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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 MP2/Def2TZVPP

species name calculated experimental difference
C4H8O2 Butanoic acid 8.121    
NO2 Nitrogen dioxide -6.220 2.910 -9.130
NaLi lithium sodium 33.649 39.999 -6.350
N2 Nitrogen diatomic -4.539 1.710 -6.249
NaLi lithium sodium 33.839 39.999 -6.160
ClF3 Chlorine trifluoride 3.323 7.483 -4.161
SiH3Cl chlorosilane 5.410 9.113 -3.703
SiH3Cl chlorosilane 5.413 9.113 -3.700
ClF3 Chlorine trifluoride 3.841 7.483 -3.642
CH3CHClCH2CH3 Butane, 2-chloro- 9.015 12.499 -3.485
CH2ClCH2CH3 Propane, 1-chloro- 7.203 10.000 -2.797
CH2ClCH2CH3 Propane, 1-chloro- 7.277 10.000 -2.723
PBr3 Phosphorus tribromide 12.130 14.380 -2.250
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.068 11.301 -2.232
C6H5Br bromobenzene 12.528 14.700 -2.172
PCl3 Phosphorus trichloride 8.510 10.634 -2.124
AsCl3 Arsenous trichloride 9.313 11.370 -2.057
GeCl4 Germanium Tetrachloride 10.613 12.490 -1.877
CH2CHCHCH2 1,3-Butadiene 7.056 8.881 -1.825
CHBr3 bromoform 10.052 11.840 -1.788
C5H12O 1-Pentanol 9.810 11.581 -1.771
BeH2 beryllium dihydride 2.584 4.340 -1.757
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.172 17.886 -1.714
BCl3 Borane, trichloro- 7.051 8.700 -1.649
BCl3 Borane, trichloro- 7.051 8.700 -1.649
Cl2CS Thiophosgene 7.930 9.573 -1.642
CH2ClCHCl2 1,1,2-trichloroethane 8.695 10.260 -1.565
As4 Arsenic tetramer 15.734 17.293 -1.559
As4 Arsenic tetramer 15.740 17.293 -1.553
CCl3CHO trichloroacetaldehyde 8.952 10.500 -1.548
SiCl4 Silane, tetrachloro- 9.726 11.269 -1.543
HI Hydrogen iodide 3.939 5.453 -1.514
HI Hydrogen iodide 3.939 5.453 -1.514
TiCl4 Titanium tetrachloride 13.552 15.001 -1.448
(CH3)3CC(CH3)3 tetramethylbutane 14.164 15.610 -1.446
(CH3)3CC(CH3)3 tetramethylbutane 14.167 15.610 -1.443
CH2Cl2 Methylene chloride 5.221 6.659 -1.438
CH2Cl2 Methylene chloride 5.223 6.659 -1.437
HCCCl Chloroacetylene 4.662 6.070 -1.407
CH2CHCHCH2 1,3-Butadiene 7.487 8.881 -1.393
CH2Br2 dibromomethane 7.292 8.680 -1.388
CCl4 Carbon tetrachloride 8.615 10.002 -1.388
CCl4 Carbon tetrachloride 8.617 10.002 -1.386
CH2Br2 dibromomethane 7.295 8.680 -1.385
CH3CCl3 Ethane, 1,1,1-trichloro- 8.770 10.120 -1.350
C2H3Br vinyl bromide 6.242 7.590 -1.348
CS2 Carbon disulfide 7.409 8.749 -1.340
CS2 Carbon disulfide 7.409 8.749 -1.340
Cl2 Chlorine diatomic 3.280 4.610 -1.330
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.103 8.401 -1.297
CH3I methyl iodide 6.051 7.325 -1.274
CH3I methyl iodide 6.052 7.325 -1.273
O3 Ozone 1.814 3.079 -1.265
CHFCl2 fluorodichloromethane 5.346 6.611 -1.265
CFCl3 Trichloromonofluoromethane 7.015 8.249 -1.234
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.796 8.030 -1.234
CHCl3 Chloroform 6.902 8.129 -1.227
CHCl3 Chloroform 6.903 8.129 -1.227
C14H10 Anthracene 25.480 26.700 -1.220
CSe2 Carbon diselenide 10.083 11.269 -1.187
C2H3Cl Ethene, chloro- 5.228 6.410 -1.183
CCl2O Phosgene 5.637 6.790 -1.153
Br2 Bromine diatomic 5.285 6.431 -1.146
Br2 Bromine diatomic 5.286 6.431 -1.145
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.005 8.150 -1.145
CHClCCl2 Trichloroethylene 8.619 9.751 -1.132
C5H11Cl Pentane, 1-chloro- 10.872 12.000 -1.128
C2H6O2S Dimethyl sulfone 7.282 8.401 -1.119
CH3CH2Cl Ethyl chloride 5.474 6.590 -1.115
PF3 Phosphorus trifluoride 3.308 4.414 -1.106
H2Se Hydrogen selenide 3.673 4.770 -1.097
CH3CHCl2 Ethane, 1,1-dichloro- 7.095 8.161 -1.066
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.434 6.499 -1.066
Xe Xenon atom 2.948 4.005 -1.057
C2H4S Thiirane 5.855 6.910 -1.055
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.956 8.000 -1.045
CH3SCH3 Dimethyl sulfide 6.512 7.550 -1.038
CH3SCH3 Dimethyl sulfide 6.514 7.550 -1.036
C6H15N triethylamine 12.362 13.380 -1.017
BrCN Cyanogen bromide 4.807 5.824 -1.017
BrCN Cyanogen bromide 4.808 5.824 -1.016
C5H12 Propane, 2,2-dimethyl- 9.237 10.240 -1.002
BBr3 Boron tribromide 10.374 11.351 -0.977
CH3Br methyl bromide 4.634 5.610 -0.976
CH3Br methyl bromide 4.635 5.610 -0.975
HBr hydrogen bromide 2.643 3.616 -0.972
CH3CH2SH ethanethiol 6.428 7.380 -0.952
C6H12 Cyclohexane 10.049 11.000 -0.951
Si2H6 disilane 8.460 9.410 -0.950
CF2Cl2 difluorodichloromethane 5.422 6.370 -0.949
CF2Cl2 difluorodichloromethane 5.424 6.370 -0.947
H2S Hydrogen sulfide 2.687 3.631 -0.944
H2S Hydrogen sulfide 2.688 3.631 -0.943
CH2CCl2 Ethene, 1,1-dichloro- 6.887 7.830 -0.943
P4 Phosphorus tetramer 12.649 13.589 -0.940
C9H20 Nonane 16.431 17.370 -0.939
CH3CH2SH ethanethiol 6.464 7.380 -0.916
CH3CH2SH ethanethiol 6.464 7.380 -0.915
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.102 8.000 -0.899
CH3CH2CH2CN Butanenitrile 7.503 8.400 -0.897
SeF6 Selenium hexafluoride 4.429 5.320 -0.891
AsH3 Arsine 4.596 5.468 -0.872
C6H12 Cyclohexane 10.136 11.000 -0.864
C10H22 Decane 18.244 19.100 -0.855
C3H8O2 Methane, dimethoxy- 6.846 7.700 -0.853
CH2ClCH2OH 2-Chloroethanol 6.028 6.880 -0.852
C2H8N2 Ethylenediamine 6.357 7.200 -0.844
C6H10O cyclohexanone 10.219 11.061 -0.841
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.048 9.879 -0.831
CH3CH(NH2)CH3 2-Propanamine 6.948 7.769 -0.821
C6H5OCH3 Anisole 12.278 13.100 -0.821
C6H5CHO benzaldehyde 11.989 12.800 -0.811
C6H5CHO benzaldehyde 11.989 12.800 -0.811
CF3Br Bromotrifluoromethane 4.842 5.650 -0.809
CF3Br Bromotrifluoromethane 4.844 5.650 -0.806
CH3SOCH3 Dimethyl sulfoxide 7.169 7.969 -0.800
C5H10 2-Pentene, (E)- 9.044 9.839 -0.796
HCl Hydrogen chloride 1.723 2.515 -0.792
HCl Hydrogen chloride 1.723 2.515 -0.792
CHCCH2CH3 1-Butyne 6.621 7.410 -0.789
CF3Cl Methane, chlorotrifluoro- 3.863 4.650 -0.787
C6H12 hex-1-ene 10.863 11.650 -0.787
CH2FCl fluorochloromethane 3.722 4.509 -0.787
C2H5Br Ethyl bromide 6.495 7.280 -0.786
C2H5Br Ethyl bromide 6.495 7.280 -0.785
CF3Cl Methane, chlorotrifluoro- 3.865 4.650 -0.785
CH3Cl Methyl chloride 3.632 4.416 -0.784
CH3Cl Methyl chloride 3.632 4.416 -0.784
NH2CH2CH2CH3 1-Propanamine 6.920 7.700 -0.780
CH2CHCHO Acrolein 5.621 6.379 -0.758
C6H4O2 parabenzoquinone 10.478 11.229 -0.752
CH3CCH propyne 4.799 5.550 -0.751
CH3CCH propyne 4.800 5.550 -0.750
C5H8O Cyclopentanone 8.516 9.250 -0.733
CH3CH2CH2Br n-propyl bromide 8.342 9.070 -0.728
C6H5CHCH2 Styrene 13.682 14.409 -0.728
SF6 Sulfur Hexafluoride 3.763 4.490 -0.727
SF6 Sulfur Hexafluoride 3.763 4.490 -0.727
CH3C6H4CH3 paraxylene 13.538 14.260 -0.722
C4H10O Methyl propyl ether 8.144 8.860 -0.716
C5H10O 3-Pentanone 9.215 9.930 -0.715
C5H11N Piperidine 9.608 10.320 -0.712
C5H10 Cyclopentane 8.464 9.170 -0.705
C5H12O Propane, 1-ethoxy- 9.981 10.680 -0.699
CH2CHCH2CH2CH3 1-pentene 8.952 9.650 -0.698
CHOCHCHCH3 2-Butenal 7.808 8.500 -0.692
CH3CCCH3 2-Butyne 6.792 7.480 -0.688
CH3CH2NH2 Ethylamine 5.185 5.870 -0.685
CH3COCH2CH3 2-Butanone 7.507 8.190 -0.683
CH3COCH2CH3 2-Butanone 7.507 8.190 -0.683
C6H10 1-Hexyne 10.235 10.900 -0.665
C5H5N Pyridine 8.830 9.493 -0.663
C3H8O2 Methane, dimethoxy- 7.039 7.700 -0.661
C5H10O 2-Pentanone 9.269 9.930 -0.661
C5H10O 2-Pentanone 9.269 9.930 -0.660
C4H4O Furan 6.575 7.230 -0.655
C4H4O Furan 6.576 7.230 -0.654
C5H11N Piperidine 9.676 10.320 -0.644
C2H6O2 1,2-Ethanediol 5.072 5.710 -0.638
CH3CH2COOH Propanoic Acid 6.326 6.960 -0.634
CHOCH2CH2CH3 Butanal 7.546 8.180 -0.634
C4H6O2 2,3-Butanedione 7.570 8.201 -0.631
C4H6O2 2,3-Butanedione 7.570 8.201 -0.631
C4H6O2 2,3-Butanedione 7.571 8.201 -0.630
C2N2 Cyanogen 4.386 5.015 -0.629
N2H4 Hydrazine 2.834 3.460 -0.627
CHF2Cl difluorochloromethane 3.813 4.440 -0.626
C5H12 Pentane 9.254 9.879 -0.625
GeF4 Germanium tetrafluoride 3.425 4.050 -0.624
GeF4 Germanium tetrafluoride 3.425 4.050 -0.624
C6H5F Fluorobenzene 9.579 10.200 -0.621
SO2 Sulfur dioxide 3.262 3.882 -0.620
SO2 Sulfur dioxide 3.263 3.882 -0.619
C8H18 Octane 14.623 15.239 -0.616
SiH4 Silane 4.164 4.777 -0.614
SiH4 Silane 4.164 4.777 -0.613
CH2CHCHO Acrolein 5.768 6.379 -0.611
CH2CHCHO Acrolein 5.769 6.379 -0.611
N2O4 Dinitrogen tetroxide 5.886 6.495 -0.608
C4H5N Pyrrole 7.336 7.940 -0.604
C2H2 Acetylene 2.883 3.487 -0.604
C2H2 Acetylene 2.884 3.487 -0.603
C3H4N2 1H-Pyrazole 6.630 7.230 -0.600
CH3CH2CH2CH3 Butane 7.422 8.020 -0.597
C6H14 Hexane 11.033 11.630 -0.596
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.288 7.880 -0.593
CH3SH Methanethiol 4.597 5.186 -0.590
CH3SH Methanethiol 4.598 5.186 -0.589
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.461 8.049 -0.588
OCS Carbonyl sulfide 4.502 5.090 -0.588
OCS Carbonyl sulfide 4.502 5.090 -0.588
C6H5OH phenol 10.323 10.909 -0.587
CH2CHCH2CH2CH3 1-pentene 9.070 9.650 -0.580
NF3 Nitrogen trifluoride 2.235 2.810 -0.574
F2SO Thionyl Fluoride 3.353 3.927 -0.574
NF3 Nitrogen trifluoride 2.236 2.810 -0.574
C3H7OC3H7 di-n-propyl ether 11.648 12.219 -0.571
CH3OCH3 Dimethyl ether 4.592 5.160 -0.568
C2H4 Ethylene 3.621 4.188 -0.567
CH3OCH3 Dimethyl ether 4.593 5.160 -0.567
C2H4 Ethylene 3.623 4.188 -0.565
CH3CH2OH Ethanol 4.552 5.112 -0.561
CH3CH2OH Ethanol 4.552 5.112 -0.561
C10H16 adamantane 15.372 15.930 -0.558
CH2CHCH2CH3 1-Butene 7.275 7.830 -0.555
C3F8 perfluoropropane 5.970 6.525 -0.554
C4H10O 2-Butanol, (.+/-.)- 8.016 8.570 -0.554
CH3CH2CHO Propanal 5.796 6.350 -0.553
C3H7ONO Propyl nitrite 7.949 8.500 -0.550
C3H7NO dimethylformamide 7.260 7.809 -0.549
C3H8O3 1,2,3-Propanetriol 7.311 7.860 -0.549
C3H7NO dimethylformamide 7.261 7.809 -0.548
C7H16 heptane 12.823 13.371 -0.548
CH2CO Ketene 3.855 4.400 -0.544
CH2CO Ketene 3.856 4.400 -0.543
CF3CH2F 1,1,1,2-tetrafluoroethane 4.009 4.549 -0.540
C4H8O2 1,4-Dioxane 7.891 8.430 -0.539
C4H10O 1-Butanol 8.035 8.570 -0.534
O2 Oxygen diatomic 1.031 1.562 -0.530
O2 Oxygen diatomic 1.031 1.562 -0.530
C4H10O 1-Butanol 8.040 8.570 -0.530
CH3CHCHCH3 2-Butene, (E)- 7.351 7.880 -0.529
CH3CH2CH2CH3 Butane 7.492 8.020 -0.528
C2H5CN ethyl cyanide 5.713 6.240 -0.528
C2H5CN ethyl cyanide 5.713 6.240 -0.527
CH3COOH Acetic acid 4.625 5.149 -0.525
C4H5N (E)-2-Butenenitrile 7.676 8.201 -0.525
O2 Oxygen diatomic 1.038 1.562 -0.524
O2 Oxygen diatomic 1.038 1.562 -0.523
CH2CHCH3 Propene 5.467 5.990 -0.522
CH2CHCH3 Propene 5.467 5.990 -0.522
CH3CH(CH3)CH3 Isobutane 7.491 8.009 -0.518
SO3 Sulfur trioxide 3.782 4.297 -0.516
SO3 Sulfur trioxide 3.782 4.297 -0.516
C4H10O Ethoxy ethane 8.216 8.730 -0.513
C2H4O Ethylene oxide 3.919 4.431 -0.512
C4H10O Ethoxy ethane 8.218 8.730 -0.512
C2H4O Ethylene oxide 3.919 4.431 -0.512
C3H5Cl 1-Propene, 3-chloro- 6.894 7.400 -0.506
CH2F2 Methane, difluoro- 2.264 2.761 -0.496
CH2F2 Methane, difluoro- 2.265 2.761 -0.495
C3H6 Cyclopropane 5.146 5.640 -0.494
C3H6 Cyclopropane 5.148 5.640 -0.492
C4H4O2 2-Oxetanone, 4-methylene- 7.509 8.000 -0.491
C3H4N2 1H-Imidazole 6.602 7.090 -0.488
C2F6 hexafluoroethane 4.181 4.668 -0.486
B2H6 Diborane 4.644 5.115 -0.471
B2H6 Diborane 4.645 5.115 -0.471
NO Nitric oxide 1.229 1.698 -0.469
C3H7OC3H7 di-n-propyl ether 11.753 12.219 -0.466
CH3COCH3 Acetone 5.805 6.270 -0.464
CH3COCH3 Acetone 5.806 6.270 -0.464
CHF3 Methane, trifluoro- 2.338 2.801 -0.463
CH3COCH3 Acetone 5.807 6.270 -0.463
CH3NO2 Methane, nitro- 4.337 4.800 -0.463
CHF3 Methane, trifluoro- 2.338 2.801 -0.462
CHONH2 formamide 3.620 4.080 -0.459
CHONH2 formamide 3.620 4.080 -0.459
H2CO Formaldehyde 2.311 2.770 -0.459
H2CO Formaldehyde 2.312 2.770 -0.458
NH3 Ammonia 1.654 2.103 -0.448
NH3 Ammonia 1.655 2.103 -0.448
C4H4N2O2 Uracil 9.645 10.090 -0.445
CH3COOCH3 methyl acetate 6.375 6.811 -0.436
C4H8O2 Ethyl acetate 8.184 8.620 -0.435
HCOOC2H5 Ethyl formate 6.447 6.880 -0.433
C3H7ONO Propyl nitrite 8.068 8.500 -0.432
CF4 Carbon tetrafluoride 2.395 2.824 -0.429
C6H5Cl chlorobenzene 11.432 11.861 -0.429
CH3OH Methyl alcohol 2.783 3.210 -0.427
CH3OH Methyl alcohol 2.783 3.210 -0.427
CH3CF3 Ethane, 1,1,1-trifluoro- 3.976 4.400 -0.424
H2O Water 1.080 1.501 -0.421
H2O Water 1.081 1.501 -0.420
C6H5NH2 aniline 11.163 11.581 -0.418
HCN Hydrogen cyanide 2.181 2.593 -0.413
HCN Hydrogen cyanide 2.181 2.593 -0.412
C4H2 Diacetylene 6.400 6.811 -0.411
PH3 Phosphine 3.826 4.237 -0.410
PH3 Phosphine 3.827 4.237 -0.410
CH3OCHO methyl formate 4.646 5.050 -0.405
C5H9N Propanenitrile, 2,2-dimethyl- 9.190 9.591 -0.401
C3H7OH 1-Propanol 6.271 6.670 -0.399
C6H6 Benzene 9.563 9.959 -0.396
C6H6 Benzene 9.563 9.959 -0.396
N2O Nitrous oxide 2.602 2.998 -0.396
N2O Nitrous oxide 2.603 2.998 -0.395
SiF4 Silicon tetrafluoride 2.927 3.319 -0.392
C3H7OH 1-Propanol 6.282 6.670 -0.388
CH3CONH2 Acetamide 5.288 5.670 -0.382
HCOOH Formic acid 2.945 3.319 -0.375
HCOOH Formic acid 2.945 3.319 -0.374
CH3NH2 methyl amine 3.382 3.754 -0.371
CH3NH2 methyl amine 3.382 3.754 -0.371
C4H4S Thiophene 8.643 9.010 -0.367
CH3CHOHCH3 Isopropyl alcohol 6.306 6.670 -0.364
PF5 Phosphorus pentafluoride 3.286 3.650 -0.364
PF5 Phosphorus pentafluoride 3.287 3.650 -0.363
C3H6O3 1,3,5-Trioxane 6.657 7.020 -0.363
C6H4Cl2 1,3-dichlorobenzene 13.391 13.729 -0.338
C6H5CH3 toluene 11.523 11.861 -0.338
F2 Fluorine diatomic 0.827 1.160 -0.333
F2 Fluorine diatomic 0.827 1.160 -0.333
HCOOH Formic acid 2.988 3.319 -0.332
BF3 Borane, trifluoro- 2.092 2.420 -0.328
CH3F Methyl fluoride 2.223 2.540 -0.317
CH3F Methyl fluoride 2.224 2.540 -0.316
CH3CN Acetonitrile 3.966 4.280 -0.313
CH3CN Acetonitrile 3.966 4.280 -0.313
CH3COCH3 Acetone 5.978 6.270 -0.292
CH2CCH2 allene 5.400 5.690 -0.290
CH2CCH2 allene 5.400 5.690 -0.290
C2H6 Ethane 3.941 4.226 -0.285
CO Carbon monoxide 1.679 1.953 -0.274
C2H5SC2H5 Diethyl sulfide 10.294 10.549 -0.256
CH3NHCH3 Dimethylamine 5.197 5.447 -0.250
C2H6 Ethane 3.982 4.226 -0.244
C2H6 Ethane 3.982 4.226 -0.244
HF Hydrogen fluoride 0.562 0.800 -0.239
HF Hydrogen fluoride 0.562 0.800 -0.238
HD Deuterium hydride 0.575 0.791 -0.216
H2 Hydrogen diatomic 0.575 0.787 -0.213
CH4 Methane 2.236 2.448 -0.212
CH4 Methane 2.236 2.448 -0.212
D2 Deuterium diatomic 0.575 0.783 -0.208
C2H5F fluoroethane 3.956 4.164 -0.208
N2 Nitrogen diatomic 1.513 1.710 -0.197
N2 Nitrogen diatomic 1.513 1.710 -0.197
C3H8 Propane 5.735 5.921 -0.186
C3H8 Propane 5.735 5.921 -0.186
CO2 Carbon dioxide 2.325 2.507 -0.182
CO2 Carbon dioxide 2.325 2.507 -0.182
FCN Cyanogen fluoride 2.370 2.550 -0.180
CH3CHO Acetaldehyde 4.106 4.278 -0.173
CH3CHO Acetaldehyde 4.106 4.278 -0.172
C6H5NO2 Nitrobenzene 12.092 12.259 -0.168
CO Carbon monoxide 1.793 1.953 -0.160
C3F6 hexafluoropropene 5.700 5.838 -0.138
K Potassium atom 43.320 43.400 -0.080
C3H2N2 Malononitrile 5.742 5.790 -0.048
N(CH3)3 Trimethylamine 7.046 7.076 -0.030
GeH4 Germane 4.755 4.770 -0.016
GeH4 Germane 4.760 4.770 -0.011
C6H5CN phenyl cyanide 11.993 11.981 0.012
H2+ Hydrogen cation 0.507 0.469 0.038
C5H8 Spiropentane 8.306 8.049 0.257
C6F6 hexafluorobenzene 9.910 9.580 0.330
C5H12 Butane, 2-methyl- 9.194 8.770 0.424
B3N3H6 borazine 8.790 8.000 0.789
MgO magnesium oxide 4.081 1.750 2.331
C10H8 Azulene 18.570 15.520 3.050
C10H8 Azulene 18.579 15.520 3.059
CaO Calcium monoxide 10.963 2.841 8.122
CaO Calcium monoxide 11.263 2.841 8.422