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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for MP2/6-31G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.925    
C60 Buckminsterfullerene 69.368 79.000 -9.632
C16H10 Pyrene 23.957 29.720 -5.763
NaLi lithium sodium 34.455 39.999 -5.544
O2 Oxygen diatomic -3.941 1.562 -5.502
O2 Oxygen diatomic -3.941 1.562 -5.502
O2 Oxygen diatomic -3.874 1.562 -5.436
ClF3 Chlorine trifluoride 2.491 7.483 -4.992
CH3CHClCH2CH3 Butane, 2-chloro- 7.626 12.499 -4.873
SiH3Cl chlorosilane 4.497 9.113 -4.616
SiH3Cl chlorosilane 4.503 9.113 -4.611
ClF3 Chlorine trifluoride 3.254 7.483 -4.229
BBr3 Boron tribromide 7.204 11.351 -4.147
PBr3 Phosphorus tribromide 10.350 14.380 -4.030
CH2Br2 dibromomethane 4.824 8.680 -3.856
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.687 11.301 -3.614
(CH3)3CC(CH3)3 tetramethylbutane 12.194 15.610 -3.416
C10H8 naphthalene 14.064 17.400 -3.336
CSe2 Carbon diselenide 7.994 11.269 -3.276
C10H22 Decane 15.826 19.100 -3.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.642 17.886 -3.244
C5H12O 1-Pentanol 8.406 11.581 -3.175
CCl3CHO trichloroacetaldehyde 7.358 10.500 -3.142
C9H20 Nonane 14.238 17.370 -3.132
CH3CHBrCH3 i-propyl bromide 6.479 9.600 -3.121
GeCl4 Germanium Tetrachloride 9.409 12.490 -3.082
BCl3 Borane, trichloro- 5.638 8.700 -3.062
BCl3 Borane, trichloro- 5.638 8.700 -3.062
CCl4 Carbon tetrachloride 6.996 10.002 -3.006
CCl4 Carbon tetrachloride 6.997 10.002 -3.006
CH2CHCHCH2 1,3-Butadiene 5.903 8.881 -2.978
CHClCCl2 Trichloroethylene 6.775 9.751 -2.975
Cl2CS Thiophosgene 6.606 9.573 -2.967
CH3CCl3 Ethane, 1,1,1-trichloro- 7.225 10.120 -2.895
N2 Nitrogen diatomic -1.145 1.710 -2.855
HCCCl Chloroacetylene 3.237 6.070 -2.833
C6H15N triethylamine 10.552 13.380 -2.827
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.252 8.030 -2.779
C6H4Cl2 1,3-dichlorobenzene 10.960 13.729 -2.770
C6H5CHO benzaldehyde 10.042 12.800 -2.758
C5H11Cl Pentane, 1-chloro- 9.281 12.000 -2.719
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.705 8.401 -2.695
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.488 8.150 -2.662
CHCl3 Chloroform 5.497 8.129 -2.632
CHCl3 Chloroform 5.499 8.129 -2.630
BrCN Cyanogen bromide 3.214 5.824 -2.610
CH3CH2CH2Br n-propyl bromide 6.473 9.070 -2.597
CFCl3 Trichloromonofluoromethane 5.655 8.249 -2.595
CH2Cl2 Methylene chloride 4.103 6.659 -2.556
CH2Cl2 Methylene chloride 4.106 6.659 -2.553
C6H12 hex-1-ene 9.153 11.650 -2.498
AsCl3 Arsenous trichloride 8.891 11.370 -2.480
CH2CCl2 Ethene, 1,1-dichloro- 5.360 7.830 -2.470
C6H10 1-Hexyne 8.449 10.900 -2.452
CH3Br methyl bromide 3.159 5.610 -2.451
C2H5Br Ethyl bromide 4.843 7.280 -2.438
C5H12 Propane, 2,2-dimethyl- 7.844 10.240 -2.395
C2H3Cl Ethene, chloro- 4.022 6.410 -2.388
CF3Br Bromotrifluoromethane 3.268 5.650 -2.382
H2Se Hydrogen selenide 2.394 4.770 -2.376
H2Se Hydrogen selenide 2.394 4.770 -2.376
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.629 8.000 -2.371
CH3CHCl2 Ethane, 1,1-dichloro- 5.807 8.161 -2.354
C6H5F Fluorobenzene 7.866 10.200 -2.334
BeH2 beryllium dihydride 2.068 4.340 -2.273
BeH2 beryllium dihydride 2.068 4.340 -2.273
C5H10 2-Pentene, (E)- 7.603 9.839 -2.237
SiCl4 Silane, tetrachloro- 9.040 11.269 -2.230
C4H2 Diacetylene 4.594 6.811 -2.217
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.680 9.879 -2.200
C5H5N Pyridine 7.301 9.493 -2.193
C4H2 Diacetylene 4.633 6.811 -2.178
C4H2 Diacetylene 4.633 6.811 -2.178
C4H5N Pyrrole 5.800 7.940 -2.140
C4H5N Pyrrole 5.800 7.940 -2.140
PCl3 Phosphorus trichloride 8.506 10.634 -2.128
CHCCH2CH3 1-Butyne 5.286 7.410 -2.124
C6H14 Hexane 9.506 11.630 -2.124
C6H6 Benzene 7.852 9.959 -2.108
C6H6 Benzene 7.852 9.959 -2.108
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.897 8.000 -2.103
CF2Cl2 difluorodichloromethane 4.270 6.370 -2.101
CF2Cl2 difluorodichloromethane 4.271 6.370 -2.099
CH3CH2Cl Ethyl chloride 4.501 6.590 -2.089
C5H12O Propane, 1-ethoxy- 8.604 10.680 -2.075
C6H12 Cyclohexane 8.927 11.000 -2.073
C5H10O 3-Pentanone 7.875 9.930 -2.055
C5H10O 3-Pentanone 7.875 9.930 -2.055
Cl2 Chlorine diatomic 2.562 4.610 -2.048
Cl2 Chlorine diatomic 2.563 4.610 -2.047
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.453 6.499 -2.046
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.454 6.499 -2.046
C3H7OC3H7 di-n-propyl ether 10.178 12.219 -2.041
CS2 Carbon disulfide 6.716 8.749 -2.033
CS2 Carbon disulfide 6.716 8.749 -2.033
CH3CH2CH2CN Butanenitrile 6.374 8.400 -2.026
CCl2O Phosgene 4.778 6.790 -2.012
CH3CH(NH2)CH3 2-Propanamine 5.778 7.769 -1.991
CHOCHCHCH3 2-Butenal 6.509 8.500 -1.991
C4H4O Furan 5.241 7.230 -1.989
C4H4O Furan 5.241 7.230 -1.988
Si2H6 disilane 7.451 9.410 -1.958
Si2H6 disilane 7.451 9.410 -1.958
CH3SCH3 Dimethyl sulfide 5.600 7.550 -1.950
CH3SCH3 Dimethyl sulfide 5.601 7.550 -1.949
CH2ClCH2OH 2-Chloroethanol 4.939 6.880 -1.941
NH2CH2CH2CH3 1-Propanamine 5.760 7.700 -1.940
C5H12 Pentane 7.944 9.879 -1.935
C3H4N2 1H-Pyrazole 5.326 7.230 -1.904
CH3CH2SH ethanethiol 5.487 7.380 -1.892
CH3CH2SH ethanethiol 5.487 7.380 -1.892
C3F8 perfluoropropane 4.636 6.525 -1.889
CH3CH2SH ethanethiol 5.499 7.380 -1.881
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.001 7.880 -1.879
C4H10O Methyl propyl ether 6.982 8.860 -1.878
AsH3 Arsine 3.592 5.468 -1.876
C4H5N (E)-2-Butenenitrile 6.328 8.201 -1.872
CH3CCH propyne 3.680 5.550 -1.870
CH3CCH propyne 3.680 5.550 -1.870
C2H4S Thiirane 5.062 6.910 -1.847
C2H4S Thiirane 5.062 6.910 -1.847
C5H8O Cyclopentanone 7.413 9.250 -1.837
CH2CHCHO Acrolein 4.544 6.379 -1.835
CH2CHCH2CH3 1-Butene 6.002 7.830 -1.828
C5H10 Cyclopentane 7.349 9.170 -1.821
C5H10 Cyclopentane 7.349 9.170 -1.821
C4H4S Thiophene 7.194 9.010 -1.816
C3H4N2 1H-Imidazole 5.277 7.090 -1.813
C3H4N2 1H-Imidazole 5.277 7.090 -1.813
C3H8O3 1,2,3-Propanetriol 6.067 7.860 -1.793
CHOCH2CH2CH3 Butanal 6.393 8.180 -1.787
CH3CHCHCH3 2-Butene, (E)- 6.099 7.880 -1.781
C4H10O 2-Butanol, (.+/-.)- 6.789 8.570 -1.780
C5H9N Propanenitrile, 2,2-dimethyl- 7.843 9.591 -1.747
CH2CHCHO Acrolein 4.651 6.379 -1.728
CF3Cl Methane, chlorotrifluoro- 2.931 4.650 -1.719
CF3Cl Methane, chlorotrifluoro- 2.932 4.650 -1.718
C4H10O 1-Butanol 6.852 8.570 -1.718
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.338 8.049 -1.711
Cl Chlorine atom 0.491 2.180 -1.689
Cl Chlorine atom 0.491 2.180 -1.689
C4H10O Ethoxy ethane 7.042 8.730 -1.688
C4H10O Ethoxy ethane 7.043 8.730 -1.686
NO2 Nitrogen dioxide 1.229 2.910 -1.681
NO2 Nitrogen dioxide 1.229 2.910 -1.681
CH3CH(CH3)CH3 Isobutane 6.366 8.009 -1.643
CH3CH(CH3)CH3 Isobutane 6.366 8.009 -1.643
C2H5SC2H5 Diethyl sulfide 8.909 10.549 -1.640
NO2 Nitrogen dioxide 1.273 2.910 -1.638
CH3CH2NH2 Ethylamine 4.235 5.870 -1.634
CH3CH2COOH Propanoic Acid 5.334 6.960 -1.626
CH3CH2CH2CH3 Butane 6.398 8.020 -1.622
CH3CH2CH2CH3 Butane 6.398 8.020 -1.622
P Phosphorus atom 2.009 3.630 -1.621
C3H7NO dimethylformamide 6.195 7.809 -1.614
C4H4O2 2-Oxetanone, 4-methylene- 6.417 8.000 -1.583
CH2CHCH3 Propene 4.416 5.990 -1.574
CH2CHCH3 Propene 4.416 5.990 -1.574
CH3Cl Methyl chloride 2.851 4.416 -1.565
CH3Cl Methyl chloride 2.851 4.416 -1.565
CH3SOCH3 Dimethyl sulfoxide 6.405 7.969 -1.565
CH3Cl Methyl chloride 2.851 4.416 -1.565
C4H8O2 Ethyl acetate 7.067 8.620 -1.553
H2S Hydrogen sulfide 2.093 3.631 -1.537
H2S Hydrogen sulfide 2.093 3.631 -1.537
H2S Hydrogen sulfide 2.093 3.631 -1.537
C2H6O2 1,2-Ethanediol 4.182 5.710 -1.528
C4H8O2 1,4-Dioxane 6.903 8.430 -1.528
C2H2 Acetylene 1.960 3.487 -1.527
C2H2 Acetylene 1.960 3.487 -1.527
O3 Ozone 1.569 3.079 -1.511
O3 Ozone 1.569 3.079 -1.511
GeF4 Germanium tetrafluoride 2.547 4.050 -1.502
GeF4 Germanium tetrafluoride 2.547 4.050 -1.502
HCl Hydrogen chloride 1.017 2.515 -1.498
HCl Hydrogen chloride 1.017 2.515 -1.498
HCl Hydrogen chloride 1.017 2.515 -1.497
C2N2 Cyanogen 3.528 5.015 -1.487
C2N2 Cyanogen 3.528 5.015 -1.487
CH3CH2CHO Propanal 4.863 6.350 -1.487
CH3CH2CHO Propanal 4.865 6.350 -1.485
C2F6 hexafluoroethane 3.193 4.668 -1.475
PF3 Phosphorus trifluoride 2.941 4.414 -1.473
CF3CHF2 pentafluoroethane 3.173 4.623 -1.451
C3H7ONO Propyl nitrite 7.050 8.500 -1.450
CH2CCH2 allene 4.241 5.690 -1.449
CH2CCH2 allene 4.242 5.690 -1.448
N2H4 Hydrazine 2.012 3.460 -1.448
N2H4 Hydrazine 2.012 3.460 -1.448
C2H5CN ethyl cyanide 4.802 6.240 -1.438
SiH4 Silane 3.343 4.777 -1.434
SiH4 Silane 3.343 4.777 -1.434
SiH4 Silane 3.343 4.777 -1.434
Ar Argon atom 0.237 1.664 -1.428
C2H4 Ethylene 2.783 4.188 -1.405
C2H4 Ethylene 2.783 4.188 -1.405
C2H4 Ethylene 2.783 4.188 -1.405
CH3CHOHCH3 Isopropyl alcohol 5.281 6.670 -1.388
CH3COCH3 Acetone 4.885 6.270 -1.385
CH3COCH3 Acetone 4.885 6.270 -1.385
C3H7OH 1-Propanol 5.293 6.670 -1.377
As4 Arsenic tetramer 15.926 17.293 -1.367
CH3CONH2 Acetamide 4.322 5.670 -1.347
CH3COOCH3 methyl acetate 5.466 6.811 -1.345
HCOOC2H5 Ethyl formate 5.538 6.880 -1.343
CH2CO Ketene 3.063 4.400 -1.336
CH2CO Ketene 3.065 4.400 -1.335
C3H6 Cyclopropane 4.307 5.640 -1.333
C3H6 Cyclopropane 4.307 5.640 -1.333
CH3CH2OH Ethanol 3.787 5.112 -1.325
CH3CH2OH Ethanol 3.787 5.112 -1.325
C3H6O3 1,3,5-Trioxane 5.695 7.020 -1.324
C3H6O3 1,3,5-Trioxane 5.695 7.020 -1.324
CH3OCH3 Dimethyl ether 3.838 5.160 -1.322
C2H6O2S Dimethyl sulfone 7.080 8.401 -1.321
C2H6O2S Dimethyl sulfone 7.080 8.401 -1.321
CH3OCH3 Dimethyl ether 3.840 5.160 -1.320
C3F6 hexafluoropropene 4.522 5.838 -1.316
CH3SH Methanethiol 3.874 5.186 -1.313
CH3SH Methanethiol 3.874 5.186 -1.313
CH3SH Methanethiol 3.874 5.186 -1.313
CH3COOH Acetic acid 3.846 5.149 -1.303
SeF6 Selenium hexafluoride 4.050 5.320 -1.270
CH3CF3 Ethane, 1,1,1-trifluoro- 3.184 4.400 -1.216
C6F6 hexafluorobenzene 8.367 9.580 -1.213
CHONH2 formamide 2.873 4.080 -1.206
CHONH2 formamide 2.873 4.080 -1.206
NO Nitric oxide 0.514 1.698 -1.184
NO Nitric oxide 0.514 1.698 -1.184
NO Nitric oxide 0.514 1.698 -1.184
OCS Carbonyl sulfide 3.907 5.090 -1.184
OCS Carbonyl sulfide 3.907 5.090 -1.183
GeH4 Germane 3.598 4.770 -1.172
GeH4 Germane 3.598 4.770 -1.172
N(CH3)3 Trimethylamine 5.912 7.076 -1.164
PH3 Phosphine 3.092 4.237 -1.145
PH3 Phosphine 3.093 4.237 -1.144
PH3 Phosphine 3.093 4.237 -1.144
CH3NHCH3 Dimethylamine 4.306 5.447 -1.142
CH3OCHO methyl formate 3.920 5.050 -1.131
CH3NO2 Methane, nitro- 3.704 4.800 -1.096
CH3NO2 Methane, nitro- 3.704 4.800 -1.096
NH3 Ammonia 1.015 2.103 -1.087
NH3 Ammonia 1.015 2.103 -1.087
CH3NH2 methyl amine 2.666 3.754 -1.087
CH3NH2 methyl amine 2.666 3.754 -1.087
CH3NH2 methyl amine 2.666 3.754 -1.087
NH3 Ammonia 1.016 2.103 -1.087
C2H4O Ethylene oxide 3.357 4.431 -1.074
C2H4O Ethylene oxide 3.358 4.431 -1.073
CF4 Carbon tetrafluoride 1.759 2.824 -1.066
C3H8 Propane 4.863 5.921 -1.059
C3H8 Propane 4.863 5.921 -1.059
C3H8 Propane 4.863 5.921 -1.059
CHF3 Methane, trifluoro- 1.743 2.801 -1.057
CHF3 Methane, trifluoro- 1.744 2.801 -1.056
C3H2N2 Malononitrile 4.734 5.790 -1.055
CH3CN Acetonitrile 3.244 4.280 -1.035
CH3CN Acetonitrile 3.244 4.280 -1.035
CH2F2 Methane, difluoro- 1.746 2.761 -1.015
CH2F2 Methane, difluoro- 1.747 2.761 -1.013
MgO magnesium oxide 0.742 1.750 -1.008
B2H6 Diborane 4.111 5.115 -1.004
B2H6 Diborane 4.111 5.115 -1.004
SiF4 Silicon tetrafluoride 2.333 3.319 -0.987
NF3 Nitrogen trifluoride 1.825 2.810 -0.984
NF3 Nitrogen trifluoride 1.825 2.810 -0.984
CH3OH Methyl alcohol 2.228 3.210 -0.982
CH3OH Methyl alcohol 2.229 3.210 -0.981
HCOOH Formic acid 2.351 3.319 -0.968
HCOOH Formic acid 2.351 3.319 -0.968
HCOOH Formic acid 2.351 3.319 -0.968
C5H8 Spiropentane 7.087 8.049 -0.963
H2CO Formaldehyde 1.810 2.770 -0.960
H2CO Formaldehyde 1.810 2.770 -0.959
H2CO Formaldehyde 1.810 2.770 -0.959
H2CO Formaldehyde 1.811 2.770 -0.959
HCN Hydrogen cyanide 1.644 2.593 -0.949
HCN Hydrogen cyanide 1.644 2.593 -0.949
HCN Hydrogen cyanide 1.645 2.593 -0.949
BF3 Borane, trifluoro- 1.474 2.420 -0.946
HCOOH Formic acid 2.394 3.319 -0.925
C5H12 Butane, 2-methyl- 7.870 8.770 -0.900
N2O4 Dinitrogen tetroxide 5.596 6.495 -0.899
CH3CHO Acetaldehyde 3.387 4.278 -0.891
CH3CHO Acetaldehyde 3.387 4.278 -0.891
C2H6 Ethane 3.339 4.226 -0.888
C2H6 Ethane 3.339 4.226 -0.887
C2H6 Ethane 3.339 4.226 -0.887
H2O Water 0.647 1.501 -0.854
H2O Water 0.648 1.501 -0.853
N2O Nitrous oxide 2.227 2.998 -0.771
N2O Nitrous oxide 2.227 2.998 -0.771
N2O Nitrous oxide 2.228 2.998 -0.770
CH3F Methyl fluoride 1.772 2.540 -0.768
CH3F Methyl fluoride 1.773 2.540 -0.767
CH3F Methyl fluoride 1.774 2.540 -0.766
Be Beryllium atom 4.889 5.600 -0.711
Be Beryllium atom 4.889 5.600 -0.711
N Nitrogen atom 0.402 1.100 -0.698
C Carbon atom 1.065 1.760 -0.695
C Carbon atom 1.065 1.760 -0.695
SO2 Sulfur dioxide 3.205 3.882 -0.678
SO2 Sulfur dioxide 3.210 3.882 -0.672
F2 Fluorine diatomic 0.500 1.160 -0.660
F2 Fluorine diatomic 0.500 1.160 -0.660
CH4 Methane 1.797 2.448 -0.651
CH4 Methane 1.797 2.448 -0.651
CH4 Methane 1.797 2.448 -0.651
O Oxygen atom 0.243 0.802 -0.559
PF5 Phosphorus pentafluoride 3.108 3.650 -0.542
PF5 Phosphorus pentafluoride 3.108 3.650 -0.542
HF Hydrogen fluoride 0.280 0.800 -0.521
HF Hydrogen fluoride 0.280 0.800 -0.521
HF Hydrogen fluoride 0.280 0.800 -0.520
CO2 Carbon dioxide 1.990 2.507 -0.517
CO2 Carbon dioxide 1.990 2.507 -0.517
CO2 Carbon dioxide 1.990 2.507 -0.517
N2 Nitrogen diatomic 1.198 1.710 -0.512
N2 Nitrogen diatomic 1.198 1.710 -0.512
N2 Nitrogen diatomic 1.198 1.710 -0.512
N2 Nitrogen diatomic 1.198 1.710 -0.512
CO Carbon monoxide 1.450 1.953 -0.503
CO Carbon monoxide 1.450 1.953 -0.503
F Fluorine atom 0.093 0.557 -0.464
F Fluorine atom 0.093 0.557 -0.464
N Nitrogen atom 0.642 1.100 -0.458
CO Carbon monoxide 1.496 1.953 -0.457
F2SO Thionyl Fluoride 3.501 3.927 -0.426
CaO Calcium monoxide 2.469 2.841 -0.372
Ne Neon atom 0.035 0.381 -0.346
Ne Neon atom 0.035 0.381 -0.346
SF6 Sulfur Hexafluoride 4.243 4.490 -0.247
SF6 Sulfur Hexafluoride 4.243 4.490 -0.247
P4 Phosphorus tetramer 13.741 13.589 0.153
SO3 Sulfur trioxide 4.678 4.297 0.380
SO3 Sulfur trioxide 4.678 4.297 0.380
C10H8 Azulene 15.966 15.520 0.446
Li Lithium atom 25.069 24.330 0.739
Li Lithium atom 25.069 24.330 0.739
Na Sodium atom 32.442 24.110 8.333