National Institute of Standards and Technology
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 M06-2X/TZVP

species name calculated experimental difference
C4H8O2 Butanoic acid 7.821    
K Potassium atom 23.925 43.400 -19.475
NaLi lithium sodium 25.442 39.999 -14.557
ClF3 Chlorine trifluoride 3.201 7.483 -4.282
SiH3Cl chlorosilane 4.909 9.113 -4.204
ClF3 Chlorine trifluoride 3.913 7.483 -3.570
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.377 17.886 -3.509
PBr3 Phosphorus tribromide 11.001 14.380 -3.379
AsCl3 Arsenous trichloride 8.529 11.370 -2.842
C16H10 Pyrene 27.230 29.720 -2.490
CSe2 Carbon diselenide 8.940 11.269 -2.329
BCl3 Borane, trichloro- 6.379 8.700 -2.321
CH2Br2 dibromomethane 6.509 8.680 -2.171
Cl2CS Thiophosgene 7.465 9.573 -2.108
CCl4 Carbon tetrachloride 7.902 10.002 -2.100
BeH2 beryllium dihydride 2.251 4.340 -2.090
Br2 Bromine diatomic 4.405 6.431 -2.026
CS2 Carbon disulfide 6.732 8.749 -2.017
CH2Cl2 Methylene chloride 4.710 6.659 -1.949
CH2CHCHCH2 1,3-Butadiene 6.972 8.881 -1.908
Cl2 Chlorine diatomic 2.725 4.610 -1.885
CHCl3 Chloroform 6.283 8.129 -1.846
HCCCl Chloroacetylene 4.227 6.070 -1.843
As4 Arsenic tetramer 15.478 17.293 -1.815
BBr3 Boron tribromide 9.559 11.351 -1.792
P Phosphorus atom 1.856 3.630 -1.774
H2Se Hydrogen selenide 3.047 4.770 -1.723
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.684 8.401 -1.716
(CH3)3CC(CH3)3 tetramethylbutane 13.901 15.610 -1.709
HBr hydrogen bromide 2.024 3.616 -1.591
CH3Br methyl bromide 4.082 5.610 -1.528
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.511 8.000 -1.490
BrCN Cyanogen bromide 4.339 5.824 -1.485
CF2Cl2 difluorodichloromethane 4.969 6.370 -1.401
CH3SCH3 Dimethyl sulfide 6.170 7.550 -1.380
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.129 6.499 -1.371
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.153 6.499 -1.346
C6H15N triethylamine 12.040 13.380 -1.340
H2S Hydrogen sulfide 2.308 3.631 -1.323
H2S Hydrogen sulfide 2.317 3.631 -1.313
C10H22 Decane 17.807 19.100 -1.293
C2H4S Thiirane 5.625 6.910 -1.285
C9H20 Nonane 16.099 17.370 -1.271
CF3Br Bromotrifluoromethane 4.381 5.650 -1.269
CH3CH2SH ethanethiol 6.147 7.380 -1.233
C6H5CHO benzaldehyde 11.572 12.800 -1.228
C2H6O2S Dimethyl sulfone 7.177 8.401 -1.224
C2H5Br Ethyl bromide 6.066 7.280 -1.215
SeF6 Selenium hexafluoride 4.113 5.320 -1.207
CH2ClCH2OH 2-Chloroethanol 5.684 6.880 -1.196
AsH3 Arsine 4.278 5.468 -1.190
C10H8 naphthalene 16.216 17.400 -1.184
CH3CH2SH ethanethiol 6.206 7.380 -1.174
HCl Hydrogen chloride 1.353 2.515 -1.162
HCl Hydrogen chloride 1.358 2.515 -1.157
CH3Cl Methyl chloride 3.260 4.416 -1.156
CH3Cl Methyl chloride 3.260 4.416 -1.156
CH3CH2CH2CN Butanenitrile 7.256 8.400 -1.144
CF3Cl Methane, chlorotrifluoro- 3.528 4.650 -1.122
Si2H6 disilane 8.313 9.410 -1.097
OCS Carbonyl sulfide 4.004 5.090 -1.086
CH3SOCH3 Dimethyl sulfoxide 6.913 7.969 -1.057
CHCCH2CH3 1-Butyne 6.366 7.410 -1.044
NH2CH2CH2CH3 1-Propanamine 6.700 7.700 -1.000
C4H10O Methyl propyl ether 7.866 8.860 -0.994
C5H8O Cyclopentanone 8.263 9.250 -0.987
CH3CCH propyne 4.563 5.550 -0.987
C5H10O 3-Pentanone 8.962 9.930 -0.968
C6H12 hex-1-ene 10.683 11.650 -0.967
GeF4 Germanium tetrafluoride 3.089 4.050 -0.961
CH2CHCHO Acrolein 5.426 6.379 -0.954
CH3SH Methanethiol 4.257 5.186 -0.930
CH3SH Methanethiol 4.266 5.186 -0.920
C6H4Cl2 1,3-dichlorobenzene 12.816 13.729 -0.913
SiH4 Silane 3.866 4.777 -0.912
SF6 Sulfur Hexafluoride 3.579 4.490 -0.911
SiH4 Silane 3.867 4.777 -0.911
C2N2 Cyanogen 4.106 5.015 -0.909
CH3CH2COOH Propanoic Acid 6.054 6.960 -0.906
C3H7OC3H7 di-n-propyl ether 11.319 12.219 -0.900
C24H12 Coronene 41.628 42.499 -0.872
O3 Ozone 2.216 3.079 -0.864
C4H5N Pyrrole 7.079 7.940 -0.861
C4H4O Furan 6.374 7.230 -0.856
C3H7ONO Propyl nitrite 7.651 8.500 -0.849
SO2 Sulfur dioxide 3.037 3.882 -0.845
C2H2 Acetylene 2.645 3.487 -0.842
C2H2 Acetylene 2.646 3.487 -0.841
N2H4 Hydrazine 2.620 3.460 -0.841
SO2 Sulfur dioxide 3.048 3.882 -0.834
CH2CO Ketene 3.566 4.400 -0.833
CF3CHF2 pentafluoroethane 3.810 4.623 -0.813
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.246 8.049 -0.803
CH3OCH3 Dimethyl ether 4.357 5.160 -0.803
C4H2 Diacetylene 6.011 6.811 -0.800
C4H10O Ethoxy ethane 7.939 8.730 -0.791
C3H7OC3H7 di-n-propyl ether 11.433 12.219 -0.786
C4H10O 1-Butanol 7.797 8.570 -0.772
F2SO Thionyl Fluoride 3.162 3.927 -0.765
CH3CH2CHO Propanal 5.592 6.350 -0.758
CH2CHCHO Acrolein 5.624 6.379 -0.755
C3H4N2 1H-Imidazole 6.337 7.090 -0.752
HCOOC2H5 Ethyl formate 6.130 6.880 -0.750
C4H8O2 Ethyl acetate 7.870 8.620 -0.750
PH3 Phosphine 3.487 4.237 -0.750
CH3CH2OH Ethanol 4.364 5.112 -0.749
PH3 Phosphine 3.491 4.237 -0.746
SO3 Sulfur trioxide 3.564 4.297 -0.733
C6H6 Benzene 9.238 9.959 -0.721
NF3 Nitrogen trifluoride 2.089 2.810 -0.720
CHONH2 formamide 3.360 4.080 -0.719
CHONH2 formamide 3.363 4.080 -0.717
C2H5CN ethyl cyanide 5.526 6.240 -0.715
CH3CH2CH2CH3 Butane 7.310 8.020 -0.710
C2H4 Ethylene 3.495 4.188 -0.692
CH2CHCH2CH3 1-Butene 7.147 7.830 -0.683
C2H4 Ethylene 3.506 4.188 -0.682
C2H4O Ethylene oxide 3.756 4.431 -0.675
NO2 Nitrogen dioxide 2.241 2.910 -0.669
CH2F2 Methane, difluoro- 2.101 2.761 -0.659
NO2 Nitrogen dioxide 2.251 2.910 -0.659
CH3NO2 Methane, nitro- 4.141 4.800 -0.659
CHF3 Methane, trifluoro- 2.150 2.801 -0.651
B2H6 Diborane 4.466 5.115 -0.649
N2O Nitrous oxide 2.358 2.998 -0.640
B2H6 Diborane 4.479 5.115 -0.637
CH2CHCH3 Propene 5.354 5.990 -0.636
NH3 Ammonia 1.468 2.103 -0.635
CH3COCH3 Acetone 5.636 6.270 -0.633
NH3 Ammonia 1.472 2.103 -0.631
N2O Nitrous oxide 2.367 2.998 -0.631
H2CO Formaldehyde 2.142 2.770 -0.627
CH2CHCH3 Propene 5.364 5.990 -0.625
C3H6O3 1,3,5-Trioxane 6.396 7.020 -0.624
C3H6 Cyclopropane 5.019 5.640 -0.621
CH3OH Methyl alcohol 2.591 3.210 -0.619
CH3OH Methyl alcohol 2.591 3.210 -0.619
H2CO Formaldehyde 2.161 2.770 -0.609
C3H7OH 1-Propanol 6.062 6.670 -0.608
C3H6 Cyclopropane 5.033 5.640 -0.607
BF3 Borane, trifluoro- 1.814 2.420 -0.606
PF5 Phosphorus pentafluoride 3.048 3.650 -0.602
HCOOH Formic acid 2.720 3.319 -0.599
HCN Hydrogen cyanide 2.010 2.593 -0.583
HCOOH Formic acid 2.738 3.319 -0.582
HCN Hydrogen cyanide 2.015 2.593 -0.578
CH3NH2 methyl amine 3.181 3.754 -0.572
H2O Water 0.930 1.501 -0.571
H2O Water 0.934 1.501 -0.567
CH3NH2 methyl amine 3.188 3.754 -0.565
HCOOH Formic acid 2.776 3.319 -0.544
O2 Oxygen diatomic 1.049 1.562 -0.512
C2H6 Ethane 3.724 4.226 -0.502
CH3CN Acetonitrile 3.796 4.280 -0.483
CH3F Methyl fluoride 2.060 2.540 -0.480
CH3F Methyl fluoride 2.070 2.540 -0.470
CH2CCH2 allene 5.222 5.690 -0.468
CO2 Carbon dioxide 2.044 2.507 -0.463
C3F6 hexafluoropropene 5.385 5.838 -0.454
CO2 Carbon dioxide 2.054 2.507 -0.453
NO Nitric oxide 1.270 1.698 -0.428
NO Nitric oxide 1.270 1.698 -0.428
C2H6 Ethane 3.802 4.226 -0.424
C2H6 Ethane 3.802 4.226 -0.424
O2 Oxygen diatomic 1.138 1.562 -0.424
O2 Oxygen diatomic 1.141 1.562 -0.421
C2H6 Ethane 3.822 4.226 -0.404
F2 Fluorine diatomic 0.791 1.160 -0.369
F2 Fluorine diatomic 0.791 1.160 -0.369
H2 Hydrogen diatomic 0.422 0.787 -0.365
CH4 Methane 2.086 2.448 -0.362
CH4 Methane 2.087 2.448 -0.361
C3H8 Propane 5.566 5.921 -0.355
C3H8 Propane 5.577 5.921 -0.344
HF Hydrogen fluoride 0.468 0.800 -0.333
CH3CHO Acetaldehyde 3.947 4.278 -0.331
CO Carbon monoxide 1.646 1.953 -0.307
N2 Nitrogen diatomic 1.429 1.710 -0.281
N2 Nitrogen diatomic 1.429 1.710 -0.281
N2 Nitrogen diatomic 1.430 1.710 -0.280
CO Carbon monoxide 1.770 1.953 -0.183
GeH4 Germane 4.637 4.770 -0.133
GeH4 Germane 4.668 4.770 -0.102
H2+ Hydrogen cation 0.384 0.469 -0.086
N2 Nitrogen diatomic 2.983 1.710 1.273
C10H8 Azulene 17.979 15.520 2.459
CaO Calcium monoxide 10.558 2.841 7.718