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

Comparison of polarizabilities for HSEh1PBE/3-21G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.495    
C60 Buckminsterfullerene 64.525 79.000 -14.475
C16H10 Pyrene 23.466 29.720 -6.254
C24H12 Coronene 36.772 42.499 -5.728
C14H10 Anthracene 21.203 26.700 -5.497
NaLi lithium sodium 34.516 39.999 -5.484
C6H5Br bromobenzene 9.331 14.700 -5.369
NaLi lithium sodium 34.668 39.999 -5.332
CH3CHClCH2CH3 Butane, 2-chloro- 7.304 12.499 -5.195
CHBr3 bromoform 6.702 11.840 -5.137
SiH3Cl chlorosilane 4.348 9.113 -4.765
SiH3Cl chlorosilane 4.350 9.113 -4.764
TiCl4 Titanium tetrachloride 10.301 15.001 -4.700
ClF3 Chlorine trifluoride 2.836 7.483 -4.647
BBr3 Boron tribromide 7.086 11.351 -4.265
ClF3 Chlorine trifluoride 3.271 7.483 -4.212
CSe2 Carbon diselenide 7.085 11.269 -4.185
CH2ClCH2CH3 Propane, 1-chloro- 5.844 10.000 -4.156
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.805 17.886 -4.081
PBr3 Phosphorus tribromide 10.311 14.380 -4.068
CH2Br2 dibromomethane 4.715 8.680 -3.965
CH2Br2 dibromomethane 4.716 8.680 -3.965
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.386 11.301 -3.914
C10H8 naphthalene 13.493 17.400 -3.907
(CH3)3CC(CH3)3 tetramethylbutane 11.740 15.610 -3.870
(CH3)3CC(CH3)3 tetramethylbutane 11.740 15.610 -3.870
C10H22 Decane 15.366 19.100 -3.734
GeCl4 Germanium Tetrachloride 8.911 12.490 -3.580
C9H20 Nonane 13.811 17.370 -3.559
Xe Xenon atom 0.527 4.005 -3.478
C5H12O 1-Pentanol 8.124 11.581 -3.457
BCl3 Borane, trichloro- 5.272 8.700 -3.428
BCl3 Borane, trichloro- 5.272 8.700 -3.427
CH3CHBrCH3 i-propyl bromide 6.204 9.600 -3.396
C6H5CHCH2 Styrene 11.026 14.409 -3.383
CH2ClCHCl2 1,1,2-trichloroethane 6.901 10.260 -3.359
C6H5CHO benzaldehyde 9.455 12.800 -3.345
C6H5CHO benzaldehyde 9.456 12.800 -3.344
CCl3CHO trichloroacetaldehyde 7.170 10.500 -3.330
C12H10 biphenyl 16.319 19.640 -3.322
CH2CHCHCH2 1,3-Butadiene 5.575 8.881 -3.306
C6H5OCH3 Anisole 9.796 13.100 -3.303
C6H4Cl2 1,3-dichlorobenzene 10.428 13.729 -3.301
C2H3Br vinyl bromide 4.291 7.590 -3.299
Br2 Bromine diatomic 3.147 6.431 -3.285
Br2 Bromine diatomic 3.148 6.431 -3.284
C6H15N triethylamine 10.178 13.380 -3.202
CH3CCl3 Ethane, 1,1,1-trichloro- 6.992 10.120 -3.127
CCl4 Carbon tetrachloride 6.894 10.002 -3.109
CCl4 Carbon tetrachloride 6.898 10.002 -3.104
CHClCCl2 Trichloroethylene 6.664 9.751 -3.087
CS2 Carbon disulfide 5.672 8.749 -3.077
CS2 Carbon disulfide 5.673 8.749 -3.076
Cl2CS Thiophosgene 6.498 9.573 -3.075
C5H11Cl Pentane, 1-chloro- 8.951 12.000 -3.049
C6H5Cl chlorobenzene 8.851 11.861 -3.010
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.422 8.401 -2.978
C8H18 Octane 12.264 15.239 -2.975
AsCl3 Arsenous trichloride 8.406 11.370 -2.964
C6H5NH2 aniline 8.632 11.581 -2.949
SiCl4 Silane, tetrachloro- 8.336 11.269 -2.933
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.098 8.030 -2.932
HCCCl Chloroacetylene 3.144 6.070 -2.926
C6H5OH phenol 8.018 10.909 -2.892
CH2CHCHCH2 1,3-Butadiene 6.011 8.881 -2.870
CH3CH2CH2Br n-propyl bromide 6.205 9.070 -2.865
C6H5F Fluorobenzene 7.390 10.200 -2.810
C6H4O2 parabenzoquinone 8.440 11.229 -2.790
BrCN Cyanogen bromide 3.034 5.824 -2.789
BrCN Cyanogen bromide 3.034 5.824 -2.789
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.376 8.150 -2.774
CHCl3 Chloroform 5.368 8.129 -2.761
CHCl3 Chloroform 5.370 8.129 -2.759
C6H5CH3 toluene 9.116 11.861 -2.745
CFCl3 Trichloromonofluoromethane 5.516 8.249 -2.733
CH2Cl2 Methylene chloride 3.940 6.659 -2.719
CH2Cl2 Methylene chloride 3.941 6.659 -2.718
C5H12 Propane, 2,2-dimethyl- 7.528 10.240 -2.711
C6H12 hex-1-ene 8.950 11.650 -2.700
C6H5NO2 Nitrobenzene 9.560 12.259 -2.699
C5H5N Pyridine 6.796 9.493 -2.697
C10H16 adamantane 13.239 15.930 -2.690
C2H5Br Ethyl bromide 4.624 7.280 -2.656
C2H5Br Ethyl bromide 4.626 7.280 -2.655
CF3Br Bromotrifluoromethane 2.999 5.650 -2.651
CF3Br Bromotrifluoromethane 3.000 5.650 -2.651
C7H16 heptane 10.720 13.371 -2.651
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.363 8.000 -2.637
CH3Br methyl bromide 2.984 5.610 -2.626
CH3Br methyl bromide 2.986 5.610 -2.624
C6H10 1-Hexyne 8.277 10.900 -2.623
CH2CCl2 Ethene, 1,1-dichloro- 5.236 7.830 -2.594
CH3CHCl2 Ethane, 1,1-dichloro- 5.573 8.161 -2.587
C6H6 Benzene 7.381 9.959 -2.578
C6H6 Benzene 7.382 9.959 -2.578
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.317 9.879 -2.563
C6H12 Cyclohexane 8.467 11.000 -2.533
CHFCl2 fluorodichloromethane 4.083 6.611 -2.527
C4H5N Pyrrole 5.426 7.940 -2.514
C3H7OC3H7 di-n-propyl ether 9.705 12.219 -2.514
C2H3Cl Ethene, chloro- 3.899 6.410 -2.511
PCl3 Phosphorus trichloride 8.126 10.634 -2.508
C3F8 perfluoropropane 4.028 6.525 -2.497
C6H10O cyclohexanone 8.569 11.061 -2.491
HBr hydrogen bromide 1.161 3.616 -2.454
C6H14 Hexane 9.187 11.630 -2.442
C5H10O 3-Pentanone 7.503 9.930 -2.427
H2Se Hydrogen selenide 2.346 4.770 -2.424
CCl2O Phosgene 4.367 6.790 -2.423
C6H12 Cyclohexane 8.584 11.000 -2.416
N2O4 Dinitrogen tetroxide 4.096 6.495 -2.399
N2O4 Dinitrogen tetroxide 4.100 6.495 -2.395
C3H7OC3H7 di-n-propyl ether 9.827 12.219 -2.393
C5H10 2-Pentene, (E)- 7.456 9.839 -2.383
C5H12O Propane, 1-ethoxy- 8.301 10.680 -2.378
C5H10O 2-Pentanone 7.556 9.930 -2.374
C2H8N2 Ethylenediamine 4.841 7.200 -2.359
CH2CHCH2CH2CH3 1-pentene 7.296 9.650 -2.353
C3H4N2 1H-Pyrazole 4.900 7.230 -2.330
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.682 8.000 -2.319
CH3CH2Cl Ethyl chloride 4.288 6.590 -2.302
C4H4O Furan 4.929 7.230 -2.301
C4H4O Furan 4.929 7.230 -2.300
C5H11N Piperidine 8.021 10.320 -2.299
CF2Cl2 difluorodichloromethane 4.076 6.370 -2.294
CF2Cl2 difluorodichloromethane 4.078 6.370 -2.293
CH3CH2CH2CN Butanenitrile 6.113 8.400 -2.287
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.236 6.499 -2.263
CH2CHCH2CH2CH3 1-pentene 7.403 9.650 -2.247
CHCCH2CH3 1-Butyne 5.167 7.410 -2.242
CH3SCH3 Dimethyl sulfide 5.311 7.550 -2.239
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.261 6.499 -2.239
CH3SCH3 Dimethyl sulfide 5.313 7.550 -2.237
C5H11N Piperidine 8.092 10.320 -2.227
C4H4S Thiophene 6.787 9.010 -2.222
CH3CH(NH2)CH3 2-Propanamine 5.552 7.769 -2.217
C5H12 Pentane 7.663 9.879 -2.216
C4H6O2 2,3-Butanedione 5.991 8.201 -2.209
C5H8O Cyclopentanone 7.042 9.250 -2.208
C3H4N2 1H-Imidazole 4.888 7.090 -2.202
NH2CH2CH2CH3 1-Propanamine 5.519 7.700 -2.181
CH3CH2SH ethanethiol 5.203 7.380 -2.177
CH3CH2SH ethanethiol 5.211 7.380 -2.169
CHOCHCHCH3 2-Butenal 6.332 8.500 -2.168
CH2ClCH2OH 2-Chloroethanol 4.715 6.880 -2.165
C4H10O Methyl propyl ether 6.715 8.860 -2.145
CH3COCH2CH3 2-Butanone 6.051 8.190 -2.139
Cl2 Chlorine diatomic 2.479 4.610 -2.131
Cl2 Chlorine diatomic 2.479 4.610 -2.131
C2H4S Thiirane 4.789 6.910 -2.120
C3H7NO dimethylformamide 5.693 7.809 -2.117
C5H10 Cyclopentane 7.060 9.170 -2.110
C4H2 Diacetylene 4.712 6.811 -2.098
C5H9N Propanenitrile, 2,2-dimethyl- 7.502 9.591 -2.089
CHOCH2CH2CH3 Butanal 6.093 8.180 -2.087
C3H8O3 1,2,3-Propanetriol 5.785 7.860 -2.075
CH2CHCHO Acrolein 4.326 6.379 -2.053
BeH2 beryllium dihydride 2.288 4.340 -2.052
BeH2 beryllium dihydride 2.288 4.340 -2.052
C4H10O 2-Butanol, (.+/-.)- 6.528 8.570 -2.041
P Phosphorus atom 1.596 3.630 -2.034
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.862 7.880 -2.018
Si2H6 disilane 7.394 9.410 -2.016
CH3CH2COOH Propanoic Acid 4.948 6.960 -2.012
CH3CCCH3 2-Butyne 5.470 7.480 -2.010
C4H4O2 2-Oxetanone, 4-methylene- 6.001 8.000 -2.000
SeF6 Selenium hexafluoride 3.320 5.320 -1.999
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.054 8.049 -1.995
C4H8O2 Ethyl acetate 6.626 8.620 -1.994
C2H5SC2H5 Diethyl sulfide 8.567 10.549 -1.982
C3H8O2 Methane, dimethoxy- 5.724 7.700 -1.976
CF3Cl Methane, chlorotrifluoro- 2.676 4.650 -1.974
CH2CHCH2CH3 1-Butene 5.857 7.830 -1.973
CF3Cl Methane, chlorotrifluoro- 2.677 4.650 -1.973
C4H10O 1-Butanol 6.610 8.570 -1.959
AsH3 Arsine 3.510 5.468 -1.958
C4H10O Ethoxy ethane 6.784 8.730 -1.946
C4H10O Ethoxy ethane 6.786 8.730 -1.944
CH3CCH propyne 3.609 5.550 -1.941
CH3CCH propyne 3.610 5.550 -1.940
C4H5N (E)-2-Butenenitrile 6.270 8.201 -1.930
C2F6 hexafluoroethane 2.745 4.668 -1.923
CH3CH2CH2CH3 Butane 6.113 8.020 -1.907
C3H7ONO Propyl nitrite 6.595 8.500 -1.905
C3H7ONO Propyl nitrite 6.595 8.500 -1.905
CH2CHCHO Acrolein 4.476 6.379 -1.903
CH2CHCHO Acrolein 4.477 6.379 -1.902
CH3CH(CH3)CH3 Isobutane 6.114 8.009 -1.895
OCS Carbonyl sulfide 3.200 5.090 -1.890
OCS Carbonyl sulfide 3.200 5.090 -1.890
PF3 Phosphorus trifluoride 2.531 4.414 -1.884
CH3CHCHCH3 2-Butene, (E)- 6.014 7.880 -1.866
CH3CH2CH2CH3 Butane 6.158 8.020 -1.862
C4H8O2 1,4-Dioxane 6.600 8.430 -1.831
CH3CH2NH2 Ethylamine 4.051 5.870 -1.818
C6F6 hexafluorobenzene 7.763 9.580 -1.817
CF3CHF2 pentafluoroethane 2.821 4.623 -1.802
C2H6O2S Dimethyl sulfone 6.608 8.401 -1.793
CH3SOCH3 Dimethyl sulfoxide 6.201 7.969 -1.769
CH3CONH2 Acetamide 3.909 5.670 -1.761
HCOOC2H5 Ethyl formate 5.120 6.880 -1.760
CH3COOCH3 methyl acetate 5.053 6.811 -1.758
C3F6 hexafluoropropene 4.090 5.838 -1.749
CH3CH2CHO Propanal 4.604 6.350 -1.745
CH2CO Ketene 2.669 4.400 -1.731
CH2CO Ketene 2.669 4.400 -1.730
CH3Cl Methyl chloride 2.691 4.416 -1.725
CH3Cl Methyl chloride 2.691 4.416 -1.725
GeF4 Germanium tetrafluoride 2.327 4.050 -1.723
CH2FCl fluorochloromethane 2.788 4.509 -1.721
C3H6O3 1,3,5-Trioxane 5.317 7.020 -1.703
H2S Hydrogen sulfide 1.932 3.631 -1.699
H2S Hydrogen sulfide 1.933 3.631 -1.698
C2H6O2 1,2-Ethanediol 4.027 5.710 -1.683
CH2CHCH3 Propene 4.315 5.990 -1.674
CH2CHCH3 Propene 4.316 5.990 -1.673
CH2CHCH3 Propene 4.316 5.990 -1.673
CF3CH2F 1,1,1,2-tetrafluoroethane 2.885 4.549 -1.665
C2H5CN ethyl cyanide 4.577 6.240 -1.663
C2H5CN ethyl cyanide 4.578 6.240 -1.662
CHF2Cl difluorochloromethane 2.785 4.440 -1.655
CH3COCH3 Acetone 4.617 6.270 -1.652
C2N2 Cyanogen 3.363 5.015 -1.652
CH3COCH3 Acetone 4.618 6.270 -1.652
CH3COOH Acetic acid 3.509 5.149 -1.640
C2H2 Acetylene 1.875 3.487 -1.612
C2H2 Acetylene 1.875 3.487 -1.611
N2 Nitrogen diatomic 0.106 1.710 -1.604
HCl Hydrogen chloride 0.933 2.515 -1.582
HCl Hydrogen chloride 0.933 2.515 -1.582
HCl Hydrogen chloride 0.933 2.515 -1.582
C3H7OH 1-Propanol 5.092 6.670 -1.578
N2H4 Hydrazine 1.883 3.460 -1.577
CH3CHOHCH3 Isopropyl alcohol 5.095 6.670 -1.575
CHONH2 formamide 2.509 4.080 -1.571
CHONH2 formamide 2.509 4.080 -1.571
CHONH2 formamide 2.509 4.080 -1.571
C3H7OH 1-Propanol 5.110 6.670 -1.560
CH3SH Methanethiol 3.635 5.186 -1.551
CH3SH Methanethiol 3.638 5.186 -1.548
C3H6 Cyclopropane 4.092 5.640 -1.548
C3H6 Cyclopropane 4.094 5.640 -1.546
C3H6 Cyclopropane 4.094 5.640 -1.546
CH2CCH2 allene 4.144 5.690 -1.546
CH2CCH2 allene 4.144 5.690 -1.546
CH3NO2 Methane, nitro- 3.286 4.800 -1.514
CH3OCHO methyl formate 3.548 5.050 -1.502
CH3OCH3 Dimethyl ether 3.661 5.160 -1.498
CH3OCH3 Dimethyl ether 3.662 5.160 -1.498
CH3CF3 Ethane, 1,1,1-trifluoro- 2.904 4.400 -1.496
C2H4 Ethylene 2.700 4.188 -1.488
C2H4 Ethylene 2.700 4.188 -1.487
CH3COCH3 Acetone 4.790 6.270 -1.479
CH3CH2OH Ethanol 3.642 5.112 -1.470
CH3CH2OH Ethanol 3.643 5.112 -1.469
SiH4 Silane 3.325 4.777 -1.453
SiH4 Silane 3.325 4.777 -1.452
Ar Argon atom 0.212 1.664 -1.452
N(CH3)3 Trimethylamine 5.628 7.076 -1.447
O3 Ozone 1.643 3.079 -1.436
CF4 Carbon tetrafluoride 1.442 2.824 -1.382
CH3NHCH3 Dimethylamine 4.112 5.447 -1.336
As4 Arsenic tetramer 15.991 17.293 -1.302
C5H8 Spiropentane 6.748 8.049 -1.301
NO2 Nitrogen dioxide 1.610 2.910 -1.301
NO2 Nitrogen dioxide 1.610 2.910 -1.300
C3H2N2 Malononitrile 4.490 5.790 -1.300
C2H4O Ethylene oxide 3.138 4.431 -1.293
C2H4O Ethylene oxide 3.139 4.431 -1.292
SiF4 Silicon tetrafluoride 2.043 3.319 -1.277
CHF3 Methane, trifluoro- 1.530 2.801 -1.271
CHF3 Methane, trifluoro- 1.530 2.801 -1.271
SF6 Sulfur Hexafluoride 3.223 4.490 -1.267
SF6 Sulfur Hexafluoride 3.229 4.490 -1.261
HCOOH Formic acid 2.063 3.319 -1.256
HCOOH Formic acid 2.063 3.319 -1.256
N2O Nitrous oxide 1.743 2.998 -1.255
N2O Nitrous oxide 1.743 2.998 -1.255
C3H8 Propane 4.667 5.921 -1.254
N2O Nitrous oxide 1.744 2.998 -1.254
C3H8 Propane 4.668 5.921 -1.253
SO2 Sulfur dioxide 2.644 3.882 -1.238
SO2 Sulfur dioxide 2.645 3.882 -1.238
SO2 Sulfur dioxide 2.645 3.882 -1.238
PH3 Phosphine 3.009 4.237 -1.228
PH3 Phosphine 3.010 4.237 -1.227
GeH4 Germane 3.544 4.770 -1.226
GeH4 Germane 3.547 4.770 -1.223
CH3NH2 methyl amine 2.541 3.754 -1.213
CH3NH2 methyl amine 2.542 3.754 -1.212
HCOOH Formic acid 2.110 3.319 -1.209
CH3CN Acetonitrile 3.076 4.280 -1.204
CH3CN Acetonitrile 3.076 4.280 -1.204
C5H12 Butane, 2-methyl- 7.577 8.770 -1.193
PF5 Phosphorus pentafluoride 2.475 3.650 -1.175
PF5 Phosphorus pentafluoride 2.476 3.650 -1.174
NH3 Ammonia 0.944 2.103 -1.159
NH3 Ammonia 0.944 2.103 -1.159
F2SO Thionyl Fluoride 2.773 3.927 -1.154
NF3 Nitrogen trifluoride 1.658 2.810 -1.152
NF3 Nitrogen trifluoride 1.659 2.810 -1.150
CH2F2 Methane, difluoro- 1.619 2.761 -1.142
CH2F2 Methane, difluoro- 1.619 2.761 -1.142
C2H6 Ethane 3.132 4.226 -1.095
BF3 Borane, trifluoro- 1.326 2.420 -1.094
BF3 Borane, trifluoro- 1.326 2.420 -1.094
CH3OH Methyl alcohol 2.130 3.210 -1.080
CH3OH Methyl alcohol 2.130 3.210 -1.080
HCN Hydrogen cyanide 1.514 2.593 -1.079
HCN Hydrogen cyanide 1.514 2.593 -1.079
CH3CHO Acetaldehyde 3.200 4.278 -1.078
CH3CHO Acetaldehyde 3.201 4.278 -1.078
H2CO Formaldehyde 1.693 2.770 -1.077
H2CO Formaldehyde 1.693 2.770 -1.077
H2CO Formaldehyde 1.693 2.770 -1.077
B2H6 Diborane 4.040 5.115 -1.075
B2H6 Diborane 4.041 5.115 -1.074
Li Lithium atom 23.295 24.330 -1.035
C2H6 Ethane 3.195 4.226 -1.031
C2H6 Ethane 3.196 4.226 -1.030
C2H6 Ethane 3.196 4.226 -1.030
C2H5F fluoroethane 3.155 4.164 -1.009
CO2 Carbon dioxide 1.526 2.507 -0.981
CO2 Carbon dioxide 1.526 2.507 -0.981
CO2 Carbon dioxide 1.526 2.507 -0.981
B3N3H6 borazine 7.047 8.000 -0.954
FCN Cyanogen fluoride 1.658 2.550 -0.892
H2O Water 0.612 1.501 -0.889
H2O Water 0.612 1.501 -0.889
B Boron atom 2.171 3.030 -0.859
CH3F Methyl fluoride 1.686 2.540 -0.854
CH3F Methyl fluoride 1.687 2.540 -0.853
SO3 Sulfur trioxide 3.451 4.297 -0.847
SO3 Sulfur trioxide 3.452 4.297 -0.846
O2 Oxygen diatomic 0.718 1.562 -0.844
O2 Oxygen diatomic 0.718 1.562 -0.844
NO Nitric oxide 0.878 1.698 -0.820
NO Nitric oxide 0.879 1.698 -0.820
C Carbon atom 0.959 1.760 -0.801
O2 Oxygen diatomic 0.796 1.562 -0.766
O2 Oxygen diatomic 0.796 1.562 -0.765
CH4 Methane 1.708 2.448 -0.740
CH4 Methane 1.709 2.448 -0.739
CO Carbon monoxide 1.247 1.953 -0.706
N2 Nitrogen diatomic 1.023 1.710 -0.687
N2 Nitrogen diatomic 1.023 1.710 -0.687
N2 Nitrogen diatomic 1.023 1.710 -0.687
F2 Fluorine diatomic 0.484 1.160 -0.676
F2 Fluorine diatomic 0.484 1.160 -0.676
O Oxygen atom 0.187 0.802 -0.615
C10H8 Azulene 14.927 15.520 -0.593
HF Hydrogen fluoride 0.254 0.800 -0.546
HF Hydrogen fluoride 0.254 0.800 -0.546
CO Carbon monoxide 1.486 1.953 -0.467
P4 Phosphorus tetramer 13.191 13.589 -0.398
Be Beryllium atom 5.991 5.600 0.391
MgO magnesium oxide 7.687 1.750 5.937
K Potassium atom 50.955 43.400 7.555
CaO Calcium monoxide 15.771 2.841 12.930
CaO Calcium monoxide 15.891 2.841 13.050