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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B1B95/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.638    
NaLi lithium sodium 33.320 39.999 -6.680
Li Lithium atom 20.324 24.330 -4.006
CH3CHClCH2CH3 Butane, 2-chloro- 9.050 12.499 -3.449
C16H10 Pyrene 27.448 29.720 -2.272
PBr3 Phosphorus tribromide 12.118 14.380 -2.262
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.096 11.301 -2.205
CHBr3 bromoform 9.866 11.840 -1.974
CSe2 Carbon diselenide 9.296 11.269 -1.973
PCl3 Phosphorus trichloride 8.669 10.634 -1.964
CH2CHCHCH2 1,3-Butadiene 7.029 8.881 -1.852
AsCl3 Arsenous trichloride 9.518 11.370 -1.852
CS2 Carbon disulfide 6.930 8.749 -1.818
C5H12O 1-Pentanol 9.826 11.581 -1.754
GeCl4 Germanium Tetrachloride 10.816 12.490 -1.675
C14H10 Anthracene 25.052 26.700 -1.648
BCl3 Borane, trichloro- 7.066 8.700 -1.634
CCl3CHO trichloroacetaldehyde 8.951 10.500 -1.549
CH2ClCHCl2 1,1,2-trichloroethane 8.754 10.260 -1.506
Na Sodium atom 22.633 24.110 -1.476
CH2Cl2 Methylene chloride 5.198 6.659 -1.461
(CH3)3CC(CH3)3 tetramethylbutane 14.193 15.610 -1.417
CCl4 Carbon tetrachloride 8.611 10.002 -1.391
SiCl4 Silane, tetrachloro- 9.898 11.269 -1.371
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.039 8.401 -1.362
CH2CHCHCH2 1,3-Butadiene 7.520 8.881 -1.360
CH3CCl3 Ethane, 1,1,1-trichloro- 8.785 10.120 -1.335
CHFCl2 fluorodichloromethane 5.291 6.611 -1.320
CFCl3 Trichloromonofluoromethane 6.960 8.249 -1.289
CCl2O Phosgene 5.509 6.790 -1.280
Cl2 Chlorine diatomic 3.356 4.610 -1.254
Cl2 Chlorine diatomic 3.356 4.610 -1.254
CHCl3 Chloroform 6.892 8.129 -1.238
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.794 8.030 -1.236
BrCN Cyanogen bromide 4.599 5.824 -1.225
Br2 Bromine diatomic 5.218 6.431 -1.213
PF3 Phosphorus trifluoride 3.223 4.414 -1.191
C2H6O2S Dimethyl sulfone 7.220 8.401 -1.180
H2Se Hydrogen selenide 3.598 4.770 -1.172
C2H4S Thiirane 5.740 6.910 -1.170
C6H5OCH3 Anisole 11.950 13.100 -1.150
C10H8 naphthalene 16.254 17.400 -1.146
CH3Br methyl bromide 4.490 5.610 -1.120
CH3CH2Cl Ethyl chloride 5.470 6.590 -1.120
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.047 8.150 -1.103
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.404 6.499 -1.095
C5H11Cl Pentane, 1-chloro- 10.920 12.000 -1.080
CHClCCl2 Trichloroethylene 8.680 9.751 -1.071
CH3CHCl2 Ethane, 1,1-dichloro- 7.096 8.161 -1.065
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.435 6.499 -1.064
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.939 8.000 -1.061
HBr hydrogen bromide 2.568 3.616 -1.047
CH3SCH3 Dimethyl sulfide 6.503 7.550 -1.047
CF2Cl2 difluorodichloromethane 5.326 6.370 -1.044
S Sulfur atom 1.857 2.900 -1.043
C5H12 Propane, 2,2-dimethyl- 9.238 10.240 -1.001
C5H5N Pyridine 8.498 9.493 -0.996
CF3Br Bromotrifluoromethane 4.661 5.650 -0.989
O3 Ozone 2.090 3.079 -0.989
SeF6 Selenium hexafluoride 4.338 5.320 -0.982
C6H5F Fluorobenzene 9.223 10.200 -0.977
C6H5OH phenol 9.948 10.909 -0.961
C6H15N triethylamine 12.421 13.380 -0.958
CH2CCl2 Ethene, 1,1-dichloro- 6.878 7.830 -0.952
C6H5CHCH2 Styrene 13.458 14.409 -0.952
CH3CH2SH ethanethiol 6.440 7.380 -0.939
OCS Carbonyl sulfide 4.158 5.090 -0.932
C2H8N2 Ethylenediamine 6.288 7.200 -0.912
CF3Cl Methane, chlorotrifluoro- 3.744 4.650 -0.906
C6H10O cyclohexanone 10.166 11.061 -0.895
CH2ClCH2OH 2-Chloroethanol 5.987 6.880 -0.893
CH3CH2SH ethanethiol 6.498 7.380 -0.882
C4H5N Pyrrole 7.061 7.940 -0.879
H2S Hydrogen sulfide 2.755 3.631 -0.876
H2S Hydrogen sulfide 2.755 3.631 -0.876
C6H4O2 parabenzoquinone 10.357 11.229 -0.873
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.129 8.000 -0.872
C4H4O Furan 6.361 7.230 -0.869
Cl Chlorine atom 1.311 2.180 -0.869
Cl Chlorine atom 1.311 2.180 -0.869
CH2FCl fluorochloromethane 3.671 4.509 -0.839
CH3CH(NH2)CH3 2-Propanamine 6.931 7.769 -0.838
C5H8O Cyclopentanone 8.421 9.250 -0.829
C9H20 Nonane 16.546 17.370 -0.824
CH3SOCH3 Dimethyl sulfoxide 7.152 7.969 -0.818
CH3Cl Methyl chloride 3.605 4.416 -0.810
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.076 9.879 -0.803
CH2CO Ketene 3.597 4.400 -0.803
NH2CH2CH2CH3 1-Propanamine 6.903 7.700 -0.796
C6H5NH2 aniline 10.785 11.581 -0.796
SF6 Sulfur Hexafluoride 3.705 4.490 -0.785
SO2 Sulfur dioxide 3.118 3.882 -0.765
CH3CCH propyne 4.790 5.550 -0.760
C6H6 Benzene 9.199 9.959 -0.760
HCl Hydrogen chloride 1.760 2.515 -0.754
HCl Hydrogen chloride 1.760 2.515 -0.754
CH3CH2COOH Propanoic Acid 6.209 6.960 -0.751
C6H12 hex-1-ene 10.900 11.650 -0.751
C5H10O 3-Pentanone 9.185 9.930 -0.745
C5H10 2-Pentene, (E)- 9.096 9.839 -0.744
C6H5Cl chlorobenzene 11.128 11.861 -0.733
CH3COCH2CH3 2-Butanone 7.463 8.190 -0.727
NO2 Nitrogen dioxide 2.185 2.910 -0.726
NO2 Nitrogen dioxide 2.185 2.910 -0.726
NO2 Nitrogen dioxide 2.185 2.910 -0.726
C4H4O2 2-Oxetanone, 4-methylene- 7.276 8.000 -0.725
C4H6O2 2,3-Butanedione 7.482 8.201 -0.718
C4H10O Methyl propyl ether 8.143 8.860 -0.717
N2H4 Hydrazine 2.749 3.460 -0.711
NF3 Nitrogen trifluoride 2.101 2.810 -0.708
CHF2Cl difluorochloromethane 3.731 4.440 -0.708
CHOCHCHCH3 2-Butenal 7.796 8.500 -0.704
C5H10 Cyclopentane 8.467 9.170 -0.703
CH3CH2NH2 Ethylamine 5.168 5.870 -0.702
C2H6O2 1,2-Ethanediol 5.013 5.710 -0.697
CH2CHCHO Acrolein 5.686 6.379 -0.694
C5H10O 2-Pentanone 9.245 9.930 -0.684
CH2CHCH2CH2CH3 1-pentene 8.966 9.650 -0.684
Ar Argon atom 0.984 1.664 -0.680
C2N2 Cyanogen 4.340 5.015 -0.675
C2N2 Cyanogen 4.340 5.015 -0.675
C3H8O2 Methane, dimethoxy- 7.029 7.700 -0.671
CH3NO2 Methane, nitro- 4.131 4.800 -0.669
CHOCH2CH2CH3 Butanal 7.514 8.180 -0.666
C5H11N Piperidine 9.655 10.320 -0.664
C3H7NO dimethylformamide 7.150 7.809 -0.659
C3H7NO dimethylformamide 7.150 7.809 -0.659
C6H5CH3 toluene 11.202 11.861 -0.659
C6H5NO2 Nitrobenzene 11.602 12.259 -0.657
C5H12O Propane, 1-ethoxy- 10.023 10.680 -0.656
CH3COOH Acetic acid 4.493 5.149 -0.656
GeF4 Germanium tetrafluoride 3.405 4.050 -0.645
C5H11N Piperidine 9.676 10.320 -0.644
N2O Nitrous oxide 2.358 2.998 -0.640
N2O Nitrous oxide 2.358 2.998 -0.640
C3H8O3 1,2,3-Propanetriol 7.220 7.860 -0.640
C2H2 Acetylene 2.848 3.487 -0.639
C4H8O Furan, tetrahydro- 7.242 7.880 -0.638
C4H4S Thiophene 8.374 9.010 -0.635
C2H4 Ethylene 3.552 4.188 -0.635
C2H4 Ethylene 3.552 4.188 -0.635
C3H7ONO Propyl nitrite 7.866 8.500 -0.634
CH3CCCH3 2-Butyne 6.847 7.480 -0.633
C6H10 1-Hexyne 10.269 10.900 -0.632
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.424 8.049 -0.626
CHONH2 formamide 3.455 4.080 -0.624
CHONH2 formamide 3.456 4.080 -0.624
CHONH2 formamide 3.456 4.080 -0.624
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.269 7.880 -0.612
C2H4O Ethylene oxide 3.820 4.431 -0.611
C3H6 Cyclopropane 5.034 5.640 -0.606
CH3CH2CHO Propanal 5.749 6.350 -0.600
C5H12 Pentane 9.293 9.879 -0.586
CH3CH2OH Ethanol 4.527 5.112 -0.585
C6H4Cl2 1,3-dichlorobenzene 13.147 13.729 -0.583
CH3OCH3 Dimethyl ether 4.587 5.160 -0.572
CH3CH2CH2CH3 Butane 7.447 8.020 -0.572
C4H8O2 1,4-Dioxane 7.860 8.430 -0.570
Si2H6 disilane 8.841 9.410 -0.568
C4H10O 2-Butanol, (.+/-.)- 8.011 8.570 -0.558
CHF3 Methane, trifluoro- 2.246 2.801 -0.554
HCOOC2H5 Ethyl formate 6.327 6.880 -0.553
CH2CHCH3 Propene 5.438 5.990 -0.552
CH2F2 Methane, difluoro- 2.209 2.761 -0.552
CF4 Carbon tetrafluoride 2.274 2.824 -0.551
CH3COOCH3 methyl acetate 6.267 6.811 -0.544
CH3OCHO methyl formate 4.510 5.050 -0.540
C6H14 Hexane 11.092 11.630 -0.537
C3H7OC3H7 di-n-propyl ether 11.683 12.219 -0.536
CH2CHCH2CH3 1-Butene 7.296 7.830 -0.534
C3H7ONO Propyl nitrite 7.968 8.500 -0.532
C4H10O 1-Butanol 8.039 8.570 -0.531
C4H8O2 Ethyl acetate 8.093 8.620 -0.527
HCOOH Formic acid 2.804 3.319 -0.515
O2 Oxygen diatomic 1.049 1.562 -0.513
CH3CF3 Ethane, 1,1,1-trifluoro- 3.887 4.400 -0.512
CH3COCH3 Acetone 5.758 6.270 -0.511
CH3CONH2 Acetamide 5.159 5.670 -0.510
H2CO Formaldehyde 2.260 2.770 -0.510
CH3CH2CH2CH3 Butane 7.517 8.020 -0.502
CH3CH(CH3)CH3 Isobutane 7.508 8.009 -0.501
CH3CH(CH3)CH3 Isobutane 7.508 8.009 -0.501
B Boron atom 2.530 3.030 -0.500
SiF4 Silicon tetrafluoride 2.825 3.319 -0.495
C Carbon atom 1.268 1.760 -0.492
C3H6O3 1,3,5-Trioxane 6.528 7.020 -0.491
NH3 Ammonia 1.613 2.103 -0.489
NH3 Ammonia 1.613 2.103 -0.489
C4H10O Ethoxy ethane 8.241 8.730 -0.489
C4H5N (E)-2-Butenenitrile 7.714 8.201 -0.486
CH3CHCHCH3 2-Butene, (E)- 7.400 7.880 -0.481
C7H16 heptane 12.899 13.371 -0.472
H2O Water 1.037 1.501 -0.464
HCN Hydrogen cyanide 2.131 2.593 -0.463
HCN Hydrogen cyanide 2.131 2.593 -0.463
CH3OH Methyl alcohol 2.749 3.210 -0.461
CH3OH Methyl alcohol 2.749 3.210 -0.461
C5H9N Propanenitrile, 2,2-dimethyl- 9.149 9.591 -0.442
O2 Oxygen diatomic 1.121 1.562 -0.441
O2 Oxygen diatomic 1.121 1.562 -0.441
C8H18 Octane 14.800 15.239 -0.440
PF5 Phosphorus pentafluoride 3.215 3.650 -0.435
NO Nitric oxide 1.274 1.698 -0.424
NO Nitric oxide 1.274 1.698 -0.424
BF3 Borane, trifluoro- 1.999 2.420 -0.421
C3H7OC3H7 di-n-propyl ether 11.808 12.219 -0.412
CH3NH2 methyl amine 3.347 3.754 -0.406
CH3NH2 methyl amine 3.347 3.754 -0.406
O Oxygen atom 0.397 0.802 -0.405
CO2 Carbon dioxide 2.112 2.507 -0.395
CO2 Carbon dioxide 2.112 2.507 -0.395
H Hydrogen atom 0.281 0.667 -0.386
H Hydrogen atom 0.281 0.667 -0.386
N Nitrogen atom 0.716 1.100 -0.384
CH2CCH2 allene 5.309 5.690 -0.381
CH3CHOHCH3 Isopropyl alcohol 6.291 6.670 -0.379
SiH4 Silane 4.401 4.777 -0.377
SiH4 Silane 4.401 4.777 -0.377
C4H2 Diacetylene 6.437 6.811 -0.374
C4H2 Diacetylene 6.437 6.811 -0.374
C3H7OH 1-Propanol 6.302 6.670 -0.368
F2 Fluorine diatomic 0.797 1.160 -0.364
F2 Fluorine diatomic 0.797 1.160 -0.364
CH3CN Acetonitrile 3.928 4.280 -0.352
CH3F Methyl fluoride 2.201 2.540 -0.339
CH3F Methyl fluoride 2.201 2.540 -0.339
PH3 Phosphine 3.905 4.237 -0.331
PH3 Phosphine 3.905 4.237 -0.331
S Sulfur atom 2.573 2.900 -0.327
C3H5Cl 1-Propene, 3-chloro- 7.077 7.400 -0.324
F Fluorine atom 0.240 0.557 -0.317
F Fluorine atom 0.240 0.557 -0.317
CO Carbon monoxide 1.668 1.953 -0.285
CO Carbon monoxide 1.668 1.953 -0.285
N2 Nitrogen diatomic 1.427 1.710 -0.283
N2 Nitrogen diatomic 1.427 1.710 -0.283
N2 Nitrogen diatomic 1.427 1.710 -0.283
FCN Cyanogen fluoride 2.275 2.550 -0.275
FCN Cyanogen fluoride 2.275 2.550 -0.275
C2H6 Ethane 3.952 4.226 -0.274
HF Hydrogen fluoride 0.531 0.800 -0.269
HF Hydrogen fluoride 0.531 0.800 -0.269
C6H5CN phenyl cyanide 11.720 11.981 -0.260
C2H5SC2H5 Diethyl sulfide 10.294 10.549 -0.255
CH3NHCH3 Dimethylamine 5.195 5.447 -0.252
C2H6 Ethane 3.992 4.226 -0.234
CH3CHO Acetaldehyde 4.066 4.278 -0.212
CH4 Methane 2.241 2.448 -0.207
CH4 Methane 2.242 2.448 -0.206
HD Deuterium hydride 0.595 0.791 -0.196
H2 Hydrogen diatomic 0.595 0.787 -0.192
H2 Hydrogen diatomic 0.595 0.787 -0.192
D2 Deuterium diatomic 0.595 0.783 -0.188
C3H8 Propane 5.752 5.921 -0.169
He Helium atom 0.095 0.208 -0.113
C3H2N2 Malononitrile 5.682 5.790 -0.108
H2+ Hydrogen cation 0.405 0.469 -0.064
CO Carbon monoxide 1.892 1.953 -0.061
N(CH3)3 Trimethylamine 7.069 7.076 -0.007
C5H8 Spiropentane 8.163 8.049 0.114
C5H12 Butane, 2-methyl- 9.225 8.770 0.455
Be Beryllium atom 6.127 5.600 0.527
Be Beryllium atom 6.127 5.600 0.527
C10H8 Azulene 17.773 15.520 2.253
MgO magnesium oxide 7.558 1.750 5.808