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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for mPW1PW91/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.650    
NaLi lithium sodium 34.186 39.999 -5.813
CH3CHClCH2CH3 Butane, 2-chloro- 9.037 12.499 -3.462
Li Lithium atom 21.911 24.330 -2.419
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.083 11.301 -2.218
PBr3 Phosphorus tribromide 12.201 14.380 -2.179
C16H10 Pyrene 27.582 29.720 -2.138
CHBr3 bromoform 9.891 11.840 -1.949
CSe2 Carbon diselenide 9.341 11.269 -1.928
PCl3 Phosphorus trichloride 8.726 10.634 -1.908
CH2CHCHCH2 1,3-Butadiene 7.059 8.881 -1.822
AsCl3 Arsenous trichloride 9.561 11.370 -1.809
CS2 Carbon disulfide 6.962 8.749 -1.787
C5H12O 1-Pentanol 9.808 11.581 -1.772
GeCl4 Germanium Tetrachloride 10.844 12.490 -1.647
BCl3 Borane, trichloro- 7.064 8.700 -1.636
CH2ClCHCl2 1,1,2-trichloroethane 8.730 10.260 -1.531
CCl3CHO trichloroacetaldehyde 8.977 10.500 -1.524
(CH3)3CC(CH3)3 tetramethylbutane 14.151 15.610 -1.459
CH2Cl2 Methylene chloride 5.207 6.659 -1.453
CCl4 Carbon tetrachloride 8.639 10.002 -1.363
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.052 8.401 -1.349
SiCl4 Silane, tetrachloro- 9.927 11.269 -1.342
CH2CHCHCH2 1,3-Butadiene 7.554 8.881 -1.327
CH3CCl3 Ethane, 1,1,1-trichloro- 8.799 10.120 -1.321
CHFCl2 fluorodichloromethane 5.303 6.611 -1.307
CFCl3 Trichloromonofluoromethane 6.979 8.249 -1.270
CCl2O Phosgene 5.523 6.790 -1.267
Cl2 Chlorine diatomic 3.366 4.610 -1.244
Cl2 Chlorine diatomic 3.366 4.610 -1.244
CHCl3 Chloroform 6.909 8.129 -1.221
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.817 8.030 -1.213
BrCN Cyanogen bromide 4.616 5.824 -1.207
Br2 Bromine diatomic 5.229 6.431 -1.202
C2H6O2S Dimethyl sulfone 7.225 8.401 -1.175
PF3 Phosphorus trifluoride 3.245 4.414 -1.169
H2Se Hydrogen selenide 3.608 4.770 -1.162
C2H4S Thiirane 5.756 6.910 -1.153
C6H5CHO benzaldehyde 11.658 12.800 -1.142
CH3CH2Cl Ethyl chloride 5.468 6.590 -1.121
C6H5OCH3 Anisole 11.981 13.100 -1.118
CH3Br methyl bromide 4.493 5.610 -1.117
C5H11Cl Pentane, 1-chloro- 10.906 12.000 -1.094
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.409 6.499 -1.091
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.065 8.150 -1.085
C10H8 naphthalene 16.316 17.400 -1.084
CH3CHCl2 Ethane, 1,1-dichloro- 7.100 8.161 -1.061
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.440 6.499 -1.059
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.946 8.000 -1.054
CHClCCl2 Trichloroethylene 8.705 9.751 -1.046
CH3SCH3 Dimethyl sulfide 6.507 7.550 -1.043
HBr hydrogen bromide 2.576 3.616 -1.040
CF2Cl2 difluorodichloromethane 5.339 6.370 -1.031
C5H12 Propane, 2,2-dimethyl- 9.214 10.240 -1.026
CF3Br Bromotrifluoromethane 4.648 5.650 -1.002
O3 Ozone 2.092 3.079 -0.987
C6H15N triethylamine 12.399 13.380 -0.980
C6H12 hex-1-ene 10.672 11.650 -0.978
C5H5N Pyridine 8.522 9.493 -0.971
SeF6 Selenium hexafluoride 4.367 5.320 -0.952
C6H5F Fluorobenzene 9.253 10.200 -0.947
CH2CCl2 Ethene, 1,1-dichloro- 6.893 7.830 -0.937
C6H5OH phenol 9.973 10.909 -0.936
CH3CH2SH ethanethiol 6.446 7.380 -0.934
OCS Carbonyl sulfide 4.174 5.090 -0.916
C2H8N2 Ethylenediamine 6.285 7.200 -0.915
C6H10O cyclohexanone 10.154 11.061 -0.906
C6H5CHCH2 Styrene 13.511 14.409 -0.899
CF3Cl Methane, chlorotrifluoro- 3.753 4.650 -0.897
CH2ClCH2OH 2-Chloroethanol 5.988 6.880 -0.892
C6H4O2 parabenzoquinone 10.340 11.229 -0.889
CH3CH2SH ethanethiol 6.501 7.380 -0.878
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.136 8.000 -0.865
H2S Hydrogen sulfide 2.766 3.631 -0.865
Cl Chlorine atom 1.316 2.180 -0.864
Cl Chlorine atom 1.316 2.180 -0.864
H2S Hydrogen sulfide 2.767 3.631 -0.864
C4H5N Pyrrole 7.078 7.940 -0.861
C9H20 Nonane 16.511 17.370 -0.859
C4H4O Furan 6.378 7.230 -0.852
CH3CH(NH2)CH3 2-Propanamine 6.918 7.769 -0.851
C5H8O Cyclopentanone 8.411 9.250 -0.839
CH2FCl fluorochloromethane 3.678 4.509 -0.832
CH3SOCH3 Dimethyl sulfoxide 7.155 7.969 -0.815
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.066 9.879 -0.814
CH3Cl Methyl chloride 3.608 4.416 -0.808
NH2CH2CH2CH3 1-Propanamine 6.895 7.700 -0.804
CH2CO Ketene 3.606 4.400 -0.794
C6H5NH2 aniline 10.812 11.581 -0.769
C6H12 hex-1-ene 10.892 11.650 -0.759
C5H10 Cyclopentane 8.411 9.170 -0.758
SF6 Sulfur Hexafluoride 3.734 4.490 -0.756
CH3CCH propyne 4.795 5.550 -0.755
CH3CH2COOH Propanoic Acid 6.207 6.960 -0.753
C5H10O 3-Pentanone 9.177 9.930 -0.753
SO2 Sulfur dioxide 3.133 3.882 -0.749
HCl Hydrogen chloride 1.766 2.515 -0.749
HCl Hydrogen chloride 1.766 2.515 -0.748
C5H10 2-Pentene, (E)- 9.096 9.839 -0.744
C6H6 Benzene 9.225 9.959 -0.735
C5H11N Piperidine 9.587 10.320 -0.732
C4H10O Methyl propyl ether 8.130 8.860 -0.730
NO2 Nitrogen dioxide 2.190 2.910 -0.720
NO2 Nitrogen dioxide 2.191 2.910 -0.720
CH3COCH2CH3 2-Butanone 7.474 8.190 -0.717
C4H6O2 2,3-Butanedione 7.485 8.201 -0.716
C4H4O2 2-Oxetanone, 4-methylene- 7.287 8.000 -0.714
C3H7NO dimethylformamide 7.098 7.809 -0.711
C3H7NO dimethylformamide 7.098 7.809 -0.711
CH3CH2NH2 Ethylamine 5.163 5.870 -0.707
N2H4 Hydrazine 2.755 3.460 -0.705
C6H5Cl chlorobenzene 11.156 11.861 -0.704
NF3 Nitrogen trifluoride 2.108 2.810 -0.701
CHF2Cl difluorochloromethane 3.740 4.440 -0.699
C2H6O2 1,2-Ethanediol 5.012 5.710 -0.698
CHOCHCHCH3 2-Butenal 7.811 8.500 -0.689
CH2CHCH2CH2CH3 1-pentene 8.968 9.650 -0.682
C5H12O Propane, 1-ethoxy- 10.000 10.680 -0.680
Ar Argon atom 0.987 1.664 -0.678
CH2CHCHO Acrolein 5.703 6.379 -0.676
C5H10O 2-Pentanone 9.256 9.930 -0.674
CHOCH2CH2CH3 Butanal 7.508 8.180 -0.672
GeF4 Germanium tetrafluoride 3.379 4.050 -0.671
CH3NO2 Methane, nitro- 4.133 4.800 -0.666
C3H8O3 1,2,3-Propanetriol 7.198 7.860 -0.661
CH3COOH Acetic acid 4.495 5.149 -0.655
C2N2 Cyanogen 4.360 5.015 -0.655
C2N2 Cyanogen 4.360 5.015 -0.654
C4H8O Furan, tetrahydro- 7.232 7.880 -0.648
C6H10 1-Hexyne 10.259 10.900 -0.641
C6H5CH3 toluene 11.222 11.861 -0.639
N2O Nitrous oxide 2.364 2.998 -0.634
CH3CCCH3 2-Butyne 6.848 7.480 -0.633
C2H2 Acetylene 2.856 3.487 -0.631
C3H7ONO Propyl nitrite 7.871 8.500 -0.629
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.420 8.049 -0.629
C2H4 Ethylene 3.560 4.188 -0.628
C2H4 Ethylene 3.560 4.188 -0.627
N2O Nitrous oxide 2.375 2.998 -0.623
CHONH2 formamide 3.462 4.080 -0.618
CHONH2 formamide 3.462 4.080 -0.618
CHONH2 formamide 3.462 4.080 -0.618
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.265 7.880 -0.615
C3H6 Cyclopropane 5.028 5.640 -0.612
C2H4O Ethylene oxide 3.820 4.431 -0.611
C4H4S Thiophene 8.400 9.010 -0.610
C5H12 Pentane 9.272 9.879 -0.608
C6H5NO2 Nitrobenzene 11.653 12.259 -0.607
CH3CH2CHO Propanal 5.747 6.350 -0.603
CH3CH2OH Ethanol 4.522 5.112 -0.590
CH3CH2CH2CH3 Butane 7.435 8.020 -0.585
CH3OCH3 Dimethyl ether 4.583 5.160 -0.577
C4H8O2 1,4-Dioxane 7.856 8.430 -0.575
CH2CHCH2CH2CH3 1-pentene 9.076 9.650 -0.574
C4H10O 2-Butanol, (.+/-.)- 7.998 8.570 -0.571
CH2CHCH2CH3 1-Butene 7.265 7.830 -0.565
Si2H6 disilane 8.846 9.410 -0.564
C6H14 Hexane 11.066 11.630 -0.563
C3H7OC3H7 di-n-propyl ether 11.665 12.219 -0.554
HCOOC2H5 Ethyl formate 6.327 6.880 -0.554
C6H4Cl2 1,3-dichlorobenzene 13.178 13.729 -0.551
C8H18 Octane 14.689 15.239 -0.550
CHF3 Methane, trifluoro- 2.252 2.801 -0.549
CH2CHCH3 Propene 5.441 5.990 -0.548
CH2F2 Methane, difluoro- 2.213 2.761 -0.547
CH3COOCH3 methyl acetate 6.265 6.811 -0.546
CF4 Carbon tetrafluoride 2.279 2.824 -0.545
C4H10O 1-Butanol 8.025 8.570 -0.545
CH3CONH2 Acetamide 5.130 5.670 -0.539
CH3OCHO methyl formate 4.515 5.050 -0.535
C3H7ONO Propyl nitrite 7.966 8.500 -0.534
C4H8O2 Ethyl acetate 8.087 8.620 -0.533
CH3CH(CH3)CH3 Isobutane 7.488 8.009 -0.521
CH3CH2CH2CH3 Butane 7.499 8.020 -0.520
CH3CH(CH3)CH3 Isobutane 7.490 8.009 -0.519
CH3COCH3 Acetone 5.752 6.270 -0.518
CH3CF3 Ethane, 1,1,1-trifluoro- 3.889 4.400 -0.510
O2 Oxygen diatomic 1.052 1.562 -0.510
HCOOH Formic acid 2.810 3.319 -0.510
H2CO Formaldehyde 2.263 2.770 -0.507
C4H10O Ethoxy ethane 8.224 8.730 -0.505
C7H16 heptane 12.873 13.371 -0.497
SiF4 Silicon tetrafluoride 2.833 3.319 -0.486
NH3 Ammonia 1.618 2.103 -0.485
NH3 Ammonia 1.618 2.103 -0.485
C3H6O3 1,3,5-Trioxane 6.535 7.020 -0.484
CH3CHCHCH3 2-Butene, (E)- 7.397 7.880 -0.484
HCN Hydrogen cyanide 2.114 2.593 -0.479
C4H5N (E)-2-Butenenitrile 7.734 8.201 -0.467
CH3OH Methyl alcohol 2.749 3.210 -0.461
CH3OH Methyl alcohol 2.749 3.210 -0.461
H2O Water 1.041 1.501 -0.460
HCN Hydrogen cyanide 2.136 2.593 -0.457
C5H9N Propanenitrile, 2,2-dimethyl- 9.139 9.591 -0.452
C Carbon atom 1.314 1.760 -0.446
C3H7OC3H7 di-n-propyl ether 11.784 12.219 -0.436
O2 Oxygen diatomic 1.127 1.562 -0.434
O2 Oxygen diatomic 1.128 1.562 -0.434
PF5 Phosphorus pentafluoride 3.225 3.650 -0.425
BF3 Borane, trifluoro- 2.001 2.420 -0.419
NO Nitric oxide 1.280 1.698 -0.418
NO Nitric oxide 1.280 1.698 -0.418
B Boron atom 2.616 3.030 -0.414
C3H7OH 1-Propanol 6.259 6.670 -0.411
CH3NH2 methyl amine 3.346 3.754 -0.408
CH3NH2 methyl amine 3.346 3.754 -0.408
O Oxygen atom 0.402 0.802 -0.400
CO2 Carbon dioxide 2.117 2.507 -0.391
CO2 Carbon dioxide 2.117 2.507 -0.391
CH3CHOHCH3 Isopropyl alcohol 6.280 6.670 -0.390
H Hydrogen atom 0.286 0.667 -0.381
H Hydrogen atom 0.286 0.667 -0.381
SiH4 Silane 4.406 4.777 -0.371
SiH4 Silane 4.406 4.777 -0.371
F2 Fluorine diatomic 0.795 1.160 -0.366
F2 Fluorine diatomic 0.795 1.160 -0.365
CH2CCH2 allene 5.327 5.690 -0.363
N Nitrogen atom 0.741 1.100 -0.359
CH3CN Acetonitrile 3.932 4.280 -0.347
C4H2 Diacetylene 6.466 6.811 -0.345
C4H2 Diacetylene 6.466 6.811 -0.345
CH3F Methyl fluoride 2.202 2.540 -0.338
CH3F Methyl fluoride 2.202 2.540 -0.338
F Fluorine atom 0.241 0.557 -0.316
F Fluorine atom 0.241 0.557 -0.316
PH3 Phosphine 3.926 4.237 -0.311
C3H5Cl 1-Propene, 3-chloro- 7.090 7.400 -0.310
PH3 Phosphine 3.927 4.237 -0.310
C2H6 Ethane 3.943 4.226 -0.283
N2 Nitrogen diatomic 1.432 1.710 -0.278
N2 Nitrogen diatomic 1.432 1.710 -0.278
N2 Nitrogen diatomic 1.432 1.710 -0.278
CO Carbon monoxide 1.675 1.953 -0.278
CO Carbon monoxide 1.676 1.953 -0.277
HF Hydrogen fluoride 0.533 0.800 -0.268
HF Hydrogen fluoride 0.533 0.800 -0.268
FCN Cyanogen fluoride 2.284 2.550 -0.266
C6H5CN phenyl cyanide 11.715 11.981 -0.266
C2H5SC2H5 Diethyl sulfide 10.289 10.549 -0.260
CH3NHCH3 Dimethylamine 5.188 5.447 -0.260
C2H6 Ethane 3.982 4.226 -0.244
Ne Neon atom 0.155 0.381 -0.226
Ne Neon atom 0.155 0.381 -0.226
CH3CHO Acetaldehyde 4.066 4.278 -0.212
CH4 Methane 2.236 2.448 -0.212
CH4 Methane 2.237 2.448 -0.211
HD Deuterium hydride 0.597 0.791 -0.194
H2 Hydrogen diatomic 0.597 0.787 -0.191
H2 Hydrogen diatomic 0.597 0.787 -0.191
D2 Deuterium diatomic 0.597 0.783 -0.186
C3H8 Propane 5.738 5.921 -0.183
He Helium atom 0.096 0.208 -0.112
C3H2N2 Malononitrile 5.694 5.790 -0.096
CO Carbon monoxide 1.861 1.953 -0.092
H2+ Hydrogen cation 0.402 0.469 -0.068
H2+ Hydrogen cation 0.402 0.469 -0.068
N(CH3)3 Trimethylamine 7.050 7.076 -0.026
Na Sodium atom 24.205 24.110 0.095
C5H8 Spiropentane 8.154 8.049 0.105
C12H10 biphenyl 19.770 19.640 0.130
C5H12 Butane, 2-methyl- 9.201 8.770 0.431
Be Beryllium atom 6.367 5.600 0.767
Be Beryllium atom 6.367 5.600 0.767
C10H8 Azulene 17.839 15.520 2.319
MgO magnesium oxide 7.733 1.750 5.983