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

Comparison of polarizabilities for MP2/6-31+G**

species name calculated experimental difference
C4H8O2 Butanoic acid 7.920    
CaO Calcium monoxide -10.673 2.841 -13.513
N2 Nitrogen diatomic -3.050 1.710 -4.760
NaLi lithium sodium 35.344 39.999 -4.655
SiH3Cl chlorosilane 4.739 9.113 -4.374
SiH3Cl chlorosilane 4.743 9.113 -4.371
CH3CHClCH2CH3 Butane, 2-chloro- 8.594 12.499 -3.905
ClF3 Chlorine trifluoride 3.815 7.483 -3.669
ClF3 Chlorine trifluoride 4.229 7.483 -3.255
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.569 11.301 -2.732
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.308 17.886 -2.578
C5H12O 1-Pentanol 9.272 11.581 -2.309
PBr3 Phosphorus tribromide 12.120 14.380 -2.260
PCl3 Phosphorus trichloride 8.379 10.634 -2.255
BeH2 beryllium dihydride 2.235 4.340 -2.105
BeH2 beryllium dihydride 2.235 4.340 -2.105
BCl3 Borane, trichloro- 6.665 8.700 -2.035
BCl3 Borane, trichloro- 6.665 8.700 -2.034
SiCl4 Silane, tetrachloro- 9.246 11.269 -2.023
GeCl4 Germanium Tetrachloride 10.478 12.490 -2.013
(CH3)3CC(CH3)3 tetramethylbutane 13.600 15.610 -2.010
AsCl3 Arsenous trichloride 9.432 11.370 -1.939
C10H22 Decane 17.187 19.100 -1.912
C9H20 Nonane 15.474 17.370 -1.897
Si2H6 disilane 7.568 9.410 -1.842
Si2H6 disilane 7.568 9.410 -1.842
HCCCl Chloroacetylene 4.299 6.070 -1.770
Cl2CS Thiophosgene 7.827 9.573 -1.745
CH2Cl2 Methylene chloride 4.949 6.659 -1.711
CH2Cl2 Methylene chloride 4.949 6.659 -1.710
C5H11Cl Pentane, 1-chloro- 10.292 12.000 -1.708
CH2Br2 dibromomethane 7.082 8.680 -1.598
P Phosphorus atom 2.062 3.630 -1.568
CCl3CHO trichloroacetaldehyde 8.956 10.500 -1.544
CH3CHBrCH3 i-propyl bromide 8.084 9.600 -1.516
Cl2 Chlorine diatomic 3.094 4.610 -1.516
Cl2 Chlorine diatomic 3.094 4.610 -1.516
CSe2 Carbon diselenide 9.755 11.269 -1.515
CH3CCl3 Ethane, 1,1,1-trichloro- 8.618 10.120 -1.501
C6H15N triethylamine 11.883 13.380 -1.497
CCl4 Carbon tetrachloride 8.507 10.002 -1.496
CCl4 Carbon tetrachloride 8.507 10.002 -1.496
CS2 Carbon disulfide 7.260 8.749 -1.489
CS2 Carbon disulfide 7.260 8.749 -1.488
C16H10 Pyrene 28.232 29.720 -1.488
CH3CH2Cl Ethyl chloride 5.132 6.590 -1.458
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.573 8.030 -1.457
C5H12 Propane, 2,2-dimethyl- 8.807 10.240 -1.433
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.722 8.150 -1.428
CHClCCl2 Trichloroethylene 8.323 9.751 -1.427
CH2CHCHCH2 1,3-Butadiene 7.460 8.881 -1.421
CHCl3 Chloroform 6.730 8.129 -1.399
CHCl3 Chloroform 6.731 8.129 -1.399
H2Se Hydrogen selenide 3.381 4.770 -1.389
H2Se Hydrogen selenide 3.381 4.770 -1.389
AsH3 Arsine 4.092 5.468 -1.376
C2H3Cl Ethene, chloro- 5.051 6.410 -1.360
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.649 8.000 -1.351
SiH4 Silane 3.430 4.777 -1.347
SiH4 Silane 3.430 4.777 -1.347
SiH4 Silane 3.430 4.777 -1.347
C6H12 Cyclohexane 9.670 11.000 -1.330
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.080 8.401 -1.321
CH3SCH3 Dimethyl sulfide 6.232 7.550 -1.318
CH3SCH3 Dimethyl sulfide 6.232 7.550 -1.318
CH3CHCl2 Ethane, 1,1-dichloro- 6.843 8.161 -1.317
CFCl3 Trichloromonofluoromethane 6.944 8.249 -1.306
C5H12O Propane, 1-ethoxy- 9.382 10.680 -1.298
NO2 Nitrogen dioxide 1.617 2.910 -1.293
NO2 Nitrogen dioxide 1.617 2.910 -1.293
NO2 Nitrogen dioxide 1.625 2.910 -1.286
BBr3 Boron tribromide 10.067 11.351 -1.284
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.218 6.499 -1.281
C6H14 Hexane 10.356 11.630 -1.274
CH3Br methyl bromide 4.347 5.610 -1.263
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.249 6.499 -1.250
C5H10 2-Pentene, (E)- 8.596 9.839 -1.243
C2H4S Thiirane 5.677 6.910 -1.233
C2H4S Thiirane 5.677 6.910 -1.233
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.783 8.000 -1.218
C5H12 Pentane 8.662 9.879 -1.217
CCl2O Phosgene 5.576 6.790 -1.214
CH3CH2SH ethanethiol 6.170 7.380 -1.209
CH3CH2SH ethanethiol 6.170 7.380 -1.209
CH3CH2CH2CN Butanenitrile 7.192 8.400 -1.208
C4H10O Methyl propyl ether 7.655 8.860 -1.205
CH2CCl2 Ethene, 1,1-dichloro- 6.630 7.830 -1.200
BrCN Cyanogen bromide 4.628 5.824 -1.195
C6H12 hex-1-ene 10.465 11.650 -1.186
C3H7OC3H7 di-n-propyl ether 11.049 12.219 -1.170
C6H10 1-Hexyne 9.736 10.900 -1.164
Cl Chlorine atom 1.019 2.180 -1.161
Cl Chlorine atom 1.019 2.180 -1.161
C5H10O 3-Pentanone 8.792 9.930 -1.138
C5H10O 3-Pentanone 8.792 9.930 -1.138
CH3CCCH3 2-Butyne 6.348 7.480 -1.132
C5H10 Cyclopentane 8.039 9.170 -1.131
C5H10 Cyclopentane 8.039 9.170 -1.131
CH3CH2SH ethanethiol 6.257 7.380 -1.123
CH2ClCH2OH 2-Chloroethanol 5.765 6.880 -1.115
CH3Cl Methyl chloride 3.301 4.416 -1.115
CH3Cl Methyl chloride 3.301 4.416 -1.115
CHCCH2CH3 1-Butyne 6.295 7.410 -1.115
CH3Cl Methyl chloride 3.302 4.416 -1.114
CH3CH(NH2)CH3 2-Propanamine 6.662 7.769 -1.107
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.772 9.879 -1.107
H2S Hydrogen sulfide 2.524 3.631 -1.107
H2S Hydrogen sulfide 2.524 3.631 -1.107
H2S Hydrogen sulfide 2.524 3.631 -1.106
O3 Ozone 1.989 3.079 -1.090
O3 Ozone 1.989 3.079 -1.090
NH2CH2CH2CH3 1-Propanamine 6.616 7.700 -1.084
CH3CH2CH2Br n-propyl bromide 8.014 9.070 -1.056
CH3CCH propyne 4.498 5.550 -1.052
CH3CCH propyne 4.498 5.550 -1.052
CH3CH2CH2CH3 Butane 6.974 8.020 -1.046
CH3CH2CH2CH3 Butane 6.977 8.020 -1.043
C2H5Br Ethyl bromide 6.248 7.280 -1.032
C4H10O Ethoxy ethane 7.717 8.730 -1.012
C4H10O Ethoxy ethane 7.719 8.730 -1.011
HCl Hydrogen chloride 1.509 2.515 -1.006
HCl Hydrogen chloride 1.509 2.515 -1.006
HCl Hydrogen chloride 1.509 2.515 -1.006
C4H10O 1-Butanol 7.586 8.570 -0.983
CF2Cl2 difluorodichloromethane 5.392 6.370 -0.979
CF2Cl2 difluorodichloromethane 5.392 6.370 -0.978
C2H6O2S Dimethyl sulfone 7.424 8.401 -0.976
C2H6O2S Dimethyl sulfone 7.424 8.401 -0.976
CH3CH(CH3)CH3 Isobutane 7.037 8.009 -0.973
CH3CH(CH3)CH3 Isobutane 7.037 8.009 -0.973
CH3CH2NH2 Ethylamine 4.900 5.870 -0.969
CHOCH2CH2CH3 Butanal 7.222 8.180 -0.958
C5H8O Cyclopentanone 8.323 9.250 -0.927
Ar Argon atom 0.742 1.664 -0.923
PH3 Phosphine 3.317 4.237 -0.919
PH3 Phosphine 3.318 4.237 -0.919
PH3 Phosphine 3.318 4.237 -0.919
C4H10O 2-Butanol, (.+/-.)- 7.655 8.570 -0.915
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.984 7.880 -0.897
CH3CHCHCH3 2-Butene, (E)- 7.001 7.880 -0.879
PF3 Phosphorus trifluoride 3.538 4.414 -0.876
CH3OCH3 Dimethyl ether 4.293 5.160 -0.867
CH3OCH3 Dimethyl ether 4.295 5.160 -0.865
C2H6O2 1,2-Ethanediol 4.864 5.710 -0.846
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.210 8.049 -0.840
CH3CH2OH Ethanol 4.276 5.112 -0.837
CH3CH2OH Ethanol 4.276 5.112 -0.837
P4 Phosphorus tetramer 12.771 13.589 -0.818
B2H6 Diborane 4.302 5.115 -0.814
B2H6 Diborane 4.302 5.115 -0.814
CH3SH Methanethiol 4.382 5.186 -0.805
CH3SH Methanethiol 4.382 5.186 -0.805
CH3SH Methanethiol 4.382 5.186 -0.805
CH2CHCH2CH3 1-Butene 7.033 7.830 -0.797
C2H2 Acetylene 2.692 3.487 -0.794
C2H2 Acetylene 2.693 3.487 -0.794
CH2CHCHO Acrolein 5.587 6.379 -0.792
CH3CH2COOH Propanoic Acid 6.168 6.960 -0.792
C3H6 Cyclopropane 4.849 5.640 -0.791
C3H6 Cyclopropane 4.849 5.640 -0.791
CH3SOCH3 Dimethyl sulfoxide 7.181 7.969 -0.788
CH3CH2CHO Propanal 5.562 6.350 -0.788
CH3CH2CHO Propanal 5.563 6.350 -0.787
C2H5SC2H5 Diethyl sulfide 9.763 10.549 -0.786
CHOCHCHCH3 2-Butenal 7.715 8.500 -0.785
C4H2 Diacetylene 6.029 6.811 -0.782
C4H2 Diacetylene 6.029 6.811 -0.782
C2H5CN ethyl cyanide 5.477 6.240 -0.763
C3H7OH 1-Propanol 5.923 6.670 -0.747
C2N2 Cyanogen 4.276 5.015 -0.739
C2N2 Cyanogen 4.276 5.015 -0.739
CF3Cl Methane, chlorotrifluoro- 3.913 4.650 -0.737
CF3Cl Methane, chlorotrifluoro- 3.914 4.650 -0.736
C4H8O2 Ethyl acetate 7.894 8.620 -0.726
C4H8O2 1,4-Dioxane 7.705 8.430 -0.726
As4 Arsenic tetramer 16.572 17.293 -0.721
CH2CHCH3 Propene 5.270 5.990 -0.719
CH2CHCH3 Propene 5.270 5.990 -0.719
C2H4 Ethylene 3.480 4.188 -0.708
C2H4 Ethylene 3.480 4.188 -0.708
C2H4 Ethylene 3.480 4.188 -0.708
C3H8O3 1,2,3-Propanetriol 7.162 7.860 -0.698
C4H5N (E)-2-Butenenitrile 7.505 8.201 -0.696
OCS Carbonyl sulfide 4.408 5.090 -0.682
C2H4O Ethylene oxide 3.749 4.431 -0.681
OCS Carbonyl sulfide 4.410 5.090 -0.681
C2H4O Ethylene oxide 3.751 4.431 -0.680
N2H4 Hydrazine 2.799 3.460 -0.662
N2H4 Hydrazine 2.799 3.460 -0.662
CH3CHOHCH3 Isopropyl alcohol 6.020 6.670 -0.650
CH3COCH3 Acetone 5.630 6.270 -0.640
C5H9N Propanenitrile, 2,2-dimethyl- 8.951 9.591 -0.639
H Hydrogen atom 0.038 0.667 -0.629
H Hydrogen atom 0.038 0.667 -0.629
HCOOC2H5 Ethyl formate 6.253 6.880 -0.627
C3H8 Propane 5.298 5.921 -0.624
C3H8 Propane 5.298 5.921 -0.624
C3H8 Propane 5.298 5.921 -0.623
C2H6 Ethane 3.607 4.226 -0.619
C2H6 Ethane 3.607 4.226 -0.619
C2H6 Ethane 3.607 4.226 -0.619
CH3OH Methyl alcohol 2.598 3.210 -0.611
CH3OH Methyl alcohol 2.599 3.210 -0.611
GeH4 Germane 4.165 4.770 -0.605
GeH4 Germane 4.165 4.770 -0.605
C5H5N Pyridine 8.892 9.493 -0.602
C3H7ONO Propyl nitrite 7.905 8.500 -0.594
CH2CHCHO Acrolein 5.787 6.379 -0.593
C4H4O Furan 6.638 7.230 -0.592
C4H4O Furan 6.639 7.230 -0.591
CH3COOCH3 methyl acetate 6.236 6.811 -0.575
CH3COOH Acetic acid 4.579 5.149 -0.570
NO Nitric oxide 1.129 1.698 -0.569
NO Nitric oxide 1.129 1.698 -0.569
NO Nitric oxide 1.129 1.698 -0.569
CH3NH2 methyl amine 3.186 3.754 -0.567
CH3NH2 methyl amine 3.186 3.754 -0.567
CH3NH2 methyl amine 3.186 3.754 -0.567
C6H5F Fluorobenzene 9.634 10.200 -0.566
H2CO Formaldehyde 2.203 2.770 -0.566
H2CO Formaldehyde 2.203 2.770 -0.566
H2CO Formaldehyde 2.203 2.770 -0.566
H2CO Formaldehyde 2.204 2.770 -0.566
CH2CO Ketene 3.838 4.400 -0.562
CH2CO Ketene 3.840 4.400 -0.559
NH3 Ammonia 1.552 2.103 -0.551
NH3 Ammonia 1.552 2.103 -0.551
NH3 Ammonia 1.553 2.103 -0.550
C Carbon atom 1.216 1.760 -0.544
C Carbon atom 1.216 1.760 -0.544
CH3NHCH3 Dimethylamine 4.914 5.447 -0.533
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
HCN Hydrogen cyanide 2.066 2.593 -0.527
HCN Hydrogen cyanide 2.066 2.593 -0.527
HCN Hydrogen cyanide 2.066 2.593 -0.527
CH2F2 Methane, difluoro- 2.241 2.761 -0.519
CH2F2 Methane, difluoro- 2.242 2.761 -0.518
GeF4 Germanium tetrafluoride 3.536 4.050 -0.514
GeF4 Germanium tetrafluoride 3.536 4.050 -0.514
CH4 Methane 1.941 2.448 -0.507
CH4 Methane 1.941 2.448 -0.507
CH4 Methane 1.941 2.448 -0.507
CH3CN Acetonitrile 3.779 4.280 -0.500
CH3CN Acetonitrile 3.779 4.280 -0.500
H2O Water 1.004 1.501 -0.497
H2O Water 1.004 1.501 -0.497
CH3OCHO methyl formate 4.556 5.050 -0.494
C6H4Cl2 1,3-dichlorobenzene 13.239 13.729 -0.490
O2 Oxygen diatomic 1.074 1.562 -0.488
C4H4O2 2-Oxetanone, 4-methylene- 7.527 8.000 -0.473
C3H4N2 1H-Pyrazole 6.764 7.230 -0.466
CH2CCH2 allene 5.225 5.690 -0.465
CH2CCH2 allene 5.225 5.690 -0.465
CH3F Methyl fluoride 2.081 2.540 -0.459
CH3F Methyl fluoride 2.081 2.540 -0.459
CH3F Methyl fluoride 2.081 2.540 -0.458
C4H5N Pyrrole 7.509 7.940 -0.431
C4H5N Pyrrole 7.509 7.940 -0.431
N Nitrogen atom 0.672 1.100 -0.428
H2 Hydrogen diatomic 0.361 0.787 -0.427
H2 Hydrogen diatomic 0.361 0.787 -0.427
SeF6 Selenium hexafluoride 4.894 5.320 -0.426
CH3CF3 Ethane, 1,1,1-trifluoro- 3.981 4.400 -0.419
C3H6O3 1,3,5-Trioxane 6.602 7.020 -0.418
C3H6O3 1,3,5-Trioxane 6.602 7.020 -0.418
CHONH2 formamide 3.670 4.080 -0.409
CHONH2 formamide 3.674 4.080 -0.405
C3H4N2 1H-Imidazole 6.703 7.090 -0.387
C3H4N2 1H-Imidazole 6.703 7.090 -0.387
CH3CONH2 Acetamide 5.285 5.670 -0.385
CHF3 Methane, trifluoro- 2.420 2.801 -0.380
CHF3 Methane, trifluoro- 2.421 2.801 -0.380
CH3NO2 Methane, nitro- 4.423 4.800 -0.377
CH3NO2 Methane, nitro- 4.423 4.800 -0.376
BF3 Borane, trifluoro- 2.050 2.420 -0.370
N Nitrogen atom 0.735 1.100 -0.365
CF3CHF2 pentafluoroethane 4.274 4.623 -0.349
HCOOH Formic acid 2.971 3.319 -0.348
HCOOH Formic acid 2.971 3.319 -0.348
HCOOH Formic acid 2.972 3.319 -0.348
SiF4 Silicon tetrafluoride 2.976 3.319 -0.343
O Oxygen atom 0.460 0.802 -0.342
NF3 Nitrogen trifluoride 2.479 2.810 -0.330
NF3 Nitrogen trifluoride 2.480 2.810 -0.330
C6H6 Benzene 9.637 9.959 -0.322
C6H6 Benzene 9.638 9.959 -0.321
N(CH3)3 Trimethylamine 6.757 7.076 -0.319
N2O Nitrous oxide 2.686 2.998 -0.312
N2O Nitrous oxide 2.686 2.998 -0.312
N2O Nitrous oxide 2.688 2.998 -0.310
CH3CHO Acetaldehyde 3.982 4.278 -0.296
CH3CHO Acetaldehyde 3.983 4.278 -0.295
HCOOH Formic acid 3.029 3.319 -0.291
CF4 Carbon tetrafluoride 2.555 2.824 -0.270
SO2 Sulfur dioxide 3.634 3.882 -0.249
SO2 Sulfur dioxide 3.634 3.882 -0.248
C4H4S Thiophene 8.762 9.010 -0.248
CO Carbon monoxide 1.707 1.953 -0.246
HF Hydrogen fluoride 0.558 0.800 -0.242
HF Hydrogen fluoride 0.558 0.800 -0.242
HF Hydrogen fluoride 0.558 0.800 -0.242
SF6 Sulfur Hexafluoride 4.249 4.490 -0.241
SF6 Sulfur Hexafluoride 4.249 4.490 -0.241
C2F6 hexafluoroethane 4.437 4.668 -0.230
F Fluorine atom 0.330 0.557 -0.227
F Fluorine atom 0.330 0.557 -0.227
F2 Fluorine diatomic 0.952 1.160 -0.208
F2 Fluorine diatomic 0.952 1.160 -0.208
N2 Nitrogen diatomic 1.515 1.710 -0.195
N2 Nitrogen diatomic 1.515 1.710 -0.195
N2 Nitrogen diatomic 1.515 1.710 -0.195
N2 Nitrogen diatomic 1.515 1.710 -0.195
CO Carbon monoxide 1.768 1.953 -0.185
CO Carbon monoxide 1.768 1.953 -0.185
CO2 Carbon dioxide 2.344 2.507 -0.164
CO2 Carbon dioxide 2.344 2.507 -0.164
CO2 Carbon dioxide 2.344 2.507 -0.164
F2SO Thionyl Fluoride 3.771 3.927 -0.155
He Helium atom 0.057 0.208 -0.152
H2+ Hydrogen cation 0.324 0.469 -0.145
C3H2N2 Malononitrile 5.646 5.790 -0.144
Ne Neon atom 0.259 0.381 -0.122
Ne Neon atom 0.259 0.381 -0.122
PF5 Phosphorus pentafluoride 3.548 3.650 -0.102
PF5 Phosphorus pentafluoride 3.548 3.650 -0.102
C5H12 Butane, 2-methyl- 8.670 8.770 -0.100
SO3 Sulfur trioxide 4.201 4.297 -0.097
SO3 Sulfur trioxide 4.201 4.297 -0.097
C5H8 Spiropentane 8.055 8.049 0.006
N2O4 Dinitrogen tetroxide 6.514 6.495 0.019
C3F6 hexafluoropropene 5.906 5.838 0.067
Be Beryllium atom 5.995 5.600 0.395
Be Beryllium atom 5.995 5.600 0.395
MgO magnesium oxide 3.282 1.750 1.532
Li Lithium atom 26.967 24.330 2.637
Li Lithium atom 26.967 24.330 2.637
C10H8 Azulene 18.946 15.520 3.426
Na Sodium atom 35.302 24.110 11.192