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

Comparison of polarizabilities for B3LYPultrafine/6-31G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.710    
NaLi lithium sodium 30.858 39.999 -9.142
CH3CHClCH2CH3 Butane, 2-chloro- 7.858 12.499 -4.641
C16H10 Pyrene 25.273 29.720 -4.447
C14H10 Anthracene 22.897 26.700 -3.803
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.903 11.301 -3.397
PBr3 Phosphorus tribromide 11.209 14.380 -3.171
(CH3)3CC(CH3)3 tetramethylbutane 12.479 15.610 -3.131
CSe2 Carbon diselenide 8.293 11.269 -2.977
C5H12O 1-Pentanol 8.640 11.581 -2.940
PCl3 Phosphorus trichloride 7.747 10.634 -2.887
SiCl4 Silane, tetrachloro- 8.461 11.269 -2.809
CH2CHCHCH2 1,3-Butadiene 6.092 8.881 -2.789
C9H20 Nonane 14.623 17.370 -2.748
C10H8 naphthalene 14.655 17.400 -2.745
CH2ClCHCl2 1,1,2-trichloroethane 7.520 10.260 -2.740
BCl3 Borane, trichloro- 5.969 8.700 -2.731
GeCl4 Germanium Tetrachloride 9.765 12.490 -2.726
AsCl3 Arsenous trichloride 8.682 11.370 -2.688
CCl3CHO trichloroacetaldehyde 7.909 10.500 -2.592
C6H15N triethylamine 10.831 13.380 -2.548
CCl4 Carbon tetrachloride 7.471 10.002 -2.531
CS2 Carbon disulfide 6.224 8.749 -2.525
CH3CCl3 Ethane, 1,1,1-trichloro- 7.605 10.120 -2.514
C5H11Cl Pentane, 1-chloro- 9.541 12.000 -2.459
C6H5CHCH2 Styrene 12.021 14.409 -2.388
C6H5CHO benzaldehyde 10.430 12.800 -2.371
CH2CHCHCH2 1,3-Butadiene 6.538 8.881 -2.343
CH2Cl2 Methylene chloride 4.376 6.659 -2.283
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.146 8.401 -2.254
C8H18 Octane 12.985 15.239 -2.254
CHCl3 Chloroform 5.900 8.129 -2.230
CHClCCl2 Trichloroethylene 7.521 9.751 -2.230
C5H12 Propane, 2,2-dimethyl- 8.013 10.240 -2.226
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.825 8.030 -2.205
CFCl3 Trichloromonofluoromethane 6.067 8.249 -2.183
C6H4Cl2 1,3-dichlorobenzene 11.564 13.729 -2.165
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.026 8.150 -2.125
C6H5OH phenol 8.788 10.909 -2.121
Si2H6 disilane 7.299 9.410 -2.111
C6H12 hex-1-ene 9.549 11.650 -2.101
C6H5Cl chlorobenzene 9.774 11.861 -2.087
C6H5NH2 aniline 9.495 11.581 -2.086
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.922 8.000 -2.079
CH3CHCl2 Ethane, 1,1-dichloro- 6.083 8.161 -2.078
CHFCl2 fluorodichloromethane 4.558 6.611 -2.052
C6H5F Fluorobenzene 8.168 10.200 -2.032
C5H5N Pyridine 7.477 9.493 -2.016
C6H10 1-Hexyne 8.888 10.900 -2.012
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.880 9.879 -1.999
CH2CCl2 Ethene, 1,1-dichloro- 5.870 7.830 -1.960
C6H5CH3 toluene 9.906 11.861 -1.955
CCl2O Phosgene 4.848 6.790 -1.942
C3H7OC3H7 di-n-propyl ether 10.279 12.219 -1.941
CH3CH2Cl Ethyl chloride 4.658 6.590 -1.932
C2H6O2S Dimethyl sulfone 6.483 8.401 -1.917
CH3SCH3 Dimethyl sulfide 5.633 7.550 -1.917
C5H12O Propane, 1-ethoxy- 8.777 10.680 -1.903
C4H5N Pyrrole 6.043 7.940 -1.896
C6H14 Hexane 9.734 11.630 -1.895
C6H6 Benzene 8.078 9.959 -1.881
Cl2 Chlorine diatomic 2.730 4.610 -1.880
Cl2 Chlorine diatomic 2.730 4.610 -1.880
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.126 8.000 -1.874
C5H10 2-Pentene, (E)- 7.977 9.839 -1.862
C3H7OC3H7 di-n-propyl ether 10.380 12.219 -1.840
CH3CH2SH ethanethiol 5.544 7.380 -1.836
C5H10O 3-Pentanone 8.098 9.930 -1.832
C2H4S Thiirane 5.080 6.910 -1.830
CH2CHCH2CH2CH3 1-pentene 7.824 9.650 -1.825
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.688 6.499 -1.812
CH3CH2SH ethanethiol 5.582 7.380 -1.798
CH3CH(NH2)CH3 2-Propanamine 5.980 7.769 -1.790
C5H10O 2-Pentanone 8.147 9.930 -1.783
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.717 6.499 -1.782
C3H8O2 Methane, dimethoxy- 5.936 7.700 -1.764
C5H12 Pentane 8.125 9.879 -1.755
C4H10O Methyl propyl ether 7.106 8.860 -1.754
C4H4O Furan 5.486 7.230 -1.744
CH2ClCH2OH 2-Chloroethanol 5.149 6.880 -1.731
NH2CH2CH2CH3 1-Propanamine 5.972 7.700 -1.727
CF2Cl2 difluorodichloromethane 4.643 6.370 -1.727
C5H11N Piperidine 8.608 10.320 -1.712
C6H5NO2 Nitrobenzene 10.548 12.259 -1.711
C5H10 Cyclopentane 7.462 9.170 -1.707
C5H8O Cyclopentanone 7.547 9.250 -1.703
CH3SOCH3 Dimethyl sulfoxide 6.306 7.969 -1.663
CH3COCH2CH3 2-Butanone 6.551 8.190 -1.640
C4H4S Thiophene 7.410 9.010 -1.600
C3H8O2 Methane, dimethoxy- 6.112 7.700 -1.587
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.294 7.880 -1.586
CHOCHCHCH3 2-Butenal 6.922 8.500 -1.578
CH3CCH propyne 3.974 5.550 -1.576
C4H6O2 2,3-Butanedione 6.626 8.201 -1.575
C4H10O 2-Butanol, (.+/-.)- 6.995 8.570 -1.575
CHOCH2CH2CH3 Butanal 6.610 8.180 -1.570
C3H7NO dimethylformamide 6.259 7.809 -1.551
C3H7NO dimethylformamide 6.259 7.809 -1.551
CH3CCCH3 2-Butyne 5.935 7.480 -1.545
C4H10O Ethoxy ethane 7.186 8.730 -1.543
CH2CHCH2CH3 1-Butene 6.288 7.830 -1.542
CH3CH2CH2CH3 Butane 6.484 8.020 -1.536
C4H2 Diacetylene 5.277 6.811 -1.533
C4H2 Diacetylene 5.277 6.811 -1.533
C2H5SC2H5 Diethyl sulfide 9.021 10.549 -1.529
C4H10O 1-Butanol 7.041 8.570 -1.528
CH3CH2COOH Propanoic Acid 5.449 6.960 -1.512
CH3CH(CH3)CH3 Isobutane 6.500 8.009 -1.509
CH3CH(CH3)CH3 Isobutane 6.500 8.009 -1.509
C3H8O3 1,2,3-Propanetriol 6.355 7.860 -1.505
C4H4O2 2-Oxetanone, 4-methylene- 6.503 8.000 -1.498
C5H9N Propanenitrile, 2,2-dimethyl- 8.098 9.591 -1.493
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.556 8.049 -1.493
CH3CH2CH2CH3 Butane 6.534 8.020 -1.486
C4H8O2 Ethyl acetate 7.146 8.620 -1.474
SiH4 Silane 3.317 4.777 -1.461
SiH4 Silane 3.317 4.777 -1.461
H2S Hydrogen sulfide 2.170 3.631 -1.460
H2S Hydrogen sulfide 2.170 3.631 -1.460
CH3CH2NH2 Ethylamine 4.421 5.870 -1.448
CF3Br Bromotrifluoromethane 4.216 5.650 -1.434
CH3CHCHCH3 2-Butene, (E)- 6.449 7.880 -1.432
CH3Cl Methyl chloride 2.984 4.416 -1.432
PF3 Phosphorus trifluoride 2.983 4.414 -1.431
C4H8O Furan, tetrahydro- 6.455 7.880 -1.426
OCS Carbonyl sulfide 3.670 5.090 -1.420
C3H7ONO Propyl nitrite 7.090 8.500 -1.410
CH2CHCHO Acrolein 4.971 6.379 -1.408
C4H8O2 1,4-Dioxane 7.039 8.430 -1.391
CF3Cl Methane, chlorotrifluoro- 3.268 4.650 -1.382
CH2FCl fluorochloromethane 3.138 4.509 -1.371
CH2CO Ketene 3.034 4.400 -1.366
C2H6O2 1,2-Ethanediol 4.364 5.710 -1.346
CH2CHCH3 Propene 4.655 5.990 -1.335
C2H2 Acetylene 2.152 3.487 -1.335
C4H5N (E)-2-Butenenitrile 6.868 8.201 -1.332
C3H7ONO Propyl nitrite 7.168 8.500 -1.332
CH3CH2CHO Propanal 5.028 6.350 -1.321
CH3COOCH3 methyl acetate 5.507 6.811 -1.304
HCOOC2H5 Ethyl formate 5.581 6.880 -1.299
C3H5Cl 1-Propene, 3-chloro- 6.122 7.400 -1.279
C3H6 Cyclopropane 4.385 5.640 -1.255
HCl Hydrogen chloride 1.264 2.515 -1.251
HCl Hydrogen chloride 1.264 2.515 -1.251
CH3COCH3 Acetone 5.023 6.270 -1.247
CH3CONH2 Acetamide 4.424 5.670 -1.245
C2H4 Ethylene 2.949 4.188 -1.239
C2H4 Ethylene 2.949 4.188 -1.239
CH3OCH3 Dimethyl ether 3.932 5.160 -1.227
CH3COOH Acetic acid 3.924 5.149 -1.226
C3H6O3 1,3,5-Trioxane 5.804 7.020 -1.216
C3H7OH 1-Propanol 5.457 6.670 -1.212
CH3CHOHCH3 Isopropyl alcohol 5.460 6.670 -1.210
N2H4 Hydrazine 2.255 3.460 -1.205
CHF2Cl difluorochloromethane 3.236 4.440 -1.204
CH3CH2OH Ethanol 3.911 5.112 -1.201
PH3 Phosphine 3.043 4.237 -1.193
PH3 Phosphine 3.043 4.237 -1.193
SeF6 Selenium hexafluoride 4.152 5.320 -1.168
CH2CCH2 allene 4.527 5.690 -1.163
C2N2 Cyanogen 3.859 5.015 -1.155
C2N2 Cyanogen 3.859 5.015 -1.155
O3 Ozone 1.945 3.079 -1.134
CHONH2 formamide 2.948 4.080 -1.131
CHONH2 formamide 2.949 4.080 -1.131
CHONH2 formamide 2.949 4.080 -1.131
CH3NO2 Methane, nitro- 3.695 4.800 -1.105
CH3OCHO methyl formate 3.947 5.050 -1.103
C2H4O Ethylene oxide 3.380 4.431 -1.050
N(CH3)3 Trimethylamine 6.055 7.076 -1.021
SO2 Sulfur dioxide 2.872 3.882 -1.011
CH3NHCH3 Dimethylamine 4.450 5.447 -0.997
CH3CF3 Ethane, 1,1,1-trifluoro- 3.433 4.400 -0.967
C3H8 Propane 4.958 5.921 -0.964
CH3NH2 methyl amine 2.823 3.754 -0.930
CH3NH2 methyl amine 2.823 3.754 -0.930
NO2 Nitrogen dioxide 1.982 2.910 -0.928
NO2 Nitrogen dioxide 1.982 2.910 -0.928
SF6 Sulfur Hexafluoride 3.576 4.490 -0.914
HCOOH Formic acid 2.419 3.319 -0.901
C2H6 Ethane 3.327 4.226 -0.899
CH3OH Methyl alcohol 2.327 3.210 -0.882
CH3OH Methyl alcohol 2.328 3.210 -0.882
CH3CN Acetonitrile 3.404 4.280 -0.876
NH3 Ammonia 1.230 2.103 -0.872
NH3 Ammonia 1.230 2.103 -0.872
N2O Nitrous oxide 2.126 2.998 -0.872
N2O Nitrous oxide 2.126 2.998 -0.872
HCN Hydrogen cyanide 1.744 2.593 -0.849
HCN Hydrogen cyanide 1.744 2.593 -0.849
H2CO Formaldehyde 1.939 2.770 -0.831
C2H6 Ethane 3.397 4.226 -0.829
GeF4 Germanium tetrafluoride 3.221 4.050 -0.829
NF3 Nitrogen trifluoride 1.992 2.810 -0.817
CHF3 Methane, trifluoro- 1.986 2.801 -0.815
CH2F2 Methane, difluoro- 1.946 2.761 -0.815
CF4 Carbon tetrafluoride 2.014 2.824 -0.810
SiF4 Silicon tetrafluoride 2.516 3.319 -0.803
C5H8 Spiropentane 7.253 8.049 -0.797
CH3CHO Acetaldehyde 3.524 4.278 -0.755
C3H2N2 Malononitrile 5.037 5.790 -0.753
BF3 Borane, trifluoro- 1.688 2.420 -0.732
H2O Water 0.773 1.501 -0.728
C5H12 Butane, 2-methyl- 8.045 8.770 -0.725
PF5 Phosphorus pentafluoride 2.972 3.650 -0.677
CO2 Carbon dioxide 1.850 2.507 -0.657
CO2 Carbon dioxide 1.850 2.507 -0.657
CH3F Methyl fluoride 1.897 2.540 -0.643
CH3F Methyl fluoride 1.897 2.540 -0.642
CH4 Methane 1.830 2.448 -0.618
O2 Oxygen diatomic 0.967 1.562 -0.595
FCN Cyanogen fluoride 1.961 2.550 -0.589
NO Nitric oxide 1.126 1.698 -0.573
NO Nitric oxide 1.126 1.698 -0.573
CO Carbon monoxide 1.411 1.953 -0.542
CO Carbon monoxide 1.411 1.953 -0.542
O2 Oxygen diatomic 1.031 1.562 -0.531
O2 Oxygen diatomic 1.031 1.562 -0.531
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
F2 Fluorine diatomic 0.782 1.160 -0.379
F2 Fluorine diatomic 0.782 1.160 -0.379
HF Hydrogen fluoride 0.423 0.800 -0.377
HF Hydrogen fluoride 0.423 0.800 -0.377
CO Carbon monoxide 1.642 1.953 -0.311
C10H8 Azulene 16.069 15.520 0.549
MgO magnesium oxide 7.031 1.750 5.281