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

Comparison of polarizabilities for M06-2X/6-311+G(3df,2p)

species name calculated experimental difference
C4H8O2 Butanoic acid 8.368    
K Potassium atom 30.226 43.400 -13.174
NaLi lithium sodium 30.738 39.999 -9.261
ClF3 Chlorine trifluoride 3.744 7.483 -3.740
SiH3Cl chlorosilane 6.023 9.113 -3.091
ClF3 Chlorine trifluoride 4.409 7.483 -3.075
CH2ClCH2CH3 Propane, 1-chloro- 7.838 10.000 -2.162
BeH2 beryllium dihydride 2.887 4.340 -1.454
TiCl4 Titanium tetrachloride 13.579 15.001 -1.421
CH2CHCHCH2 1,3-Butadiene 7.547 8.881 -1.334
(CH3)3CC(CH3)3 tetramethylbutane 14.371 15.610 -1.239
N2O4 Dinitrogen tetroxide 5.664 6.495 -0.831
C2H6O2S Dimethyl sulfone 7.578 8.401 -0.823
C5H12 Propane, 2,2-dimethyl- 9.423 10.240 -0.816
C2H6O2S Dimethyl sulfone 7.590 8.401 -0.811
CH2CHCHCH2 1,3-Butadiene 8.076 8.881 -0.805
C6H12 Cyclohexane 10.199 11.000 -0.801
PF3 Phosphorus trifluoride 3.628 4.414 -0.787
PBr3 Phosphorus tribromide 13.633 14.380 -0.747
C6H15N triethylamine 12.650 13.380 -0.730
C6H12 Cyclohexane 10.280 11.000 -0.720
HCCCl Chloroacetylene 5.352 6.070 -0.718
CS2 Carbon disulfide 8.035 8.749 -0.714
CSe2 Carbon diselenide 10.569 11.269 -0.700
CH3CHBrCH3 i-propyl bromide 8.943 9.600 -0.657
C2H3Br vinyl bromide 6.935 7.590 -0.655
BCl3 Borane, trichloro- 8.088 8.700 -0.612
C6H10O cyclohexanone 10.451 11.061 -0.610
C9H20 Nonane 16.764 17.370 -0.606
PCl3 Phosphorus trichloride 10.030 10.634 -0.604
C5H10 Cyclopentane 8.571 9.170 -0.598
CH3CH2CH2CN Butanenitrile 7.808 8.400 -0.592
CH3CH(NH2)CH3 2-Propanamine 7.198 7.769 -0.571
C2H4S Thiirane 6.342 6.910 -0.568
CH3CH2Cl Ethyl chloride 6.022 6.590 -0.568
C2H4S Thiirane 6.346 6.910 -0.564
SeF6 Selenium hexafluoride 4.761 5.320 -0.559
NH2CH2CH2CH3 1-Propanamine 7.163 7.700 -0.536
Si2H6 disilane 8.876 9.410 -0.534
BrCN Cyanogen bromide 5.291 5.824 -0.533
C5H8O Cyclopentanone 8.721 9.250 -0.529
C4H10O Methyl propyl ether 8.331 8.860 -0.529
NH2CH2CH2CH3 1-Propanamine 7.177 7.700 -0.523
C5H12O Propane, 1-ethoxy- 10.166 10.680 -0.514
C5H10O 3-Pentanone 9.420 9.930 -0.510
C2H3Cl Ethene, chloro- 5.909 6.410 -0.502
AsCl3 Arsenous trichloride 10.876 11.370 -0.494
C5H10O 3-Pentanone 9.437 9.930 -0.493
Si2H6 disilane 8.924 9.410 -0.486
O3 Ozone 2.600 3.079 -0.480
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.023 6.499 -0.477
CH3SCH3 Dimethyl sulfide 7.076 7.550 -0.474
C3H8O2 Methane, dimethoxy- 7.226 7.700 -0.474
CH3CH2NH2 Ethylamine 5.396 5.870 -0.473
CH3COCH2CH3 2-Butanone 7.720 8.190 -0.470
CHBr3 bromoform 11.378 11.840 -0.462
CH3CH2CH2CH3 Butane 7.559 8.020 -0.461
C2H8N2 Ethylenediamine 6.741 7.200 -0.459
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.040 6.499 -0.459
CH2Cl2 Methylene chloride 6.203 6.659 -0.457
C4H8O Furan, tetrahydro- 7.426 7.880 -0.455
C4H8O Furan, tetrahydro- 7.430 7.880 -0.450
C5H12 Pentane 9.431 9.879 -0.449
C6H5CHO benzaldehyde 12.353 12.800 -0.447
CH3CH2NH2 Ethylamine 5.424 5.870 -0.446
CH3CH2COOH Propanoic Acid 6.527 6.960 -0.433
CH2CHCHO Acrolein 5.948 6.379 -0.431
C3H6 Cyclopropane 5.211 5.640 -0.429
CH3OCH3 Dimethyl ether 4.741 5.160 -0.418
C3H6 Cyclopropane 5.223 5.640 -0.417
C5H10O 2-Pentanone 9.514 9.930 -0.416
CH3Br methyl bromide 5.207 5.610 -0.403
C3H7NO dimethylformamide 7.410 7.809 -0.399
CH3CH2CH2CH3 Butane 7.623 8.020 -0.397
CH3CH2CHO Propanal 5.953 6.350 -0.397
GeCl4 Germanium Tetrachloride 12.098 12.490 -0.392
CH3CH2OH Ethanol 4.724 5.112 -0.388
CH3CH2CH2CH3 Butane 7.633 8.020 -0.387
CH2Br2 dibromomethane 8.294 8.680 -0.386
C2H4O Ethylene oxide 4.046 4.431 -0.385
GeF4 Germanium tetrafluoride 3.668 4.050 -0.382
CH3CH2CHO Propanal 5.967 6.350 -0.382
C6H12 hex-1-ene 11.272 11.650 -0.378
CH3CH(CH3)CH3 Isobutane 7.633 8.009 -0.377
SO3 Sulfur trioxide 3.923 4.297 -0.374
C3H7OC3H7 di-n-propyl ether 11.849 12.219 -0.370
CH3SOCH3 Dimethyl sulfoxide 7.601 7.969 -0.369
CHCCH2CH3 1-Butyne 7.053 7.410 -0.357
SO2 Sulfur dioxide 3.526 3.882 -0.356
C4H10O Ethoxy ethane 8.379 8.730 -0.351
SiH4 Silane 4.427 4.777 -0.351
Cl2CS Thiophosgene 9.223 9.573 -0.350
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.053 8.401 -0.348
SO2 Sulfur dioxide 3.536 3.882 -0.346
CH3CH2SH ethanethiol 7.034 7.380 -0.345
CCl3CHO trichloroacetaldehyde 10.157 10.500 -0.343
CH3CH2SH ethanethiol 7.038 7.380 -0.341
C3H7ONO Propyl nitrite 8.160 8.500 -0.340
C4H6O2 2,3-Butanedione 7.863 8.201 -0.338
C5H5N Pyridine 9.163 9.493 -0.330
CH3CCH propyne 5.222 5.550 -0.328
CHOCHCHCH3 2-Butenal 8.172 8.500 -0.328
H2CO Formaldehyde 2.442 2.770 -0.327
CH3COOH Acetic acid 4.823 5.149 -0.326
C8H18 Octane 14.915 15.239 -0.325
SF6 Sulfur Hexafluoride 4.166 4.490 -0.324
N2H4 Hydrazine 3.137 3.460 -0.323
CCl2O Phosgene 6.471 6.790 -0.319
C4H10O 1-Butanol 8.251 8.570 -0.318
N2H4 Hydrazine 3.142 3.460 -0.318
H2Se Hydrogen selenide 4.453 4.770 -0.317
H2CO Formaldehyde 2.454 2.770 -0.315
CH2CO Ketene 4.090 4.400 -0.310
C4H10O 1-Butanol 8.260 8.570 -0.310
CH2F2 Methane, difluoro- 2.452 2.761 -0.309
CH3CH2SH ethanethiol 7.071 7.380 -0.308
H2Se Hydrogen selenide 4.463 4.770 -0.307
P4 Phosphorus tetramer 13.283 13.589 -0.306
HBr hydrogen bromide 3.310 3.616 -0.306
CHFCl2 fluorodichloromethane 6.306 6.611 -0.304
NO2 Nitrogen dioxide 2.606 2.910 -0.304
C2N2 Cyanogen 4.715 5.015 -0.300
NF3 Nitrogen trifluoride 2.512 2.810 -0.297
HBr hydrogen bromide 3.320 3.616 -0.296
C7H16 heptane 13.077 13.371 -0.293
HCOOC2H5 Ethyl formate 6.590 6.880 -0.290
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.590 9.879 -0.289
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.592 7.880 -0.288
H2O Water 1.218 1.501 -0.283
H2O Water 1.219 1.501 -0.282
H2S Hydrogen sulfide 3.360 3.631 -0.271
N2O Nitrous oxide 2.728 2.998 -0.270
HCOOC2H5 Ethyl formate 6.611 6.880 -0.269
AsH3 Arsine 5.199 5.468 -0.269
CH2ClCHCl2 1,1,2-trichloroethane 9.992 10.260 -0.269
N2O Nitrous oxide 2.729 2.998 -0.269
CH3OH Methyl alcohol 2.943 3.210 -0.266
CH3CCCH3 2-Butyne 7.214 7.480 -0.266
CH3OH Methyl alcohol 2.945 3.210 -0.264
C2H4 Ethylene 3.924 4.188 -0.264
F2SO Thionyl Fluoride 3.666 3.927 -0.261
CF3CH2F 1,1,1,2-tetrafluoroethane 4.290 4.549 -0.259
C2H4 Ethylene 3.929 4.188 -0.259
C4H4O Furan 6.972 7.230 -0.258
C2H4 Ethylene 3.931 4.188 -0.257
C2H5CN ethyl cyanide 5.987 6.240 -0.253
B2H6 Diborane 4.863 5.115 -0.252
CH3COOCH3 methyl acetate 6.559 6.811 -0.251
CH3COCH3 Acetone 6.019 6.270 -0.251
CH3COCH3 Acetone 6.019 6.270 -0.251
CH2CHCHO Acrolein 6.128 6.379 -0.251
C3H7OC3H7 di-n-propyl ether 11.969 12.219 -0.251
Cl2 Chlorine diatomic 4.360 4.610 -0.250
C4H8O2 Ethyl acetate 8.370 8.620 -0.250
C4H8O2 Ethyl acetate 8.371 8.620 -0.249
C3H4N2 1H-Pyrazole 6.983 7.230 -0.247
CH3NO2 Methane, nitro- 4.555 4.800 -0.244
CH3NO2 Methane, nitro- 4.556 4.800 -0.244
CH3OCHO methyl formate 4.807 5.050 -0.243
CH3NO2 Methane, nitro- 4.557 4.800 -0.243
CH2ClCH2OH 2-Chloroethanol 6.641 6.880 -0.239
CHF3 Methane, trifluoro- 2.562 2.801 -0.239
B2H6 Diborane 4.877 5.115 -0.238
As4 Arsenic tetramer 17.059 17.293 -0.234
Cl2 Chlorine diatomic 4.377 4.610 -0.233
NH3 Ammonia 1.872 2.103 -0.231
NH3 Ammonia 1.872 2.103 -0.231
SiF4 Silicon tetrafluoride 3.089 3.319 -0.230
CH3CHCHCH3 2-Butene, (E)- 7.652 7.880 -0.229
CHONH2 formamide 3.854 4.080 -0.225
BF3 Borane, trifluoro- 2.196 2.420 -0.224
BF3 Borane, trifluoro- 2.198 2.420 -0.222
CF3CHF2 pentafluoroethane 4.403 4.623 -0.220
C6H4O2 parabenzoquinone 11.012 11.229 -0.218
CH2CHCH2CH3 1-Butene 7.613 7.830 -0.217
OCS Carbonyl sulfide 4.874 5.090 -0.216
CH3Cl Methyl chloride 4.200 4.416 -0.216
C3H7OH 1-Propanol 6.456 6.670 -0.214
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.819 8.030 -0.211
CH3Cl Methyl chloride 4.205 4.416 -0.211
CH2CHCH3 Propene 5.783 5.990 -0.207
HCOOH Formic acid 3.113 3.319 -0.206
CH2CHCH3 Propene 5.784 5.990 -0.205
CH2FCl fluorochloromethane 4.304 4.509 -0.205
HCOOH Formic acid 3.116 3.319 -0.203
C3H7OH 1-Propanol 6.467 6.670 -0.203
CF3Br Bromotrifluoromethane 5.448 5.650 -0.202
CH2CHCH2CH2CH3 1-pentene 9.449 9.650 -0.201
H2 Hydrogen diatomic 0.595 0.787 -0.192
C3H7ONO Propyl nitrite 8.310 8.500 -0.190
CF3Cl Methane, chlorotrifluoro- 4.461 4.650 -0.189
CH3CF3 Ethane, 1,1,1-trifluoro- 4.212 4.400 -0.188
O2 Oxygen diatomic 1.375 1.562 -0.187
C2H2 Acetylene 3.300 3.487 -0.186
C2H5Br Ethyl bromide 7.095 7.280 -0.186
C2H2 Acetylene 3.303 3.487 -0.184
CF4 Carbon tetrafluoride 2.643 2.824 -0.181
CH3F Methyl fluoride 2.366 2.540 -0.174
HD Deuterium hydride 0.618 0.791 -0.172
HCN Hydrogen cyanide 2.422 2.593 -0.171
HCN Hydrogen cyanide 2.423 2.593 -0.170
H2 Hydrogen diatomic 0.618 0.787 -0.169
C3F8 perfluoropropane 6.358 6.525 -0.167
C2H6 Ethane 4.061 4.226 -0.165
D2 Deuterium diatomic 0.618 0.783 -0.165
CH3CHOHCH3 Isopropyl alcohol 6.507 6.670 -0.163
C2H6 Ethane 4.067 4.226 -0.159
CH3C6H4CH3 paraxylene 14.104 14.260 -0.156
C2F6 hexafluoroethane 4.515 4.668 -0.153
HCOOH Formic acid 3.168 3.319 -0.151
CH3NH2 methyl amine 3.603 3.754 -0.151
C3H6O3 1,3,5-Trioxane 6.870 7.020 -0.149
C4H5N Pyrrole 7.790 7.940 -0.149
C2H6 Ethane 4.080 4.226 -0.146
CH3CHCl2 Ethane, 1,1-dichloro- 8.016 8.161 -0.145
CH3CCl3 Ethane, 1,1,1-trichloro- 9.980 10.120 -0.139
HCl Hydrogen chloride 2.378 2.515 -0.136
O2 Oxygen diatomic 1.432 1.562 -0.130
CH3CONH2 Acetamide 5.541 5.670 -0.128
HCl Hydrogen chloride 2.388 2.515 -0.127
HF Hydrogen fluoride 0.675 0.800 -0.125
HF Hydrogen fluoride 0.676 0.800 -0.125
O2 Oxygen diatomic 1.439 1.562 -0.123
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 17.770 17.886 -0.116
CH3CH2CH2Br n-propyl bromide 8.958 9.070 -0.112
SiCl4 Silane, tetrachloro- 11.160 11.269 -0.109
NO Nitric oxide 1.591 1.698 -0.107
CO2 Carbon dioxide 2.400 2.507 -0.107
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.895 8.000 -0.106
NO Nitric oxide 1.597 1.698 -0.102
C3H4N2 1H-Imidazole 6.988 7.090 -0.101
CO2 Carbon dioxide 2.408 2.507 -0.100
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.051 8.150 -0.099
C5H9N Propanenitrile, 2,2-dimethyl- 9.493 9.591 -0.097
CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane 10.029 10.121 -0.092
CO Carbon monoxide 1.865 1.953 -0.088
F2 Fluorine diatomic 1.074 1.160 -0.087
CO Carbon monoxide 1.869 1.953 -0.084
C3H8 Propane 5.839 5.921 -0.083
F2 Fluorine diatomic 1.078 1.160 -0.083
PF5 Phosphorus pentafluoride 3.570 3.650 -0.080
CH4 Methane 2.372 2.448 -0.076
C3H8 Propane 5.847 5.921 -0.074
CH4 Methane 2.375 2.448 -0.073
CH3CN Acetonitrile 4.222 4.280 -0.057
Br2 Bromine diatomic 6.378 6.431 -0.053
H2+ Hydrogen cation 0.416 0.469 -0.053
C2H5F fluoroethane 4.115 4.164 -0.049
CH3NHCH3 Dimethylamine 5.415 5.447 -0.033
CHF2Cl difluorochloromethane 4.407 4.440 -0.032
N2 Nitrogen diatomic 1.682 1.710 -0.028
N2 Nitrogen diatomic 1.684 1.710 -0.026
CF2Cl2 difluorodichloromethane 6.351 6.370 -0.019
BBr3 Boron tribromide 11.333 11.351 -0.018
C6H6 Benzene 9.953 9.959 -0.006
PH3 Phosphine 4.248 4.237 0.011
CH3CHO Acetaldehyde 4.291 4.278 0.013
CH3SH Methanethiol 5.204 5.186 0.018
FCN Cyanogen fluoride 2.574 2.550 0.024
CFCl3 Trichloromonofluoromethane 8.280 8.249 0.031
PH3 Phosphine 4.272 4.237 0.035
CH2CCl2 Ethene, 1,1-dichloro- 7.869 7.830 0.039
P Phosphorus atom 3.692 3.630 0.062
CHCl3 Chloroform 8.219 8.129 0.090
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.100 8.000 0.100
CH2CCH2 allene 5.823 5.690 0.133
CH3COCH3 Acetone 6.426 6.270 0.156
CCl4 Carbon tetrachloride 10.177 10.002 0.174
N(CH3)3 Trimethylamine 7.268 7.076 0.192
CHClCCl2 Trichloroethylene 9.971 9.751 0.220
C4H2 Diacetylene 7.031 6.811 0.220
C4H4S Thiophene 9.233 9.010 0.223
C3F6 hexafluoropropene 6.090 5.838 0.251
C3F6 hexafluoropropene 6.090 5.838 0.252
C2H5SC2H5 Diethyl sulfide 10.824 10.549 0.274
CO Carbon monoxide 2.253 1.953 0.300
C3H5Cl 1-Propene, 3-chloro- 7.717 7.400 0.317
GeH4 Germane 5.113 4.770 0.343
C3H2N2 Malononitrile 6.153 5.790 0.363
GeH4 Germane 5.140 4.770 0.370
C5H8 Spiropentane 8.431 8.049 0.381
C6H5CN phenyl cyanide 12.437 11.981 0.456
C6H4Cl2 1,3-dichlorobenzene 14.401 13.729 0.671
C6F6 hexafluorobenzene 10.253 9.580 0.672
B3N3H6 borazine 8.920 8.000 0.919
C24H12 Coronene 43.464 42.499 0.965
C12H10 biphenyl 20.720 19.640 1.080
CaO Calcium monoxide 5.620 2.841 2.779
N2 Nitrogen diatomic 4.816 1.710 3.106
C18H12 Tetracene 36.312 32.270 4.043
MgO magnesium oxide 6.679 1.750 4.929