1,1-trichloro- 7.214 10.120 -2.905
C6H12 hex-1-ene 8.745 11.650 -2.905
CH2CHCHCH2 1,3-Butadiene 6.000 8.881 -2.881
C6H5Cl chlorobenzene 9.000 11.861 -2.861
CCl4 Carbon tetrachloride 7.148 10.002 -2.854
C6H5F Fluorobenzene 7.379 10.200 -2.821
CS2 Carbon disulfide 5.947 8.749 -2.802
C6H4O2 parabenzoquinone 8.429 11.229 -2.801
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.605 8.401 -2.795
C6H5CH3 toluene 9.102 11.861 -2.758
C5H12 Propane, 2,2-dimethyl- 7.521 10.240 -2.719
C6H5NO2 Nitrobenzene 9.547 12.259 -2.712
C6H12 hex-1-ene 8.940 11.650 -2.710
C5H5N Pyridine 6.786 9.493 -2.707
CHClCCl2 Trichloroethylene 7.080 9.751 -2.670
C7H16 heptane 10.708 13.371 -2.662
C2H6O2S Dimethyl sulfone 5.753 8.401 -2.648
C6H10 1-Hexyne 8.264 10.900 -2.636
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.434 8.030 -2.596
C6H6 Benzene 7.369 9.959 -2.590
CFCl3 Trichloromonofluoromethane 5.695 8.249 -2.555
C3H7OC3H7 di-n-propyl ether 9.690 12.219 -2.530
C4H5N Pyrrole 5.416 7.940 -2.523
CHCl3 Chloroform 5.620 8.129 -2.510
CH2Cl2 Methylene chloride 4.153 6.659 -2.507
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.645 8.150 -2.505
C6H10O cyclohexanone 8.560 11.061 -2.501
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.399 9.879 -2.480
C6H5CN phenyl cyanide 9.522 11.981 -2.459
C6H14 Hexane 9.179 11.630 -2.451
C5H10O 3-Pentanone 7.494 9.930 -2.436
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.581 8.000 -2.420
CH3CHCl2 Ethane, 1,1-dichloro- 5.751 8.161 -2.409
C3H7OC3H7 di-n-propyl ether 9.813 12.219 -2.406
C5H10 2-Pentene, (E)- 7.444 9.839 -2.396
C5H12O Propane, 1-ethoxy- 8.288 10.680 -2.391
C2H8N2 Ethylenediamine 4.826 7.200 -2.374
CHFCl2 fluorodichloromethane 4.240 6.611 -2.370
CH2CHCH2CH2CH3 1-pentene 7.289 9.650 -2.361
C5H10O 2-Pentanone 7.594 9.930 -2.336
CH2CCl2 Ethene, 1,1-dichloro- 5.499 7.830 -2.331
C5H11N Piperidine 8.008 10.320 -2.312
Br2 Bromine diatomic 4.123 6.431 -2.308
C4H4O Furan 4.922 7.230 -2.308
CH3SCH3 Dimethyl sulfide 5.247 7.550 -2.303
CCl2O Phosgene 4.500 6.790 -2.290
Si2H6 disilane 7.120 9.410 -2.289
CH2CHCH2CH2CH3 1-pentene 7.395 9.650 -2.255
C5H11N Piperidine 8.080 10.320 -2.240
CH3CH(NH2)CH3 2-Propanamine 5.541 7.769 -2.229
C5H12 Pentane 7.656 9.879 -2.223
C4H6O2 2,3-Butanedione 5.983 8.201 -2.217
C5H8O Cyclopentanone 7.035 9.250 -2.215
C4H4S Thiophene 6.800 9.010 -2.210
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.792 8.000 -2.209
CH3SOCH3 Dimethyl sulfoxide 5.761 7.969 -2.208
CH3CH2SH ethanethiol 5.179 7.380 -2.200
CH3CH2Cl Ethyl chloride 4.391 6.590 -2.199
NH2CH2CH2CH3 1-Propanamine 5.508 7.700 -2.192
C4H10O Methyl propyl ether 6.674 8.860 -2.186
CHOCHCHCH3 2-Butenal 6.318 8.500 -2.182
CH3CH2SH ethanethiol 5.204 7.380 -2.175
BrCN Cyanogen bromide 3.649 5.824 -2.174
CF2Cl2 difluorodichloromethane 4.205 6.370 -2.166
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.336 6.499 -2.163
CF3Br Bromotrifluoromethane 3.493 5.650 -2.157
C2H4S Thiirane 4.757 6.910 -2.153
CH3COCH2CH3 2-Butanone 6.044 8.190 -2.146
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.357 6.499 -2.142
C3H7NO dimethylformamide 5.677 7.809 -2.132
C3H7NO dimethylformamide 5.677 7.809 -2.132
CH3I methyl iodide 5.197 7.325 -2.128
C4H2 Diacetylene 4.700 6.811 -2.111
C4H2 Diacetylene 4.700 6.811 -2.111
C2H5SC2H5 Diethyl sulfide 8.441 10.549 -2.109
C5H9N Propanenitrile, 2,2-dimethyl- 7.494 9.591 -2.097
CHOCH2CH2CH3 Butanal 6.084 8.180 -2.096
SeF6 Selenium hexafluoride 3.235 5.320 -2.085
CH2ClCH2OH 2-Chloroethanol 4.817 6.880 -2.063
C3H8O3 1,2,3-Propanetriol 5.802 7.860 -2.057
C4H10O 2-Butanol, (.+/-.)- 6.515 8.570 -2.054
CH3Br methyl bromide 3.561 5.610 -2.049
Cl2 Chlorine diatomic 2.571 4.610 -2.039
Cl2 Chlorine diatomic 2.571 4.610 -2.039
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.854 7.880 -2.027
CH3CCCH3 2-Butyne 5.454 7.480 -2.026
CH3CH2COOH Propanoic Acid 4.936 6.960 -2.024
PF3 Phosphorus trifluoride 2.394 4.414 -2.021
SF6 Sulfur Hexafluoride 2.478 4.490 -2.012
C4H4O2 2-Oxetanone, 4-methylene- 5.991 8.000 -2.009
C4H8O2 Ethyl acetate 6.614 8.620 -2.006
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.048 8.049 -2.001
C3H8O2 Methane, dimethoxy- 5.710 7.700 -1.990
HI Hydrogen iodide 3.467 5.453 -1.986
CH2CHCH2CH3 1-Butene 5.850 7.830 -1.980
C4H10O 1-Butanol 6.598 8.570 -1.971
C4H10O Ethoxy ethane 6.774 8.730 -1.956
CH3CCH propyne 3.603 5.550 -1.947
C4H5N (E)-2-Butenenitrile 6.257 8.201 -1.944
H2Se Hydrogen selenide 2.840 4.770 -1.931
C3H7ONO Propyl nitrite 6.585 8.500 -1.915
CH3CH2CH2CH3 Butane 6.107 8.020 -1.913
CH2CHCHO Acrolein 4.470 6.379 -1.909
CH3CH(CH3)CH3 Isobutane 6.107 8.009 -1.902
CH3CH(CH3)CH3 Isobutane 6.107 8.009 -1.902
CF3Cl Methane, chlorotrifluoro- 2.755 4.650 -1.895
CH3CHCHCH3 2-Butene, (E)- 6.003 7.880 -1.877
CH3CH2CH2CH3 Butane 6.153 8.020 -1.867
C4H8O2 1,4-Dioxane 6.582 8.430 -1.849
CH3CH2NH2 Ethylamine 4.040 5.870 -1.830
C4H8O Furan, tetrahydro- 6.065 7.880 -1.816
HCOOC2H5 Ethyl formate 5.109 6.880 -1.772
CH3CONH2 Acetamide 3.898 5.670 -1.771
CH3COOCH3 methyl acetate 5.042 6.811 -1.769
C3H7ONO Propyl nitrite 6.742 8.500 -1.758
OCS Carbonyl sulfide 3.338 5.090 -1.752
CH3CH2CHO Propanal 4.597 6.350 -1.752
CH2CO Ketene 2.667 4.400 -1.732
C3H6O3 1,3,5-Trioxane 5.300 7.020 -1.719
C2H6O2 1,2-Ethanediol 4.009 5.710 -1.701
C3H5Cl 1-Propene, 3-chloro- 5.703 7.400 -1.697
HBr hydrogen bromide 1.923 3.616 -1.693
CH2CHCH3 Propene 4.310 5.990 -1.679
CH3COCH3 Acetone 4.611 6.270 -1.658
C2N2 Cyanogen 3.362 5.015 -1.652
C2N2 Cyanogen 3.362 5.015 -1.652
CH3COOH Acetic acid 3.499 5.149 -1.650
CH2FCl fluorochloromethane 2.877 4.509 -1.632
C2H2 Acetylene 1.872 3.487 -1.615
H2S Hydrogen sulfide 2.024 3.631 -1.606
H2S Hydrogen sulfide 2.024 3.631 -1.606
CH3Cl Methyl chloride 2.818 4.416 -1.598
CHF2Cl difluorochloromethane 2.853 4.440 -1.587
CH3CHOHCH3 Isopropyl alcohol 5.083 6.670 -1.587
N2H4 Hydrazine 1.877 3.460 -1.583
CHONH2 formamide 2.498 4.080 -1.582
CHONH2 formamide 2.498 4.080 -1.581
CHONH2 formamide 2.499 4.080 -1.581
C3H7OH 1-Propanol 5.099 6.670 -1.570
CH2CCH2 allene 4.138 5.690 -1.552
C3H6 Cyclopropane 4.094 5.640 -1.546
SiH4 Silane 3.235 4.777 -1.543
SiH4 Silane 3.235 4.777 -1.543
CH3OCHO methyl formate 3.539 5.050 -1.511
CH3OCH3 Dimethyl ether 3.654 5.160 -1.506
CH3CF3 Ethane, 1,1,1-trifluoro- 2.897 4.400 -1.503
PF5 Phosphorus pentafluoride 2.149 3.650 -1.501
C2H4 Ethylene 2.697 4.188 -1.491
C2H4 Ethylene 2.697 4.188 -1.491
GeF4 Germanium tetrafluoride 2.564 4.050 -1.485
CH3CH2OH Ethanol 3.633 5.112 -1.480
SO2 Sulfur dioxide 2.404 3.882 -1.479
N(CH3)3 Trimethylamine 5.619 7.076 -1.457
O3 Ozone 1.646 3.079 -1.433
SiF4 Silicon tetrafluoride 1.898 3.319 -1.422
CF4 Carbon tetrafluoride 1.439 2.824 -1.386
CH3NHCH3 Dimethylamine 4.102 5.447 -1.345
HCl Hydrogen chloride 1.185 2.515 -1.330
HCl Hydrogen chloride 1.185 2.515 -1.330
C3H2N2 Malononitrile 4.485 5.790 -1.304
C5H8 Spiropentane 6.747 8.049 -1.303
C2H4O Ethylene oxide 3.133 4.431 -1.297
NO2 Nitrogen dioxide 1.614 2.910 -1.297
NO2 Nitrogen dioxide 1.614 2.910 -1.297
PH3 Phosphine 2.950 4.237 -1.287
PH3 Phosphine 2.950 4.237 -1.287
CHF3 Methane, trifluoro- 1.524 2.801 -1.277
HCOOH Formic acid 2.054 3.319 -1.266
C3H8 Propane 4.664 5.921 -1.258
N2O Nitrous oxide 1.745 2.998 -1.253
N2O Nitrous oxide 1.745 2.998 -1.253
CH3NH2 methyl amine 2.533 3.754 -1.220
CH3NH2 methyl amine 2.533 3.754 -1.220
CH3CN Acetonitrile 3.071 4.280 -1.209
C5H12 Butane, 2-methyl- 7.569 8.770 -1.200
NH3 Ammonia 0.939 2.103 -1.164
NH3 Ammonia 0.939 2.103 -1.164
NF3 Nitrogen trifluoride 1.657 2.810 -1.153
CH2F2 Methane, difluoro- 1.612 2.761 -1.149
BF3 Borane, trifluoro- 1.316 2.420 -1.104
C2H6 Ethane 3.130 4.226 -1.097
CH3OH Methyl alcohol 2.122 3.210 -1.088
CH3OH Methyl alcohol 2.123 3.210 -1.087
CH3CHO Acetaldehyde 3.194 4.278 -1.084
HCN Hydrogen cyanide 1.513 2.593 -1.080
HCN Hydrogen cyanide 1.513 2.593 -1.080
H2CO Formaldehyde 1.689 2.770 -1.080
C2H6 Ethane 3.195 4.226 -1.032
CO2 Carbon dioxide 1.526 2.507 -0.982
CO2 Carbon dioxide 1.526 2.507 -0.982
H2O Water 0.607 1.501 -0.894
FCN Cyanogen fluoride 1.657 2.550 -0.893
CH3F Methyl fluoride 1.681 2.540 -0.858
CH3F Methyl fluoride 1.681 2.540 -0.858
O2 Oxygen diatomic 0.719 1.562 -0.843
NO Nitric oxide 0.879 1.698 -0.819
NO Nitric oxide 0.879 1.698 -0.819
O2 Oxygen diatomic 0.798 1.562 -0.764
O2 Oxygen diatomic 0.798 1.562 -0.764
CH4 Methane 1.707 2.448 -0.741
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.247 1.953 -0.706
CO Carbon monoxide 1.247 1.953 -0.706
N2 Nitrogen diatomic 1.023 1.710 -0.687
N2 Nitrogen diatomic 1.023 1.710 -0.687
N2 Nitrogen diatomic 1.023 1.710 -0.687
F2 Fluorine diatomic 0.485 1.160 -0.676
F2 Fluorine diatomic 0.485 1.160 -0.676
C10H8 Azulene 14.915 15.520 -0.605
HF Hydrogen fluoride 0.252 0.800 -0.548
HF Hydrogen fluoride 0.252 0.800 -0.548
CO Carbon monoxide 1.488 1.953 -0.465
MgO magnesium oxide 7.455 1.750 5.705
CaO Calcium monoxide 13.393 2.841 10.553