return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for MP2=FULL/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.875    
CH3CHClCH2CH3 Butane, 2-chloro- 8.813 12.499 -3.687
C2F6 hexafluoroethane 3.944 6.819 -2.876
C16H10 Pyrene 26.946 29.720 -2.773
PBr3 Phosphorus tribromide 11.754 14.380 -2.626
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.860 11.301 -2.441
CHBr3 bromoform 9.452 11.840 -2.388
PCl3 Phosphorus trichloride 8.516 10.634 -2.118
AsCl3 Arsenous trichloride 9.300 11.370 -2.071
CH2Br2 dibromomethane 6.850 8.680 -1.830
CCl3CHO trichloroacetaldehyde 8.686 10.500 -1.815
BeH2 beryllium dihydride 2.582 4.340 -1.759
(CH3)3CC(CH3)3 tetramethylbutane 13.868 15.610 -1.742
CSe2 Carbon diselenide 9.560 11.269 -1.709
CCl4 Carbon tetrachloride 8.378 10.002 -1.624
CH2Cl2 Methylene chloride 5.074 6.659 -1.585
CH3CCl3 Ethane, 1,1,1-trichloro- 8.551 10.120 -1.568
HCCCl Chloroacetylene 4.511 6.070 -1.558
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.857 8.401 -1.543
CFCl3 Trichloromonofluoromethane 6.781 8.249 -1.468
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.568 8.030 -1.462
O3 Ozone 1.660 3.079 -1.419
CH2CHCl Ethene, chloro- 5.022 6.410 -1.388
C5H11Cl Pentane, 1-chloro- 10.630 12.000 -1.370
C10H8 naphthalene 16.033 17.400 -1.366
C6H5CHO benzaldehyde 11.435 12.800 -1.365
CCl2O Phosgene 5.449 6.790 -1.341
Cl2 Chlorine diatomic 3.301 4.610 -1.309
C6H15N triethylamine 12.109 13.380 -1.271
C9H20 Nonane 16.102 17.370 -1.268
C2H6O2S Dimethyl sulfone 7.147 8.401 -1.254
CH3CH2Cl Ethyl chloride 5.338 6.590 -1.252
C2H4S Thiirane 5.658 6.910 -1.251
CH3CHCl2 Ethane, 1,1-dichloro- 6.911 8.161 -1.249
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.768 8.000 -1.233
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.274 6.499 -1.225
C10H22 Decane 17.883 19.100 -1.216
PF3 Phosphorus trifluoride 3.203 4.414 -1.212
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.297 6.499 -1.203
CH3SCH3 Dimethyl sulfide 6.365 7.550 -1.185
CH2CCl2 Ethene, 1,1-dichloro- 6.653 7.830 -1.177
CF2Cl2 difluorodichloromethane 5.206 6.370 -1.164
CH3CH2CH2CN Butanenitrile 7.293 8.400 -1.107
C6H12 hex-1-ene 10.549 11.650 -1.101
C6H10O cyclohexanone 9.960 11.061 -1.101
SeF6 Selenium hexafluoride 4.229 5.320 -1.090
CH3CH2SH ethanethiol 6.294 7.380 -1.085
C6H5OH phenol 9.834 10.909 -1.075
P Phosphorus atom 2.560 3.630 -1.070
C5H5N Pyridine 8.426 9.493 -1.067
CH3CH2SH ethanethiol 6.344 7.380 -1.036
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.851 9.879 -1.029
CH2ClCH2OH 2-Chloroethanol 5.854 6.880 -1.026
CHCCH2CH3 1-Butyne 6.403 7.410 -1.007
CH3CH(NH2)CH3 2-Propanamine 6.767 7.769 -1.003
CHOCHCHCH3 2-Butenal 7.515 8.500 -0.985
C4H4O Furan 6.254 7.230 -0.976
CF3Cl Methane, chlorotrifluoro- 3.678 4.650 -0.972
C4H5N Pyrrole 6.974 7.940 -0.966
C5H8O Cyclopentanone 8.284 9.250 -0.965
NH2CH2CH2CH3 1-Propanamine 6.736 7.700 -0.963
C6H10 1-Hexyne 9.945 10.900 -0.956
C6H5NH2 aniline 10.642 11.581 -0.939
H2S Hydrogen sulfide 2.699 3.631 -0.932
CH3CCH propyne 4.625 5.550 -0.925
CH3SOCH3 Dimethyl sulfoxide 7.051 7.969 -0.918
C6H5Cl chlorobenzene 10.952 11.861 -0.908
Cl Chlorine atom 1.281 2.180 -0.899
CH3Cl Methyl chloride 3.534 4.416 -0.882
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.030 7.880 -0.850
CHOCH2CH2CH3 Butanal 7.332 8.180 -0.848
CH3CH2COOH Propanoic Acid 6.118 6.960 -0.843
C6H4Cl2 1,3-dichlorobenzene 12.895 13.729 -0.835
SF6 Sulfur Hexafluoride 3.659 4.490 -0.831
C3H4N2 1H-Imidazole 6.282 7.090 -0.808
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.245 8.049 -0.804
C4H5N (E)-2-Butenenitrile 7.399 8.201 -0.802
HCl Hydrogen chloride 1.725 2.515 -0.789
OCS Carbonyl sulfide 4.301 5.090 -0.789
C2N2 Cyanogen 4.230 5.015 -0.784
CH2CO Ketene 3.642 4.400 -0.757
C2H4 Ethylene 3.437 4.188 -0.751
N2H4 Hydrazine 2.711 3.460 -0.749
NF3 Nitrogen trifluoride 2.061 2.810 -0.748
C6H5NO2 Nitrobenzene 11.511 12.259 -0.748
C4H4S Thiophene 8.266 9.010 -0.743
C4H10O 1-Butanol 7.839 8.570 -0.731
C4H10O Ethoxy ethane 8.022 8.730 -0.707
Ar Argon atom 0.962 1.664 -0.702
C2H5CN ethyl cyanide 5.539 6.240 -0.701
CH3COOH Acetic acid 4.449 5.149 -0.700
CH3OCH3 Dimethyl ether 4.463 5.160 -0.697
C3H6 Cyclopropane 4.945 5.640 -0.695
C3H7ONO Propyl nitrite 7.805 8.500 -0.694
CH3CH2OH Ethanol 4.420 5.112 -0.693
CH3CH(CH3)CH3 Isobutane 7.325 8.009 -0.685
C4H8O2 Ethyl acetate 7.945 8.620 -0.675
C2H4O Ethylene oxide 3.762 4.431 -0.668
C5H9N Propanenitrile, 2,2-dimethyl- 8.939 9.591 -0.652
C4H2 Diacetylene 6.170 6.811 -0.641
CH3COCH3 Acetone 5.631 6.270 -0.638
CHONH2 formamide 3.452 4.080 -0.627
CHONH2 formamide 3.453 4.080 -0.627
O2 Oxygen diatomic 0.936 1.562 -0.626
C3H6O3 1,3,5-Trioxane 6.401 7.020 -0.618
O2 Oxygen diatomic 0.945 1.562 -0.617
CH2F2 Methane, difluoro- 2.160 2.761 -0.601
CHF3 Methane, trifluoro- 2.208 2.801 -0.592
SiH4 Silane 4.189 4.777 -0.589
CH3CF3 Ethane, 1,1,1-trifluoro- 3.811 4.400 -0.588
CH3OCHO methyl formate 4.462 5.050 -0.588
H2CO Formaldehyde 2.212 2.770 -0.557
C3H7OH 1-Propanol 6.117 6.670 -0.553
NO Nitric oxide 1.149 1.698 -0.549
N2O Nitrous oxide 2.450 2.998 -0.548
CH3CHOHCH3 Isopropyl alcohol 6.138 6.670 -0.532
C Carbon atom 1.235 1.760 -0.525
C2H5SC2H5 Diethyl sulfide 10.033 10.549 -0.517
HCOOH Formic acid 2.804 3.319 -0.515
N Nitrogen atom 0.638 1.100 -0.462
CH3CN Acetonitrile 3.832 4.280 -0.448
PH3 Phosphine 3.808 4.237 -0.428
F2 Fluorine diatomic 0.743 1.160 -0.417
H Hydrogen atom 0.256 0.667 -0.411
O Oxygen atom 0.394 0.802 -0.408
CH3F Methyl fluoride 2.146 2.540 -0.394
CH3NHCH3 Dimethylamine 5.056 5.447 -0.392
CO Carbon monoxide 1.565 1.953 -0.388
C2H6 Ethane 3.895 4.226 -0.331
F Fluorine atom 0.237 0.557 -0.320
C3H8 Propane 5.609 5.921 -0.313
CH3CHO Acetaldehyde 3.974 4.278 -0.304
N2 Nitrogen diatomic 1.411 1.710 -0.299
FCN Cyanogen fluoride 2.261 2.550 -0.289
CO2 Carbon dioxide 2.223 2.507 -0.284
CH4 Methane 2.184 2.448 -0.264
Ne Neon atom 0.152 0.381 -0.229
H2 Hydrogen diatomic 0.575 0.787 -0.213
N(CH3)3 Trimethylamine 6.880 7.076 -0.196
He Helium atom 0.094 0.208 -0.114
H2+ Hydrogen cation 0.617 0.469 0.148
C5H12 Butane, 2-methyl- 8.994 8.770 0.225
Li Lithium atom 24.872 24.330 0.542
Be Beryllium atom 6.194 5.600 0.594
C10H8 Azulene 17.745 15.520 2.225