return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for LSDA/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.362    
C60 Buckminsterfullerene 69.823 79.000 -9.177
ClF3 Chlorine trifluoride 3.033 7.483 -4.451
SiH3Cl chlorosilane 4.717 9.113 -4.396
ClF3 Chlorine trifluoride 3.486 7.483 -3.997
C16H10 Pyrene 25.811 29.720 -3.909
CH2ClCH2CH3 Propane, 1-chloro- 6.428 10.000 -3.571
CH2ClCH2CH3 Propane, 1-chloro- 6.483 10.000 -3.517
PBr3 Phosphorus tribromide 11.151 14.380 -3.229
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.763 17.886 -3.123
CSe2 Carbon diselenide 8.186 11.269 -3.083
PCl3 Phosphorus trichloride 7.813 10.634 -2.821
As4 Arsenic tetramer 14.532 17.293 -2.761
AsCl3 Arsenous trichloride 8.654 11.370 -2.716
GeCl4 Germanium Tetrachloride 9.819 12.490 -2.671
CH2CHCHCH2 1,3-Butadiene 6.267 8.881 -2.614
SiCl4 Silane, tetrachloro- 8.674 11.269 -2.595
BCl3 Borane, trichloro- 6.128 8.700 -2.572
(CH3)3CC(CH3)3 tetramethylbutane 13.063 15.610 -2.547
Cl2CS Thiophosgene 7.121 9.573 -2.452
CH2Br2 dibromomethane 6.381 8.680 -2.299
HCCCl Chloroacetylene 3.802 6.070 -2.268
BBr3 Boron tribromide 9.124 11.351 -2.226
C2H3Br vinyl bromide 5.436 7.590 -2.154
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.264 8.401 -2.137
C5H11Cl Pentane, 1-chloro- 9.887 12.000 -2.113
C24H12 Coronene 40.412 42.499 -2.087
C10H22 Decane 17.014 19.100 -2.085
C9H20 Nonane 15.297 17.370 -2.074
C6H15N triethylamine 11.412 13.380 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.050 8.000 -1.950
C6H4Cl2 1,3-dichlorobenzene 11.798 13.729 -1.931
BeH2 beryllium dihydride 2.472 4.340 -1.869
C6H5F Fluorobenzene 8.343 10.200 -1.857
C5H12 Propane, 2,2-dimethyl- 8.398 10.240 -1.842
N2O4 Dinitrogen tetroxide 4.674 6.495 -1.821
Br2 Bromine diatomic 4.615 6.431 -1.816
C2H4S Thiirane 5.136 6.910 -1.774
CH3SCH3 Dimethyl sulfide 5.781 7.550 -1.769
C4H5N Pyrrole 6.192 7.940 -1.748
P4 Phosphorus tetramer 11.840 13.589 -1.748
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.152 9.879 -1.727
C2H6O2S Dimethyl sulfone 6.677 8.401 -1.724
H2Se Hydrogen selenide 3.078 4.770 -1.692
C6H12 hex-1-ene 9.960 11.650 -1.690
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.824 6.499 -1.675
CH3CH2SH ethanethiol 5.710 7.380 -1.669
BrCN Cyanogen bromide 4.166 5.824 -1.657
CH3Br methyl bromide 3.961 5.610 -1.649
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.874 6.499 -1.625
Si2H6 disilane 7.787 9.410 -1.623
CH3CH2SH ethanethiol 5.760 7.380 -1.620
C6H10 1-Hexyne 9.299 10.900 -1.602
CH2ClCH2OH 2-Chloroethanol 5.303 6.880 -1.577
CHCCH2CH3 1-Butyne 5.858 7.410 -1.552
C2H5Br Ethyl bromide 5.744 7.280 -1.536
CH3CH2CH2CN Butanenitrile 6.879 8.400 -1.521
AsH3 Arsine 3.973 5.468 -1.495
C5H10 2-Pentene, (E)- 8.351 9.839 -1.488
C5H12O Propane, 1-ethoxy- 9.214 10.680 -1.465
C3H4N2 1H-Imidazole 5.640 7.090 -1.450
NH2CH2CH2CH3 1-Propanamine 6.258 7.700 -1.442
C3H7OC3H7 di-n-propyl ether 10.788 12.219 -1.432
C5H8O Cyclopentanone 7.821 9.250 -1.429
CF3Br Bromotrifluoromethane 4.236 5.650 -1.415
OCS Carbonyl sulfide 3.687 5.090 -1.403
HBr hydrogen bromide 2.219 3.616 -1.397
H2S Hydrogen sulfide 2.237 3.631 -1.394
CH3CCH propyne 4.157 5.550 -1.393
CH3Cl Methyl chloride 3.036 4.416 -1.380
C4H10O Methyl propyl ether 7.492 8.860 -1.368
PF3 Phosphorus trifluoride 3.064 4.414 -1.351
C4H2 Diacetylene 5.465 6.811 -1.346
C3H7OC3H7 di-n-propyl ether 10.881 12.219 -1.338
C4H6O2 2,3-Butanedione 6.879 8.201 -1.322
C4H4O2 2-Oxetanone, 4-methylene- 6.688 8.000 -1.313
C4H6O2 2,3-Butanedione 6.897 8.201 -1.303
CH2CO Ketene 3.099 4.400 -1.301
CH2CHCH2CH3 1-Butene 6.538 7.830 -1.292
CH2FCl fluorochloromethane 3.217 4.509 -1.292
CH3CH2COOH Propanoic Acid 5.677 6.960 -1.284
CHOCHCHCH3 2-Butenal 7.237 8.500 -1.263
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.814 8.049 -1.236
C4H10O 2-Butanol, (.+/-.)- 7.343 8.570 -1.227
HCl Hydrogen chloride 1.293 2.515 -1.222
CH3SH Methanethiol 3.994 5.186 -1.192
C4H10O 1-Butanol 7.379 8.570 -1.191
CH3CCCH3 2-Butyne 6.291 7.480 -1.190
SiH4 Silane 3.592 4.777 -1.185
CH3CH2CH2CH3 Butane 6.839 8.020 -1.181
O3 Ozone 1.900 3.079 -1.179
C5H9N Propanenitrile, 2,2-dimethyl- 8.426 9.591 -1.165
C4H8O2 Ethyl acetate 7.461 8.620 -1.159
SeF6 Selenium hexafluoride 4.189 5.320 -1.131
CH3CHCHCH3 2-Butene, (E)- 6.754 7.880 -1.127
C3H7ONO Propyl nitrite 7.387 8.500 -1.113
C2N2 Cyanogen 3.943 5.015 -1.072
PH3 Phosphine 3.172 4.237 -1.065
CH2CCH2 allene 4.635 5.690 -1.055
C3H7ONO Propyl nitrite 7.461 8.500 -1.039
C4H5N (E)-2-Butenenitrile 7.167 8.201 -1.034
CF3CHF2 pentafluoroethane 3.620 4.623 -1.003
CHONH2 formamide 3.106 4.080 -0.974
CHONH2 formamide 3.106 4.080 -0.974
SO2 Sulfur dioxide 2.909 3.882 -0.973
NO2 Nitrogen dioxide 1.963 2.910 -0.948
CF3CH2F 1,1,1,2-tetrafluoroethane 3.603 4.549 -0.946
C3H6O3 1,3,5-Trioxane 6.076 7.020 -0.943
SF6 Sulfur Hexafluoride 3.580 4.490 -0.910
SO3 Sulfur trioxide 3.426 4.297 -0.871
N2O Nitrous oxide 2.144 2.998 -0.854
CH3CF3 Ethane, 1,1,1-trifluoro- 3.549 4.400 -0.851
F2SO Thionyl Fluoride 3.091 3.927 -0.836
NF3 Nitrogen trifluoride 1.993 2.810 -0.817
NH3 Ammonia 1.290 2.103 -0.812
HCN Hydrogen cyanide 1.781 2.593 -0.812
HCOOH Formic acid 2.529 3.319 -0.791
B2H6 Diborane 4.328 5.115 -0.788
C3F6 hexafluoropropene 5.080 5.838 -0.759
C2H6 Ethane 3.469 4.226 -0.757
CH3OH Methyl alcohol 2.454 3.210 -0.756
CH3CN Acetonitrile 3.538 4.280 -0.741
HCOOH Formic acid 2.587 3.319 -0.733
H2CO Formaldehyde 2.039 2.770 -0.730
C3H8 Propane 5.191 5.921 -0.730
H2O Water 0.805 1.501 -0.696
GeF4 Germanium tetrafluoride 3.357 4.050 -0.693
SiF4 Silicon tetrafluoride 2.632 3.319 -0.688
C2H6 Ethane 3.554 4.226 -0.672
BF3 Borane, trifluoro- 1.751 2.420 -0.669
PF5 Phosphorus pentafluoride 3.063 3.650 -0.587
CH3CHO Acetaldehyde 3.697 4.278 -0.581
FCN Cyanogen fluoride 1.993 2.550 -0.557
O2 Oxygen diatomic 1.011 1.562 -0.551
CH3F Methyl fluoride 2.006 2.540 -0.534
CO Carbon monoxide 1.437 1.953 -0.517
N2 Nitrogen diatomic 1.280 1.710 -0.430
F2 Fluorine diatomic 0.748 1.160 -0.412
GeH4 Germane 4.358 4.770 -0.412
HD Deuterium hydride 0.396 0.791 -0.395
H2 Hydrogen diatomic 0.396 0.787 -0.391
D2 Deuterium diatomic 0.396 0.783 -0.387
HF Hydrogen fluoride 0.432 0.800 -0.368
Be Beryllium atom 5.335 5.600 -0.265
B3N3H6 borazine 7.823 8.000 -0.177
H2+ Hydrogen cation 0.341 0.469 -0.129
C10H8 Azulene 16.247 15.520 0.727
MgO magnesium oxide 6.416 1.750 4.666
CaO Calcium monoxide 10.501 2.841 7.660