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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B1B95/3-21G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.486    
C16H10 Pyrene 23.312 29.720 -6.408
C24H12 Coronene 36.442 42.499 -6.057
C14H10 Anthracene 21.172 26.700 -5.528
C2F6 hexafluoroethane 2.763 6.819 -4.056
C10H8 naphthalene 13.495 17.400 -3.905
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
C5H12O 1-Pentanol 8.156 11.581 -3.425
C6H5CHCH2 Styrene 11.005 14.409 -3.404
C6H5CHO benzaldehyde 9.459 12.800 -3.341
CH2CHCHCH2 1,3-Butadiene 5.543 8.881 -3.338
C6H5OCH3 Anisole 9.814 13.100 -3.286
C6H15N triethylamine 10.160 13.380 -3.220
C6H5NH2 aniline 8.654 11.581 -2.927
C8H18 Octane 12.314 15.239 -2.926
CH2CHCHCH2 1,3-Butadiene 5.994 8.881 -2.887
C6H5OH phenol 8.033 10.909 -2.876
C6H5F Fluorobenzene 7.399 10.200 -2.801
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
C7H16 heptane 10.762 13.371 -2.609
C6H10 1-Hexyne 8.301 10.900 -2.600
C6H6 Benzene 7.390 9.959 -2.569
C3H7OC3H7 di-n-propyl ether 9.695 12.219 -2.524
C4H5N Pyrrole 5.436 7.940 -2.504
C4H5N Pyrrole 5.436 7.940 -2.504
C6H12 Cyclohexane 8.500 11.000 -2.500
C6H10O cyclohexanone 8.602 11.061 -2.459
C6H5CN phenyl cyanide 9.534 11.981 -2.446
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
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
CH3CH2CH2CN Butanenitrile 6.104 8.400 -2.296
C4H4O Furan 4.938 7.230 -2.292
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
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
C3H4N2 1H-Imidazole 4.900 7.090 -2.190
NH2CH2CH2CH3 1-Propanamine 5.514 7.700 -2.186
CH3CH2SH ethanethiol 5.202 7.380 -2.177
CHOCHCHCH3 2-Butenal 6.331 8.500 -2.169
NH2CH2CH2CH3 1-Propanamine 5.537 7.700 -2.162
CH3COCH2CH3 2-Butanone 6.070 8.190 -2.120
C4H2 Diacetylene 4.702 6.811 -2.109
C4H2 Diacetylene 4.702 6.811 -2.109
C3H7NO dimethylformamide 5.708 7.809 -2.101
C3H7NO dimethylformamide 5.708 7.809 -2.101
C5H10 Cyclopentane 7.084 9.170 -2.085
C5H10 Cyclopentane 7.084 9.170 -2.085
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
BeH2 beryllium dihydride 2.281 4.340 -2.059
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
CH3CCCH3 2-Butyne 5.474 7.480 -2.006
C4H8O2 Ethyl acetate 6.614 8.620 -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 5.865 7.830 -1.965
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
C4H10O Ethoxy ethane 6.809 8.730 -1.921
CH3CH2CH2CH3 Butane 6.107 8.020 -1.913
CH2CHCHO Acrolein 4.473 6.379 -1.906
CH3CH(CH3)CH3 Isobutane 6.130 8.009 -1.880
CH3CH(CH3)CH3 Isobutane 6.130 8.009 -1.880
CH3CHCHCH3 2-Butene, (E)- 6.019 7.880 -1.861
C6F6 hexafluorobenzene 7.723 9.580 -1.857
CH3CH2CH2CH3 Butane 6.175 8.020 -1.844
CH3CH2NH2 Ethylamine 4.062 5.870 -1.807
C4H8O2 1,4-Dioxane 6.624 8.430 -1.807
C3H7ONO Propyl nitrite 6.743 8.500 -1.757
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
CH3CH2CHO Propanal 4.613 6.350 -1.737
CH2CO Ketene 2.671 4.400 -1.729
C3H6O3 1,3,5-Trioxane 5.339 7.020 -1.680
CH2CHCH3 Propene 4.317 5.990 -1.672
C2H6O2 1,2-Ethanediol 4.042 5.710 -1.668
C2N2 Cyanogen 3.352 5.015 -1.663
C2N2 Cyanogen 3.352 5.015 -1.663
CH3COCH3 Acetone 4.630 6.270 -1.639
CH3COOH Acetic acid 3.522 5.149 -1.628
C2H2 Acetylene 1.875 3.487 -1.611
CHONH2 formamide 2.501 4.080 -1.579
CHONH2 formamide 2.501 4.080 -1.579
CHONH2 formamide 2.517 4.080 -1.563
N2H4 Hydrazine 1.898 3.460 -1.563
N2H4 Hydrazine 1.898 3.460 -1.563
CH3CHOHCH3 Isopropyl alcohol 5.111 6.670 -1.559
CH2CCH2 allene 4.137 5.690 -1.553
C3H7OH 1-Propanol 5.127 6.670 -1.543
C3H6 Cyclopropane 4.102 5.640 -1.538
CH3NO2 Methane, nitro- 3.298 4.800 -1.502
CH3OCHO methyl formate 3.558 5.050 -1.492
C2H4 Ethylene 2.698 4.188 -1.490
C2H4 Ethylene 2.698 4.188 -1.490
CH3OCH3 Dimethyl ether 3.671 5.160 -1.488
CH3CF3 Ethane, 1,1,1-trifluoro- 2.913 4.400 -1.486
CH3CH2OH Ethanol 3.653 5.112 -1.459
O3 Ozone 1.645 3.079 -1.434
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
CH3NHCH3 Dimethylamine 4.123 5.447 -1.324
NO2 Nitrogen dioxide 1.611 2.910 -1.300
NO2 Nitrogen dioxide 1.611 2.910 -1.300
Li Lithium atom 23.032 24.330 -1.298
Li Lithium atom 23.032 24.330 -1.298
C3H2N2 Malononitrile 4.493 5.790 -1.297
C2H4O Ethylene oxide 3.147 4.431 -1.284
C5H8 Spiropentane 6.769 8.049 -1.280
CHF3 Methane, trifluoro- 1.536 2.801 -1.265
C3H8 Propane 4.665 5.921 -1.256
N2O Nitrous oxide 1.744 2.998 -1.253
N2O Nitrous oxide 1.744 2.998 -1.253
HCOOH Formic acid 2.070 3.319 -1.250
C3H8 Propane 4.678 5.921 -1.244
CH3NH2 methyl amine 2.547 3.754 -1.206
CH3NH2 methyl amine 2.547 3.754 -1.206
CH3CN Acetonitrile 3.076 4.280 -1.204
C5H12 Butane, 2-methyl- 7.600 8.770 -1.170
NH3 Ammonia 0.948 2.103 -1.155
NH3 Ammonia 0.948 2.103 -1.155
NF3 Nitrogen trifluoride 1.669 2.810 -1.141
CH2F2 Methane, difluoro- 1.622 2.761 -1.139
C2H6 Ethane 3.129 4.226 -1.097
BF3 Borane, trifluoro- 1.331 2.420 -1.089
CH3OH Methyl alcohol 2.124 3.210 -1.085
HCN Hydrogen cyanide 1.512 2.593 -1.081
HCN Hydrogen cyanide 1.512 2.593 -1.081
H2CO Formaldehyde 1.693 2.770 -1.077
CH3OH Methyl alcohol 2.135 3.210 -1.075
CH3CHO Acetaldehyde 3.205 4.278 -1.073
C2H6 Ethane 3.193 4.226 -1.033
C2H6 Ethane 3.200 4.226 -1.026
B Boron atom 2.037 3.030 -0.993
B Boron atom 2.037 3.030 -0.993
CO2 Carbon dioxide 1.528 2.507 -0.979
CO2 Carbon dioxide 1.528 2.507 -0.979
B3N3H6 borazine 7.075 8.000 -0.926
FCN Cyanogen fluoride 1.657 2.550 -0.893
H2O Water 0.616 1.501 -0.885
C Carbon atom 0.887 1.760 -0.873
C Carbon atom 0.887 1.760 -0.873
CH3F Methyl fluoride 1.679 2.540 -0.860
CH3F Methyl fluoride 1.687 2.540 -0.853
O2 Oxygen diatomic 0.717 1.562 -0.844
NO Nitric oxide 0.874 1.698 -0.824
NO Nitric oxide 0.876 1.698 -0.823
NO Nitric oxide 0.876 1.698 -0.823
O2 Oxygen diatomic 0.792 1.562 -0.770
O2 Oxygen diatomic 0.792 1.562 -0.770
N Nitrogen atom 0.337 1.100 -0.763
CH4 Methane 1.705 2.448 -0.743
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.240 1.953 -0.714
CO Carbon monoxide 1.240 1.953 -0.714
N2 Nitrogen diatomic 1.017 1.710 -0.693
N2 Nitrogen diatomic 1.019 1.710 -0.691
N2 Nitrogen diatomic 1.019 1.710 -0.691
F2 Fluorine diatomic 0.484 1.160 -0.676
F2 Fluorine diatomic 0.484 1.160 -0.676
N Nitrogen atom 0.444 1.100 -0.656
C10H8 Azulene 14.876 15.520 -0.644
O Oxygen atom 0.179 0.802 -0.623
O Oxygen atom 0.179 0.802 -0.623
HF Hydrogen fluoride 0.255 0.800 -0.545
HF Hydrogen fluoride 0.255 0.800 -0.545
F Fluorine atom 0.067 0.557 -0.490
F Fluorine atom 0.067 0.557 -0.490
CO Carbon monoxide 1.510 1.953 -0.443
Be Beryllium atom 5.683 5.600 0.083
Be Beryllium atom 5.683 5.600 0.083
Na Sodium atom 24.381 24.110 0.271