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

Comparison of polarizabilities for LSDA/aug-cc-pVDZ

species name calculated experimental difference
C4H8O2 Butanoic acid 9.195    
NaLi lithium sodium 31.370 39.999 -8.630
NaLi lithium sodium 31.370 39.999 -8.630
ClF3 Chlorine trifluoride 4.274 7.483 -3.209
ClF3 Chlorine trifluoride 4.808 7.483 -2.676
SiH3Cl chlorosilane 6.681 9.113 -2.432
CH2ClCH2CH3 Propane, 1-chloro- 8.348 10.000 -1.652
CH2ClCH2CH3 Propane, 1-chloro- 8.442 10.000 -1.558
BeH2 beryllium dihydride 3.322 4.340 -1.018
BeH2 beryllium dihydride 3.322 4.340 -1.018
CSe2 Carbon diselenide 10.473 11.269 -0.797
CH2CHCHCH2 1,3-Butadiene 8.201 8.881 -0.680
HCCCl Chloroacetylene 5.583 6.070 -0.486
O3 Ozone 2.677 3.079 -0.402
O3 Ozone 2.677 3.079 -0.402
N2O4 Dinitrogen tetroxide 6.117 6.495 -0.377
BCl3 Borane, trichloro- 8.330 8.700 -0.370
PF3 Phosphorus trifluoride 4.082 4.414 -0.333
C2H3Br vinyl bromide 7.259 7.590 -0.331
BrCN Cyanogen bromide 5.505 5.824 -0.318
BrCN Cyanogen bromide 5.505 5.824 -0.318
Cl2 Chlorine diatomic 4.366 4.610 -0.244
Cl2 Chlorine diatomic 4.366 4.610 -0.244
As4 Arsenic tetramer 17.052 17.293 -0.241
HBr hydrogen bromide 3.376 3.616 -0.239
HBr hydrogen bromide 3.376 3.616 -0.239
CH3Br methyl bromide 5.382 5.610 -0.228
PBr3 Phosphorus tribromide 14.162 14.380 -0.218
H2Se Hydrogen selenide 4.584 4.770 -0.186
H2Se Hydrogen selenide 4.584 4.770 -0.186
NO2 Nitrogen dioxide 2.739 2.910 -0.172
NO2 Nitrogen dioxide 2.739 2.910 -0.172
CH2Br2 dibromomethane 8.510 8.680 -0.170
C2H4S Thiirane 6.751 6.910 -0.158
C2H4S Thiirane 6.751 6.910 -0.158
Br2 Bromine diatomic 6.274 6.431 -0.157
Br2 Bromine diatomic 6.274 6.431 -0.157
AsCl3 Arsenous trichloride 11.251 11.370 -0.120
N2O Nitrous oxide 2.885 2.998 -0.113
N2O Nitrous oxide 2.885 2.998 -0.113
PCl3 Phosphorus trichloride 10.528 10.634 -0.106
OCS Carbonyl sulfide 5.005 5.090 -0.086
O2 Oxygen diatomic 1.480 1.562 -0.082
O2 Oxygen diatomic 1.480 1.562 -0.082
AsH3 Arsine 5.421 5.468 -0.047
F2 Fluorine diatomic 1.113 1.160 -0.047
F2 Fluorine diatomic 1.113 1.160 -0.047
CH2CO Ketene 4.357 4.400 -0.042
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.460 6.499 -0.040
Cl2CS Thiophosgene 9.538 9.573 -0.035
HCN Hydrogen cyanide 2.564 2.593 -0.029
HCl Hydrogen chloride 2.490 2.515 -0.024
HCl Hydrogen chloride 2.490 2.515 -0.024
H2O Water 1.480 1.501 -0.021
H2O Water 1.480 1.501 -0.021
NO Nitric oxide 1.690 1.698 -0.008
NO Nitric oxide 1.690 1.698 -0.008
H2CO Formaldehyde 2.765 2.770 -0.005
NF3 Nitrogen trifluoride 2.806 2.810 -0.004
CH3Cl Methyl chloride 4.414 4.416 -0.002
HF Hydrogen fluoride 0.801 0.800 0.001
HF Hydrogen fluoride 0.801 0.800 0.001
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.509 6.499 0.010
H2+ Hydrogen cation 0.483 0.469 0.013
H2+ Hydrogen cation 0.483 0.469 0.013
H2S Hydrogen sulfide 3.660 3.631 0.029
H2S Hydrogen sulfide 3.660 3.631 0.029
CO Carbon monoxide 1.983 1.953 0.030
CO Carbon monoxide 1.983 1.953 0.030
BF3 Borane, trifluoro- 2.488 2.420 0.068
SO2 Sulfur dioxide 3.952 3.882 0.070
CH2FCl fluorochloromethane 4.580 4.509 0.071
C2N2 Cyanogen 5.088 5.015 0.073
C2N2 Cyanogen 5.088 5.015 0.073
CF3Br Bromotrifluoromethane 5.724 5.650 0.073
N2 Nitrogen diatomic 1.790 1.710 0.080
N2 Nitrogen diatomic 1.790 1.710 0.080
N2 Nitrogen diatomic 1.790 1.710 0.080
C5H12 Propane, 2,2-dimethyl- 10.323 10.240 0.084
CH3SCH3 Dimethyl sulfide 7.639 7.550 0.089
HD Deuterium hydride 0.884 0.791 0.093
H2 Hydrogen diatomic 0.884 0.787 0.096
H2 Hydrogen diatomic 0.884 0.787 0.096
D2 Deuterium diatomic 0.884 0.783 0.101
CH3CH2CH2CN Butanenitrile 8.509 8.400 0.109
NH3 Ammonia 2.227 2.103 0.124
NH3 Ammonia 2.227 2.103 0.124
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.531 8.401 0.130
CH3F Methyl fluoride 2.670 2.540 0.131
CH3F Methyl fluoride 2.671 2.540 0.131
CH3CCH propyne 5.695 5.550 0.145
CH3OH Methyl alcohol 3.358 3.210 0.148
HCOOH Formic acid 3.493 3.319 0.174
P4 Phosphorus tetramer 13.766 13.589 0.177
C5H10 Cyclopentane 9.347 9.170 0.177
CF3CH2F 1,1,1,2-tetrafluoroethane 4.753 4.549 0.204
FCN Cyanogen fluoride 2.758 2.550 0.208
C2H6O2S Dimethyl sulfone 8.629 8.401 0.228
C2H5Br Ethyl bromide 7.517 7.280 0.236
GeCl4 Germanium Tetrachloride 12.733 12.490 0.243
SO3 Sulfur trioxide 4.545 4.297 0.248
CH3CH2SH ethanethiol 7.629 7.380 0.250
CF3CHF2 pentafluoroethane 4.877 4.623 0.253
CH3CF3 Ethane, 1,1,1-trifluoro- 4.655 4.400 0.256
C5H8O Cyclopentanone 9.506 9.250 0.256
CH3CH2COOH Propanoic Acid 7.220 6.960 0.260
B2H6 Diborane 5.376 5.115 0.261
B2H6 Diborane 5.376 5.115 0.261
GeF4 Germanium tetrafluoride 4.326 4.050 0.276
BBr3 Boron tribromide 11.628 11.351 0.277
HCOOH Formic acid 3.603 3.319 0.284
SeF6 Selenium hexafluoride 5.606 5.320 0.286
CH2ClCH2OH 2-Chloroethanol 7.167 6.880 0.287
F2SO Thionyl Fluoride 4.216 3.927 0.289
CHCCH2CH3 1-Butyne 7.701 7.410 0.291
C2H6 Ethane 4.517 4.226 0.291
CH3CH2SH ethanethiol 7.684 7.380 0.304
CHONH2 formamide 4.389 4.080 0.310
CH3CN Acetonitrile 4.590 4.280 0.310
CHONH2 formamide 4.391 4.080 0.311
C2H6 Ethane 4.538 4.226 0.311
NH2CH2CH2CH3 1-Propanamine 8.021 7.700 0.322
C6H5F Fluorobenzene 10.526 10.200 0.326
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.328 8.000 0.327
C4H5N Pyrrole 8.304 7.940 0.365
SiF4 Silicon tetrafluoride 3.687 3.319 0.367
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.424 8.049 0.375
SiH4 Silane 5.175 4.777 0.397
SiH4 Silane 5.175 4.777 0.397
SF6 Sulfur Hexafluoride 4.896 4.490 0.406
SF6 Sulfur Hexafluoride 4.896 4.490 0.406
CH3CH2CH2CH3 Butane 8.427 8.020 0.407
C3H4N2 1H-Imidazole 7.506 7.090 0.416
CH3SH Methanethiol 5.603 5.186 0.416
C5H10 2-Pentene, (E)- 10.266 9.839 0.426
C4H6O2 2,3-Butanedione 8.632 8.201 0.432
C4H4O2 2-Oxetanone, 4-methylene- 8.446 8.000 0.446
C5H11Cl Pentane, 1-chloro- 12.447 12.000 0.447
C4H10O Methyl propyl ether 9.316 8.860 0.456
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.365 9.879 0.485
CH2CHCH2CH3 1-Butene 8.317 7.830 0.487
PH3 Phosphine 4.737 4.237 0.500
PH3 Phosphine 4.737 4.237 0.500
SiCl4 Silane, tetrachloro- 11.805 11.269 0.536
CH3CCCH3 2-Butyne 8.021 7.480 0.541
CH3CHCHCH3 2-Butene, (E)- 8.440 7.880 0.559
C3H8 Propane 6.482 5.921 0.560
CH3CHO Acetaldehyde 4.839 4.278 0.561
CH2CCH2 allene 6.256 5.690 0.566
CH2CCH2 allene 6.256 5.690 0.566
C4H10O 2-Butanol, (.+/-.)- 9.136 8.570 0.566
CHOCHCHCH3 2-Butenal 9.070 8.500 0.570
PF5 Phosphorus pentafluoride 4.223 3.650 0.573
C3H7ONO Propyl nitrite 9.092 8.500 0.593
C4H10O 1-Butanol 9.174 8.570 0.605
Si2H6 disilane 10.045 9.410 0.635
Si2H6 disilane 10.045 9.410 0.635
C4H8O2 Ethyl acetate 9.257 8.620 0.637
C3H6O3 1,3,5-Trioxane 7.675 7.020 0.655
C5H12O Propane, 1-ethoxy- 11.336 10.680 0.657
C6H12 hex-1-ene 12.320 11.650 0.670
C4H5N (E)-2-Butenenitrile 8.900 8.201 0.699
C5H9N Propanenitrile, 2,2-dimethyl- 10.292 9.591 0.701
Be Beryllium atom 6.374 5.600 0.774
Be Beryllium atom 6.374 5.600 0.774
GeH4 Germane 5.574 4.770 0.804
C3F6 hexafluoropropene 6.661 5.838 0.822
C4H2 Diacetylene 7.635 6.811 0.824
C4H2 Diacetylene 7.636 6.811 0.825
C4H2 Diacetylene 7.636 6.811 0.825
C6H10 1-Hexyne 11.734 10.900 0.833
C10H8 naphthalene 18.280 17.400 0.880
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 19.119 17.886 1.233
C10H22 Decane 20.389 19.100 1.289
C6H4Cl2 1,3-dichlorobenzene 15.082 13.729 1.353
B3N3H6 borazine 9.767 8.000 1.767
C10H8 Azulene 19.797 15.520 4.277
MgO magnesium oxide 7.596 1.750 5.846