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Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for PBE1PBE/6-31G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.705    
NaLi lithium sodium 32.782 39.999 -7.217
CH3CHClCH2CH3 Butane, 2-chloro- 7.796 12.499 -4.704
C16H10 Pyrene 25.018 29.720 -4.702
Li Lithium atom 20.281 24.330 -4.049
C14H10 Anthracene 22.659 26.700 -4.040
TiCl4 Titanium tetrachloride 11.290 15.001 -3.711
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.833 11.301 -3.467
PBr3 Phosphorus tribromide 10.954 14.380 -3.425
(CH3)3CC(CH3)3 tetramethylbutane 12.432 15.610 -3.178
(CH3)3CC(CH3)3 tetramethylbutane 12.432 15.610 -3.178
PCl3 Phosphorus trichloride 7.540 10.634 -3.093
CHBr3 bromoform 8.829 11.840 -3.011
C5H12O 1-Pentanol 8.589 11.581 -2.992
SiCl4 Silane, tetrachloro- 8.311 11.269 -2.959
CSe2 Carbon diselenide 8.324 11.269 -2.946
AsCl3 Arsenous trichloride 8.474 11.370 -2.897
CH2ClCHCl2 1,1,2-trichloroethane 7.389 10.260 -2.872
C10H8 naphthalene 14.532 17.400 -2.868
CH2CHCHCH2 1,3-Butadiene 6.054 8.881 -2.827
C9H20 Nonane 14.551 17.370 -2.819
BCl3 Borane, trichloro- 5.926 8.700 -2.774
CCl4 Carbon tetrachloride 7.316 10.002 -2.686
CH3CCl3 Ethane, 1,1,1-trichloro- 7.479 10.120 -2.641
C6H15N triethylamine 10.761 13.380 -2.618
C6H5OCH3 Anisole 10.525 13.100 -2.575
C5H11Cl Pentane, 1-chloro- 9.458 12.000 -2.542
CS2 Carbon disulfide 6.223 8.749 -2.525
C6H5CHCH2 Styrene 11.918 14.409 -2.491
C6H5CHO benzaldehyde 10.332 12.800 -2.468
CH2CHCHCH2 1,3-Butadiene 6.506 8.881 -2.375
CH2Cl2 Methylene chloride 4.308 6.659 -2.351
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.053 8.401 -2.348
CHCl3 Chloroform 5.787 8.129 -2.343
CHClCCl2 Trichloroethylene 7.432 9.751 -2.318
C8H18 Octane 12.927 15.239 -2.312
CFCl3 Trichloromonofluoromethane 5.950 8.249 -2.299
C6H4Cl2 1,3-dichlorobenzene 11.448 13.729 -2.282
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.773 8.030 -2.258
C5H12 Propane, 2,2-dimethyl- 7.992 10.240 -2.248
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.961 8.150 -2.189
C6H5OH phenol 8.721 10.909 -2.188
C6H5Cl chlorobenzene 9.692 11.861 -2.169
CH3CHCl2 Ethane, 1,1-dichloro- 5.999 8.161 -2.162
C6H5NH2 aniline 9.420 11.581 -2.160
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.850 8.000 -2.151
C6H12 hex-1-ene 9.508 11.650 -2.142
C6H12 hex-1-ene 9.508 11.650 -2.142
CHFCl2 fluorodichloromethane 4.483 6.611 -2.128
C6H5F Fluorobenzene 8.114 10.200 -2.086
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.814 9.879 -2.066
C7H16 heptane 11.308 13.371 -2.063
Si2H6 disilane 7.349 9.410 -2.060
C5H5N Pyridine 7.435 9.493 -2.059
C6H10 1-Hexyne 8.855 10.900 -2.046
CCl2O Phosgene 4.764 6.790 -2.026
C2H6O2S Dimethyl sulfone 6.377 8.401 -2.023
CH2CCl2 Ethene, 1,1-dichloro- 5.811 7.830 -2.019
C6H5CH3 toluene 9.846 11.861 -2.014
C3H7OC3H7 di-n-propyl ether 10.217 12.219 -2.002
C12H10 biphenyl 17.650 19.640 -1.990
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.021 8.000 -1.980
CH3CH2Cl Ethyl chloride 4.617 6.590 -1.973
C6H4O2 parabenzoquinone 9.258 11.229 -1.971
CH3SCH3 Dimethyl sulfide 5.586 7.550 -1.964
C5H12O Propane, 1-ethoxy- 8.721 10.680 -1.958
C6H10O cyclohexanone 9.110 11.061 -1.951
Cl2 Chlorine diatomic 2.667 4.610 -1.943
C4H5N Pyrrole 6.000 7.940 -1.940
C6H14 Hexane 9.697 11.630 -1.932
C6H6 Benzene 8.028 9.959 -1.931
C3H7OC3H7 di-n-propyl ether 10.313 12.219 -1.907
C5H10 2-Pentene, (E)- 7.952 9.839 -1.887
C2H4S Thiirane 5.037 6.910 -1.873
C5H10O 3-Pentanone 8.057 9.930 -1.873
CH3CH2SH ethanethiol 5.508 7.380 -1.872
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.639 6.499 -1.860
C2H8N2 Ethylenediamine 5.359 7.200 -1.842
C6H5NO2 Nitrobenzene 10.419 12.259 -1.840
CH3CH2SH ethanethiol 5.544 7.380 -1.836
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.672 6.499 -1.827
C5H10O 2-Pentanone 8.107 9.930 -1.823
CH3CH(NH2)CH3 2-Propanamine 5.947 7.769 -1.822
CF2Cl2 difluorodichloromethane 4.564 6.370 -1.807
C4H10O Methyl propyl ether 7.062 8.860 -1.798
CH2ClCH2OH 2-Chloroethanol 5.088 6.880 -1.792
C5H12 Pentane 8.098 9.879 -1.782
C4H4O Furan 5.452 7.230 -1.778
C5H11N Piperidine 8.555 10.320 -1.764
CH2CHCH2CH2CH3 1-pentene 7.886 9.650 -1.764
NH2CH2CH2CH3 1-Propanamine 5.939 7.700 -1.761
CH3SOCH3 Dimethyl sulfoxide 6.211 7.969 -1.759
Br2 Bromine diatomic 4.686 6.431 -1.746
C5H8O Cyclopentanone 7.509 9.250 -1.741
C5H10 Cyclopentane 7.433 9.170 -1.737
BrCN Cyanogen bromide 4.108 5.824 -1.716
CH3Br methyl bromide 3.914 5.610 -1.696
H2Se Hydrogen selenide 3.089 4.770 -1.681
CH3COCH2CH3 2-Butanone 6.521 8.190 -1.670
C4H4S Thiophene 7.358 9.010 -1.651
C3H8O2 Methane, dimethoxy- 6.052 7.700 -1.647
C4H6O2 2,3-Butanedione 6.584 8.201 -1.617
CHOCHCHCH3 2-Butenal 6.884 8.500 -1.616
C4H10O 2-Butanol, (.+/-.)- 6.958 8.570 -1.612
C2H5SC2H5 Diethyl sulfide 8.942 10.549 -1.608
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.278 7.880 -1.603
CHOCH2CH2CH3 Butanal 6.580 8.180 -1.600
C3H7NO dimethylformamide 6.217 7.809 -1.592
C4H10O Ethoxy ethane 7.141 8.730 -1.588
CH3CCH propyne 3.970 5.550 -1.580
C3H8O3 1,2,3-Propanetriol 6.283 7.860 -1.577
C4H10O 1-Butanol 7.000 8.570 -1.569
CH2CHCH2CH3 1-Butene 6.266 7.830 -1.564
CH3CCCH3 2-Butyne 5.921 7.480 -1.560
CH3CH2COOH Propanoic Acid 5.405 6.960 -1.555
CH3CH2CH2CH3 Butane 6.468 8.020 -1.552
C6H5CN phenyl cyanide 10.430 11.981 -1.551
C4H4O2 2-Oxetanone, 4-methylene- 6.453 8.000 -1.548
C4H2 Diacetylene 5.269 6.811 -1.541
C4H8O2 Ethyl acetate 7.089 8.620 -1.531
CH3CH(CH3)CH3 Isobutane 6.485 8.009 -1.525
C5H9N Propanenitrile, 2,2-dimethyl- 8.070 9.591 -1.521
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.536 8.049 -1.513
C3H7ONO Propyl nitrite 6.998 8.500 -1.502
C3H7ONO Propyl nitrite 6.998 8.500 -1.502
CF3Br Bromotrifluoromethane 4.168 5.650 -1.483
CH3CH2NH2 Ethylamine 4.394 5.870 -1.476
H2S Hydrogen sulfide 2.163 3.631 -1.467
C4H8O Furan, tetrahydro- 6.418 7.880 -1.462
CH3Cl Methyl chloride 2.956 4.416 -1.460
C4H8O2 1,4-Dioxane 6.976 8.430 -1.455
PF3 Phosphorus trifluoride 2.965 4.414 -1.450
CH3CHCHCH3 2-Butene, (E)- 6.432 7.880 -1.449
CH2CHCHO Acrolein 4.942 6.379 -1.437
OCS Carbonyl sulfide 3.662 5.090 -1.428
CF3Cl Methane, chlorotrifluoro- 3.222 4.650 -1.428
SiH4 Silane 3.353 4.777 -1.425
SiH4 Silane 3.353 4.777 -1.425
CH2FCl fluorochloromethane 3.101 4.509 -1.408
HBr hydrogen bromide 2.220 3.616 -1.395
C2H6O2 1,2-Ethanediol 4.323 5.710 -1.387
CH2CO Ketene 3.026 4.400 -1.374
C4H5N (E)-2-Butenenitrile 6.845 8.201 -1.356
CH3COOCH3 methyl acetate 5.460 6.811 -1.351
HCOOC2H5 Ethyl formate 5.535 6.880 -1.345
CH2CHCH3 Propene 4.645 5.990 -1.344
CH3CH2CHO Propanal 5.008 6.350 -1.342
C2H2 Acetylene 2.156 3.487 -1.331
CH3CONH2 Acetamide 4.383 5.670 -1.286
SeF6 Selenium hexafluoride 4.037 5.320 -1.282
C3H6O3 1,3,5-Trioxane 5.740 7.020 -1.279
C3H6 Cyclopropane 4.371 5.640 -1.269
CH3COCH3 Acetone 5.002 6.270 -1.267
C2H5CN ethyl cyanide 4.977 6.240 -1.263
HCl Hydrogen chloride 1.253 2.515 -1.261
CH3COOH Acetic acid 3.891 5.149 -1.258
CH3OCH3 Dimethyl ether 3.906 5.160 -1.254
N2H4 Hydrazine 2.211 3.460 -1.249
CHF2Cl difluorochloromethane 3.192 4.440 -1.248
C3H7OH 1-Propanol 5.427 6.670 -1.243
C2H4 Ethylene 2.946 4.188 -1.242
CH3CHOHCH3 Isopropyl alcohol 5.432 6.670 -1.238
CH3CH2OH Ethanol 3.889 5.112 -1.223
PH3 Phosphine 3.050 4.237 -1.187
CH2CCH2 allene 4.511 5.690 -1.179
CHONH2 formamide 2.914 4.080 -1.166
CHONH2 formamide 2.914 4.080 -1.165
CHONH2 formamide 2.914 4.080 -1.165
C2N2 Cyanogen 3.855 5.015 -1.160
O3 Ozone 1.930 3.079 -1.149
CH3OCHO methyl formate 3.910 5.050 -1.140
CH3NO2 Methane, nitro- 3.666 4.800 -1.133
C2H4O Ethylene oxide 3.360 4.431 -1.071
N(CH3)3 Trimethylamine 6.016 7.076 -1.060
Ar Argon atom 0.605 1.664 -1.059
SO2 Sulfur dioxide 2.849 3.882 -1.033
CH3COCH3 Acetone 5.242 6.270 -1.028
CH3NHCH3 Dimethylamine 4.423 5.447 -1.024
B Boron atom 2.017 3.030 -1.013
SF6 Sulfur Hexafluoride 3.485 4.490 -1.005
CH3CF3 Ethane, 1,1,1-trifluoro- 3.410 4.400 -0.989
C3H8 Propane 4.950 5.921 -0.972
NO2 Nitrogen dioxide 1.940 2.910 -0.970
CH3NH2 methyl amine 2.802 3.754 -0.951
HCOOH Formic acid 2.394 3.319 -0.925
C2H6 Ethane 3.323 4.226 -0.903
CH3OH Methyl alcohol 2.311 3.210 -0.899
NH3 Ammonia 1.210 2.103 -0.893
CH3CN Acetonitrile 3.403 4.280 -0.877
N2O Nitrous oxide 2.122 2.998 -0.876
NF3 Nitrogen trifluoride 1.942 2.810 -0.867
HCN Hydrogen cyanide 1.748 2.593 -0.845
H2CO Formaldehyde 1.934 2.770 -0.835
C5H8 Spiropentane 7.215 8.049 -0.834
CHF3 Methane, trifluoro- 1.968 2.801 -0.833
SiF4 Silicon tetrafluoride 2.488 3.319 -0.832
C2H6 Ethane 3.395 4.226 -0.831
CF4 Carbon tetrafluoride 1.994 2.824 -0.831
CH2F2 Methane, difluoro- 1.934 2.761 -0.827
CH3CHO Acetaldehyde 3.511 4.278 -0.767
C3H2N2 Malononitrile 5.030 5.790 -0.759
C Carbon atom 1.006 1.760 -0.754
C5H12 Butane, 2-methyl- 8.021 8.770 -0.749
BF3 Borane, trifluoro- 1.674 2.420 -0.746
H2O Water 0.757 1.501 -0.744
PF5 Phosphorus pentafluoride 2.932 3.650 -0.718
CO2 Carbon dioxide 1.844 2.507 -0.664
CH3F Methyl fluoride 1.892 2.540 -0.648
CH3F Methyl fluoride 1.892 2.540 -0.648
CH4 Methane 1.833 2.448 -0.615
O2 Oxygen diatomic 0.964 1.562 -0.598
O2 Oxygen diatomic 0.964 1.562 -0.598
FCN Cyanogen fluoride 1.958 2.550 -0.592
NO Nitric oxide 1.127 1.698 -0.571
CO Carbon monoxide 1.416 1.953 -0.538
O2 Oxygen diatomic 1.033 1.562 -0.528
N Nitrogen atom 0.606 1.100 -0.494
O Oxygen atom 0.354 0.802 -0.448
N2 Nitrogen diatomic 1.269 1.710 -0.441
N2 Nitrogen diatomic 1.269 1.710 -0.441
F2 Fluorine diatomic 0.774 1.160 -0.386
HF Hydrogen fluoride 0.418 0.800 -0.382
Be Beryllium atom 5.396 5.600 -0.204
C10H8 Azulene 15.956 15.520 0.436
MgO magnesium oxide 7.285 1.750 5.535
CaO Calcium monoxide 12.467 2.841 9.626