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Comparison of polarizabilities for B1B95/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.486    
C60 Buckminsterfullerene 63.996 79.000 -15.004
C16H10 Pyrene 23.312 29.720 -6.408
C24H12 Coronene 36.442 42.499 -6.057
C14H10 Anthracene 21.172 26.700 -5.528
SiH3Cl chlorosilane 4.276 9.113 -4.838
CH2Br2 dibromomethane 4.720 8.680 -3.960
C10H8 naphthalene 13.495 17.400 -3.905
(CH3)3CC(CH3)3 tetramethylbutane 11.745 15.610 -3.865
C10H22 Decane 15.375 19.100 -3.725
C9H20 Nonane 13.820 17.370 -3.551
HI Hydrogen iodide 1.914 5.453 -3.539
N2 Nitrogen diatomic -1.807 1.710 -3.517
CH3I methyl iodide 3.876 7.325 -3.449
C5H12O 1-Pentanol 8.156 11.581 -3.425
C6H5CHCH2 Styrene 11.005 14.409 -3.404
C6H5CHO benzaldehyde 9.408 12.800 -3.392
CH2CHCHCH2 1,3-Butadiene 5.543 8.881 -3.338
Br2 Bromine diatomic 3.135 6.431 -3.296
C6H5OCH3 Anisole 9.814 13.100 -3.286
C6H15N triethylamine 10.160 13.380 -3.220
BCl3 Borane, trichloro- 5.766 8.700 -2.934
C6H5NH2 aniline 8.654 11.581 -2.927
C8H18 Octane 12.314 15.239 -2.926
As4 Arsenic tetramer 14.386 17.293 -2.907
CH2CHCHCH2 1,3-Butadiene 5.994 8.881 -2.887
C6H5OH phenol 8.033 10.909 -2.876
CCl4 Carbon tetrachloride 7.129 10.002 -2.874
CS2 Carbon disulfide 5.909 8.749 -2.840
C6H5F Fluorobenzene 7.399 10.200 -2.801
BrCN Cyanogen bromide 3.029 5.824 -2.794
C6H4O2 parabenzoquinone 8.438 11.229 -2.791
C6H5CH3 toluene 9.129 11.861 -2.732
C6H12 hex-1-ene 8.940 11.650 -2.710
C6H5NO2 Nitrobenzene 9.559 12.259 -2.700
C5H5N Pyridine 6.804 9.493 -2.689
C5H12 Propane, 2,2-dimethyl- 7.555 10.240 -2.684
C10H16 adamantane 13.301 15.930 -2.629
CH3Br methyl bromide 2.986 5.610 -2.624
C7H16 heptane 10.762 13.371 -2.609
C6H10 1-Hexyne 8.301 10.900 -2.600
C6H6 Benzene 7.361 9.959 -2.598
C3H7OC3H7 di-n-propyl ether 9.695 12.219 -2.524
CHCl3 Chloroform 5.609 8.129 -2.520
CH2Cl2 Methylene chloride 4.148 6.659 -2.512
C4H5N Pyrrole 5.436 7.940 -2.504
C6H12 Cyclohexane 8.500 11.000 -2.500
C3F8 perfluoropropane 4.054 6.525 -2.471
C6H10O cyclohexanone 8.602 11.061 -2.459
HBr hydrogen bromide 1.157 3.616 -2.459
C6H5CN phenyl cyanide 9.534 11.981 -2.446
H2Se Hydrogen selenide 2.329 4.770 -2.441
C5H10O 3-Pentanone 7.497 9.930 -2.433
C6H14 Hexane 9.219 11.630 -2.410
C3H7OC3H7 di-n-propyl ether 9.823 12.219 -2.397
C6H12 Cyclohexane 8.614 11.000 -2.386
C5H10 2-Pentene, (E)- 7.464 9.839 -2.375
N2O4 Dinitrogen tetroxide 4.125 6.495 -2.370
CH2CHCH2CH2CH3 1-pentene 7.285 9.650 -2.365
C5H12O Propane, 1-ethoxy- 8.330 10.680 -2.349
C5H10O 2-Pentanone 7.581 9.930 -2.348
C2H8N2 Ethylenediamine 4.863 7.200 -2.338
C3H4N2 1H-Pyrazole 4.913 7.230 -2.317
C4H4O Furan 4.916 7.230 -2.314
CH3SCH3 Dimethyl sulfide 5.239 7.550 -2.311
CH3CH2CH2CN Butanenitrile 6.104 8.400 -2.296
C5H11N Piperidine 8.052 10.320 -2.267
CHCCH2CH3 1-Butyne 5.158 7.410 -2.252
C4H6O2 2,3-Butanedione 5.975 8.201 -2.225
CH3SOCH3 Dimethyl sulfoxide 5.754 7.969 -2.215
C3H4N2 1H-Imidazole 4.878 7.090 -2.212
C5H8O Cyclopentanone 7.040 9.250 -2.210
CH3CH(NH2)CH3 2-Propanamine 5.571 7.769 -2.198
C5H11N Piperidine 8.125 10.320 -2.195
C5H12 Pentane 7.688 9.879 -2.192
CH3CH2SH ethanethiol 5.189 7.380 -2.191
NH2CH2CH2CH3 1-Propanamine 5.514 7.700 -2.186
CH3CH2SH ethanethiol 5.196 7.380 -2.183
CF2Cl2 difluorodichloromethane 4.193 6.370 -2.177
CHOCHCHCH3 2-Butenal 6.331 8.500 -2.169
C4H10O Methyl propyl ether 6.708 8.860 -2.151
CF3Br Bromotrifluoromethane 3.506 5.650 -2.144
C2H5Br Ethyl bromide 5.152 7.280 -2.128
C2H4S Thiirane 4.782 6.910 -2.128
Si2H6 disilane 7.289 9.410 -2.121
CH3COCH2CH3 2-Butanone 6.070 8.190 -2.120
C4H2 Diacetylene 4.702 6.811 -2.109
C3H7NO dimethylformamide 5.708 7.809 -2.101
C5H10 Cyclopentane 7.084 9.170 -2.085
CH2CHCHO Acrolein 4.302 6.379 -2.078
CHOCH2CH2CH3 Butanal 6.109 8.180 -2.071
C5H9N Propanenitrile, 2,2-dimethyl- 7.523 9.591 -2.068
BeH2 beryllium dihydride 2.281 4.340 -2.059
Cl2 Chlorine diatomic 2.565 4.610 -2.045
CH3CH2COOH Propanoic Acid 4.938 6.960 -2.022
C4H10O 2-Butanol, (.+/-.)- 6.551 8.570 -2.019
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.869 7.880 -2.012
C3H8O3 1,2,3-Propanetriol 5.850 7.860 -2.010
C4H8O2 Ethyl acetate 6.610 8.620 -2.010
CH3CCCH3 2-Butyne 5.474 7.480 -2.006
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.046 8.049 -2.003
C4H4O2 2-Oxetanone, 4-methylene- 6.013 8.000 -1.988
CH2CHCH2CH3 1-Butene 5.847 7.830 -1.983
C4H10O 1-Butanol 6.607 8.570 -1.962
C3H8O2 Methane, dimethoxy- 5.749 7.700 -1.951
C3H7ONO Propyl nitrite 6.561 8.500 -1.939
CH3CCH propyne 3.613 5.550 -1.937
C4H5N (E)-2-Butenenitrile 6.264 8.201 -1.937
P Phosphorus atom 1.701 3.630 -1.929
CH2CHCHO Acrolein 4.454 6.379 -1.926
C4H10O Ethoxy ethane 6.809 8.730 -1.921
C2F6 hexafluoroethane 2.763 4.668 -1.905
CF3Cl Methane, chlorotrifluoro- 2.747 4.650 -1.903
CH3CH(CH3)CH3 Isobutane 6.130 8.009 -1.880
CH3CH2CH2CH3 Butane 6.157 8.020 -1.863
CH3CHCHCH3 2-Butene, (E)- 6.019 7.880 -1.861
C6F6 hexafluorobenzene 7.723 9.580 -1.857
CF3CHF2 pentafluoroethane 2.812 4.623 -1.811
CH3CH2NH2 Ethylamine 4.062 5.870 -1.807
C4H8O2 1,4-Dioxane 6.624 8.430 -1.807
HCOOC2H5 Ethyl formate 5.107 6.880 -1.773
OCS Carbonyl sulfide 3.323 5.090 -1.767
C3F6 hexafluoropropene 4.076 5.838 -1.762
C3H7ONO Propyl nitrite 6.743 8.500 -1.757
CH3CH2CHO Propanal 4.594 6.350 -1.756
C2H6O2S Dimethyl sulfone 6.649 8.401 -1.751
CH3CONH2 Acetamide 3.923 5.670 -1.746
Cl Chlorine atom 0.435 2.180 -1.745
CH3COOCH3 methyl acetate 5.070 6.811 -1.741
CH2CO Ketene 2.663 4.400 -1.737
AsH3 Arsine 3.733 5.468 -1.735
CH2CHCH3 Propene 4.303 5.990 -1.686
C3H6O3 1,3,5-Trioxane 5.339 7.020 -1.680
CF3CH2F 1,1,1,2-tetrafluoroethane 2.875 4.549 -1.675
C2H5CN ethyl cyanide 4.566 6.240 -1.674
C2H6O2 1,2-Ethanediol 4.042 5.710 -1.668
C2N2 Cyanogen 3.352 5.015 -1.663
CH3COCH3 Acetone 4.608 6.270 -1.661
CH3COOH Acetic acid 3.522 5.149 -1.628
C2H2 Acetylene 1.871 3.487 -1.616
H2S Hydrogen sulfide 2.017 3.631 -1.613
CH3Cl Methyl chloride 2.816 4.416 -1.599
C3H7OH 1-Propanol 5.085 6.670 -1.585
CHONH2 formamide 2.501 4.080 -1.579
CHONH2 formamide 2.501 4.080 -1.579
CH2CCH2 allene 4.126 5.690 -1.564
N2H4 Hydrazine 1.898 3.460 -1.563
CH3CHOHCH3 Isopropyl alcohol 5.111 6.670 -1.559
CH3SH Methanethiol 3.630 5.186 -1.557
C3H6 Cyclopropane 4.089 5.640 -1.551
Xe Xenon atom 2.456 4.005 -1.549
SiH4 Silane 3.230 4.777 -1.548
C3H7OH 1-Propanol 5.127 6.670 -1.543
SO3 Sulfur trioxide 2.773 4.297 -1.524
CH3NO2 Methane, nitro- 3.285 4.800 -1.515
CH3OCH3 Dimethyl ether 3.651 5.160 -1.509
PF5 Phosphorus pentafluoride 2.142 3.650 -1.508
GeF4 Germanium tetrafluoride 2.553 4.050 -1.497
C2H4 Ethylene 2.692 4.188 -1.496
CH3OCHO methyl formate 3.558 5.050 -1.492
SO2 Sulfur dioxide 2.391 3.882 -1.491
CH3CF3 Ethane, 1,1,1-trifluoro- 2.913 4.400 -1.486
CH3CH2OH Ethanol 3.635 5.112 -1.478
O3 Ozone 1.646 3.079 -1.433
N(CH3)3 Trimethylamine 5.647 7.076 -1.429
CF4 Carbon tetrafluoride 1.451 2.824 -1.374
HCl Hydrogen chloride 1.186 2.515 -1.329
CH3NHCH3 Dimethylamine 4.123 5.447 -1.324
PH3 Phosphine 2.930 4.237 -1.306
NO2 Nitrogen dioxide 1.608 2.910 -1.302
Li Lithium atom 23.032 24.330 -1.298
C2H4O Ethylene oxide 3.133 4.431 -1.298
C3H2N2 Malononitrile 4.493 5.790 -1.297
C5H8 Spiropentane 6.769 8.049 -1.280
CHF3 Methane, trifluoro- 1.522 2.801 -1.279
HCOOH Formic acid 2.055 3.319 -1.264
SF6 Sulfur Hexafluoride 3.230 4.490 -1.260
C3H8 Propane 4.662 5.921 -1.260
N2O Nitrous oxide 1.740 2.998 -1.258
CH3NH2 methyl amine 2.534 3.754 -1.220
HCOOH Formic acid 2.101 3.319 -1.218
CH3CN Acetonitrile 3.065 4.280 -1.215
C5H12 Butane, 2-methyl- 7.600 8.770 -1.170
NH3 Ammonia 0.941 2.103 -1.162
NF3 Nitrogen trifluoride 1.654 2.810 -1.156
CH2F2 Methane, difluoro- 1.610 2.761 -1.151
B2H6 Diborane 4.003 5.115 -1.112
C2H6 Ethane 3.129 4.226 -1.097
BF3 Borane, trifluoro- 1.331 2.420 -1.089
CH3CHO Acetaldehyde 3.190 4.278 -1.088
CH3OH Methyl alcohol 2.124 3.210 -1.085
HCN Hydrogen cyanide 1.508 2.593 -1.085
H2CO Formaldehyde 1.685 2.770 -1.085
C2H6 Ethane 3.191 4.226 -1.035
C2H5F fluoroethane 3.160 4.164 -1.004
B Boron atom 2.037 3.030 -0.993
CO2 Carbon dioxide 1.522 2.507 -0.986
B3N3H6 borazine 7.075 8.000 -0.926
FCN Cyanogen fluoride 1.657 2.550 -0.893
H2O Water 0.611 1.501 -0.890
GeH4 Germane 3.895 4.770 -0.875
CH3F Methyl fluoride 1.678 2.540 -0.861
O2 Oxygen diatomic 0.717 1.562 -0.844
NO Nitric oxide 0.874 1.698 -0.824
O2 Oxygen diatomic 0.792 1.562 -0.770
CH4 Methane 1.704 2.448 -0.744
CO Carbon monoxide 1.240 1.953 -0.714
N2 Nitrogen diatomic 1.017 1.710 -0.693
F2 Fluorine diatomic 0.484 1.160 -0.676
C10H8 Azulene 14.876 15.520 -0.644
HF Hydrogen fluoride 0.255 0.800 -0.545
CO Carbon monoxide 1.510 1.953 -0.443
Be Beryllium atom 5.683 5.600 0.083
Na Sodium atom 24.381 24.110 0.271
K Potassium atom 47.492 43.400 4.092
CaO Calcium monoxide 13.057 2.841 10.216