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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B2PLYP=FULLultrafine/cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 32.486 39.999 -7.513
ClF3 Chlorine trifluoride 3.315 7.483 -4.168
ClF3 Chlorine trifluoride 3.905 7.483 -3.578
SiH3Cl chlorosilane 5.556 9.113 -3.557
CH2ClCH2CH3 Propane, 1-chloro- 7.269 10.000 -2.731
PBr3 Phosphorus tribromide 12.209 14.380 -2.171
N2 Nitrogen diatomic -0.451 1.710 -2.161
CHBr3 bromoform 9.832 11.840 -2.008
CH2CHCHCH2 1,3-Butadiene 6.975 8.881 -1.906
PCl3 Phosphorus trichloride 8.749 10.634 -1.885
CSe2 Carbon diselenide 9.457 11.269 -1.813
AsCl3 Arsenous trichloride 9.598 11.370 -1.773
CS2 Carbon disulfide 7.053 8.749 -1.696
BeH2 beryllium dihydride 2.667 4.340 -1.674
GeCl4 Germanium Tetrachloride 10.836 12.490 -1.655
BCl3 Borane, trichloro- 7.058 8.700 -1.642
Cl2CS Thiophosgene 7.964 9.573 -1.608
CH2Br2 dibromomethane 7.085 8.680 -1.595
CH2ClCHCl2 1,1,2-trichloroethane 8.713 10.260 -1.548
CCl3CHO trichloroacetaldehyde 8.964 10.500 -1.536
C2H3Br vinyl bromide 6.082 7.590 -1.508
(CH3)3CC(CH3)3 tetramethylbutane 14.132 15.610 -1.478
CH2Cl2 Methylene chloride 5.199 6.659 -1.461
HCCCl Chloroacetylene 4.613 6.070 -1.456
CH2CHCHCH2 1,3-Butadiene 7.457 8.881 -1.424
SiCl4 Silane, tetrachloro- 9.894 11.269 -1.375
CCl4 Carbon tetrachloride 8.634 10.002 -1.368
CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane 8.760 10.121 -1.361
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.043 8.401 -1.358
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.529 17.886 -1.357
CH3CHBrCH3 i-propyl bromide 8.257 9.600 -1.343
CH3CCl3 Ethane, 1,1,1-trichloro- 8.788 10.120 -1.332
CHFCl2 fluorodichloromethane 5.298 6.611 -1.313
CFCl3 Trichloromonofluoromethane 6.977 8.249 -1.273
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.772 8.030 -1.258
C2H3Cl Ethene, chloro- 5.172 6.410 -1.239
Cl2 Chlorine diatomic 3.376 4.610 -1.234
CHCl3 Chloroform 6.898 8.129 -1.231
BrCN Cyanogen bromide 4.595 5.824 -1.229
CCl2O Phosgene 5.568 6.790 -1.222
Br2 Bromine diatomic 5.219 6.431 -1.212
H2Se Hydrogen selenide 3.565 4.770 -1.205
BBr3 Boron tribromide 10.150 11.351 -1.201
PF3 Phosphorus trifluoride 3.246 4.414 -1.168
TiCl4 Titanium tetrachloride 13.847 15.001 -1.154
C2H4S Thiirane 5.767 6.910 -1.143
C6H5CHO benzaldehyde 11.660 12.800 -1.140
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.019 8.150 -1.132
CH3CH2Cl Ethyl chloride 5.459 6.590 -1.131
CH3Br methyl bromide 4.480 5.610 -1.130
C2H6O2S Dimethyl sulfone 7.296 8.401 -1.104
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.399 6.499 -1.101
CHClCCl2 Trichloroethylene 8.651 9.751 -1.100
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.425 6.499 -1.075
HBr hydrogen bromide 2.545 3.616 -1.071
CH3CHCl2 Ethane, 1,1-dichloro- 7.090 8.161 -1.071
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.931 8.000 -1.070
N2O4 Dinitrogen tetroxide 5.441 6.495 -1.054
CH3SCH3 Dimethyl sulfide 6.502 7.550 -1.048
C5H12 Propane, 2,2-dimethyl- 9.203 10.240 -1.036
CF2Cl2 difluorodichloromethane 5.341 6.370 -1.029
CF3Br Bromotrifluoromethane 4.635 5.650 -1.015
O3 Ozone 2.068 3.079 -1.011
CH2CCl2 Ethene, 1,1-dichloro- 6.856 7.830 -0.975
C6H15N triethylamine 12.407 13.380 -0.973
C6H12 Cyclohexane 10.030 11.000 -0.970
C5H5N Pyridine 8.531 9.493 -0.962
CH3CH2CH2CN Butanenitrile 7.448 8.400 -0.952
CH3CH2SH ethanethiol 6.429 7.380 -0.951
P4 Phosphorus tetramer 12.655 13.589 -0.934
SeF6 Selenium hexafluoride 4.400 5.320 -0.920
C2H8N2 Ethylenediamine 6.281 7.200 -0.920
C6H4O2 parabenzoquinone 10.322 11.229 -0.907
C9H20 Nonane 16.463 17.370 -0.907
As4 Arsenic tetramer 16.389 17.293 -0.904
C6H10O cyclohexanone 10.157 11.061 -0.903
CH2ClCH2OH 2-Chloroethanol 5.985 6.880 -0.895
CF3Cl Methane, chlorotrifluoro- 3.757 4.650 -0.893
C2H5Br Ethyl bromide 6.392 7.280 -0.888
H2S Hydrogen sulfide 2.747 3.631 -0.884
C6H12 Cyclohexane 10.119 11.000 -0.881
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.127 8.000 -0.873
CH3CH(NH2)CH3 2-Propanamine 6.908 7.769 -0.861
AsH3 Arsine 4.609 5.468 -0.859
C3H4N2 1H-Pyrazole 6.372 7.230 -0.858
C4H4O Furan 6.373 7.230 -0.856
OCS Carbonyl sulfide 4.239 5.090 -0.851
CH2CHCHO Acrolein 5.530 6.379 -0.849
CHCCH2CH3 1-Butyne 6.562 7.410 -0.848
CH2FCl fluorochloromethane 3.671 4.509 -0.838
CH3C6H4CH3 paraxylene 13.427 14.260 -0.833
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.055 9.879 -0.825
CH3CH2CH2Br n-propyl bromide 8.248 9.070 -0.822
C6H12 hex-1-ene 10.828 11.650 -0.822
C5H8O Cyclopentanone 8.430 9.250 -0.820
NH2CH2CH2CH3 1-Propanamine 6.880 7.700 -0.820
CH3Cl Methyl chloride 3.605 4.416 -0.811
CH3CCH propyne 4.740 5.550 -0.810
C2H4 Ethylene 3.411 4.188 -0.776
C5H10O 3-Pentanone 9.163 9.930 -0.767
C3F8 perfluoropropane 5.763 6.525 -0.762
HCl Hydrogen chloride 1.754 2.515 -0.760
CH2CO Ketene 3.643 4.400 -0.757
C5H10 Cyclopentane 8.417 9.170 -0.753
CH3SOCH3 Dimethyl sulfoxide 7.222 7.969 -0.747
C4H10O Methyl propyl ether 8.116 8.860 -0.744
CHOCHCHCH3 2-Butenal 7.757 8.500 -0.743
CH3CH2NH2 Ethylamine 5.127 5.870 -0.742
CH3COCH2CH3 2-Butanone 7.449 8.190 -0.741
CH3CH2COOH Propanoic Acid 6.225 6.960 -0.735
Si2H6 disilane 8.678 9.410 -0.732
CH3CCCH3 2-Butyne 6.750 7.480 -0.730
SF6 Sulfur Hexafluoride 3.760 4.490 -0.730
C4H10O Methyl propyl ether 8.141 8.860 -0.719
CH3CH2NH2 Ethylamine 5.155 5.870 -0.715
C4H6O2 2,3-Butanedione 7.486 8.201 -0.715
C3H4N2 1H-Imidazole 6.378 7.090 -0.712
C5H10O 2-Pentanone 9.220 9.930 -0.710
N2H4 Hydrazine 2.756 3.460 -0.704
CHF2Cl difluorochloromethane 3.736 4.440 -0.704
CH2CHCHO Acrolein 5.682 6.379 -0.698
C5H12O Propane, 1-ethoxy- 9.988 10.680 -0.692
NO2 Nitrogen dioxide 2.221 2.910 -0.690
C3H8O2 Methane, dimethoxy- 7.012 7.700 -0.688
C3H7NO dimethylformamide 7.128 7.809 -0.681
SO2 Sulfur dioxide 3.205 3.882 -0.678
C2N2 Cyanogen 4.347 5.015 -0.668
CF3CHF2 pentafluoroethane 3.958 4.623 -0.666
NF3 Nitrogen trifluoride 2.144 2.810 -0.666
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.218 7.880 -0.663
C2H4 Ethylene 3.532 4.188 -0.656
C2H2 Acetylene 2.831 3.487 -0.656
C4H8O Furan, tetrahydro- 7.229 7.880 -0.652
GeF4 Germanium tetrafluoride 3.400 4.050 -0.650
CF3CH2F 1,1,1,2-tetrafluoroethane 3.902 4.549 -0.647
C2F6 hexafluoroethane 4.025 4.668 -0.643
C4H8O Furan, tetrahydro- 7.238 7.880 -0.643
CH3COOH Acetic acid 4.516 5.149 -0.633
C5H12 Pentane 9.247 9.879 -0.632
CH3NO2 Methane, nitro- 4.169 4.800 -0.631
CH3NO2 Methane, nitro- 4.169 4.800 -0.630
CH3NO2 Methane, nitro- 4.169 4.800 -0.630
CH2CHCH2CH2CH3 1-pentene 9.023 9.650 -0.627
F2SO Thionyl Fluoride 3.314 3.927 -0.613
C3H6 Cyclopropane 5.028 5.640 -0.612
CH2CHCH2CH3 1-Butene 7.221 7.830 -0.609
CH3CH2CHO Propanal 5.741 6.350 -0.609
CH3CH2CH2CH3 Butane 7.413 8.020 -0.606
C4H4S Thiophene 8.405 9.010 -0.604
C2H4O Ethylene oxide 3.829 4.431 -0.602
CH3CH2OH Ethanol 4.514 5.112 -0.598
CH2CHCH3 Propene 5.397 5.990 -0.592
CH3OCH3 Dimethyl ether 4.575 5.160 -0.585
C2H5CN ethyl cyanide 5.655 6.240 -0.585
CHONH2 formamide 3.495 4.080 -0.584
N2O Nitrous oxide 2.415 2.998 -0.583
SO3 Sulfur trioxide 3.717 4.297 -0.581
CH3SH Methanethiol 4.607 5.186 -0.580
C6H4Cl2 1,3-dichlorobenzene 13.155 13.729 -0.574
C4H10O 1-Butanol 7.998 8.570 -0.572
C3H7OC3H7 di-n-propyl ether 11.650 12.219 -0.570
C4H10O 1-Butanol 8.008 8.570 -0.562
CH2F2 Methane, difluoro- 2.205 2.761 -0.556
CH3CHCHCH3 2-Butene, (E)- 7.330 7.880 -0.551
CHF3 Methane, trifluoro- 2.252 2.801 -0.548
C3H7ONO Propyl nitrite 7.952 8.500 -0.547
CH3CH2CH2CH3 Butane 7.480 8.020 -0.540
C7H16 heptane 12.833 13.371 -0.538
CH3CH(CH3)CH3 Isobutane 7.472 8.009 -0.538
CF4 Carbon tetrafluoride 2.291 2.824 -0.533
HCOOC2H5 Ethyl formate 6.350 6.880 -0.530
CH3COOCH3 methyl acetate 6.281 6.811 -0.529
C4H8O2 Ethyl acetate 8.104 8.620 -0.516
CH3COCH3 Acetone 5.754 6.270 -0.515
CH3COCH3 Acetone 5.754 6.270 -0.515
CH3CONH2 Acetamide 5.156 5.670 -0.514
O2 Oxygen diatomic 1.048 1.562 -0.513
CH3OCHO methyl formate 4.537 5.050 -0.513
CH3CF3 Ethane, 1,1,1-trifluoro- 3.887 4.400 -0.513
C4H10O Ethoxy ethane 8.220 8.730 -0.510
H2CO Formaldehyde 2.265 2.770 -0.504
C3H5Cl 1-Propene, 3-chloro- 6.900 7.400 -0.501
NH3 Ammonia 1.614 2.103 -0.489
SiF4 Silicon tetrafluoride 2.834 3.319 -0.485
HCOOH Formic acid 2.837 3.319 -0.482
C3H6O3 1,3,5-Trioxane 6.541 7.020 -0.478
SiH4 Silane 4.303 4.777 -0.475
C5H9N Propanenitrile, 2,2-dimethyl- 9.117 9.591 -0.474
CH3OH Methyl alcohol 2.742 3.210 -0.468
HCN Hydrogen cyanide 2.132 2.593 -0.461
H2O Water 1.042 1.501 -0.459
C3H7OC3H7 di-n-propyl ether 11.768 12.219 -0.451
O2 Oxygen diatomic 1.117 1.562 -0.445
C3H7ONO Propyl nitrite 8.057 8.500 -0.443
C3H7OH 1-Propanol 6.231 6.670 -0.439
HCOOH Formic acid 2.890 3.319 -0.430
C4H2 Diacetylene 6.386 6.811 -0.425
C3H7OH 1-Propanol 6.248 6.670 -0.422
PF5 Phosphorus pentafluoride 3.228 3.650 -0.421
CH3NH2 methyl amine 3.337 3.754 -0.416
NO Nitric oxide 1.284 1.698 -0.415
BF3 Borane, trifluoro- 2.006 2.420 -0.414
B2H6 Diborane 4.710 5.115 -0.405
CH2CCH2 allene 5.289 5.690 -0.401
CH3CHOHCH3 Isopropyl alcohol 6.272 6.670 -0.398
CH3CN Acetonitrile 3.911 4.280 -0.369
F2 Fluorine diatomic 0.801 1.160 -0.359
PH3 Phosphine 3.883 4.237 -0.353
CH3F Methyl fluoride 2.192 2.540 -0.348
CO2 Carbon dioxide 2.172 2.507 -0.335
C6H5CN phenyl cyanide 11.681 11.981 -0.300
C3F6 hexafluoropropene 5.538 5.838 -0.300
C2H6 Ethane 3.934 4.226 -0.292
N2 Nitrogen diatomic 1.429 1.710 -0.282
C2H5SC2H5 Diethyl sulfide 10.272 10.549 -0.278
CH3NHCH3 Dimethylamine 5.173 5.447 -0.274
HF Hydrogen fluoride 0.533 0.800 -0.267
CO Carbon monoxide 1.689 1.953 -0.264
FCN Cyanogen fluoride 2.295 2.550 -0.255
C2H6 Ethane 3.972 4.226 -0.254
C2H5F fluoroethane 3.928 4.164 -0.236
CH3COCH3 Acetone 6.034 6.270 -0.236
CH4 Methane 2.227 2.448 -0.221
CH3CHO Acetaldehyde 4.067 4.278 -0.211
HD Deuterium hydride 0.587 0.791 -0.204
H2 Hydrogen diatomic 0.587 0.787 -0.201
C3H8 Propane 5.724 5.921 -0.198
D2 Deuterium diatomic 0.587 0.783 -0.196
C3H2N2 Malononitrile 5.657 5.790 -0.133
H2+ Hydrogen cation 0.399 0.469 -0.071
GeH4 Germane 4.706 4.770 -0.064
N(CH3)3 Trimethylamine 7.045 7.076 -0.031
CO Carbon monoxide 1.961 1.953 0.008
C12H10 biphenyl 19.715 19.640 0.074
C5H8 Spiropentane 8.166 8.049 0.117
B3N3H6 borazine 8.635 8.000 0.635
C18H12 Tetracene 35.356 32.270 3.086
MgO magnesium oxide 6.878 1.750 5.128
CaO Calcium monoxide 9.555 2.841 6.714