National Institute of Standards and Technology
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 TPSSh/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.691    
NaLi lithium sodium 35.410 39.999 -4.589
CH3CHClCH2CH3 Butane, 2-chloro- 9.197 12.499 -3.302
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.257 11.301 -2.044
PBr3 Phosphorus tribromide 12.381 14.380 -1.999
CSe2 Carbon diselenide 9.353 11.269 -1.917
CS2 Carbon disulfide 6.963 8.749 -1.786
PCl3 Phosphorus trichloride 8.850 10.634 -1.783
CHBr3 bromoform 10.086 11.840 -1.754
TiCl4 Titanium tetrachloride 13.256 15.001 -1.745
AsCl3 Arsenous trichloride 9.711 11.370 -1.659
C16H10 Pyrene 28.130 29.720 -1.590
C5H12O 1-Pentanol 10.018 11.581 -1.563
BCl3 Borane, trichloro- 7.162 8.700 -1.538
GeCl4 Germanium Tetrachloride 11.036 12.490 -1.454
CH2Cl2 Methylene chloride 5.284 6.659 -1.376
CH2ClCHCl2 1,1,2-trichloroethane 8.902 10.260 -1.358
CCl3CHO trichloroacetaldehyde 9.199 10.500 -1.301
Cl2 Chlorine diatomic 3.385 4.610 -1.225
CH2CHCHCH2 1,3-Butadiene 7.660 8.881 -1.221
SiCl4 Silane, tetrachloro- 10.061 11.269 -1.209
CHFCl2 fluorodichloromethane 5.404 6.611 -1.207
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.207 8.401 -1.194
(CH3)3CC(CH3)3 tetramethylbutane 14.417 15.610 -1.193
CCl4 Carbon tetrachloride 8.812 10.002 -1.190
Br2 Bromine diatomic 5.256 6.431 -1.176
CCl2O Phosgene 5.633 6.790 -1.157
H2Se Hydrogen selenide 3.616 4.770 -1.154
CH3CCl3 Ethane, 1,1,1-trichloro- 8.966 10.120 -1.154
C14H10 Anthracene 25.562 26.700 -1.138
BrCN Cyanogen bromide 4.687 5.824 -1.137
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.896 8.030 -1.134
CFCl3 Trichloromonofluoromethane 7.122 8.249 -1.128
CHCl3 Chloroform 7.031 8.129 -1.098
PF3 Phosphorus trifluoride 3.321 4.414 -1.093
C2H4S Thiirane 5.818 6.910 -1.092
CH3Br methyl bromide 4.546 5.610 -1.064
CH3CH2Cl Ethyl chloride 5.551 6.590 -1.038
HBr hydrogen bromide 2.581 3.616 -1.034
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.511 6.499 -0.988
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.163 8.150 -0.988
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.536 6.499 -0.963
C2H6O2S Dimethyl sulfone 7.439 8.401 -0.962
O3 Ozone 2.125 3.079 -0.954
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.050 8.000 -0.950
CH3SCH3 Dimethyl sulfide 6.601 7.550 -0.949
CH3CHCl2 Ethane, 1,1-dichloro- 7.221 8.161 -0.939
CHClCCl2 Trichloroethylene 8.834 9.751 -0.917
CF2Cl2 difluorodichloromethane 5.458 6.370 -0.913
C6H5CHO benzaldehyde 11.888 12.800 -0.912
C6H5OCH3 Anisole 12.199 13.100 -0.901
CF3Br Bromotrifluoromethane 4.762 5.650 -0.888
OCS Carbonyl sulfide 4.203 5.090 -0.887
C5H11Cl Pentane, 1-chloro- 11.126 12.000 -0.874
C5H12 Propane, 2,2-dimethyl- 9.373 10.240 -0.866
H2S Hydrogen sulfide 2.770 3.631 -0.860
C5H5N Pyridine 8.643 9.493 -0.850
CH3CH2SH ethanethiol 6.531 7.380 -0.848
CH2CCl2 Ethene, 1,1-dichloro- 6.986 7.830 -0.844
C10H8 naphthalene 16.587 17.400 -0.813
C6H5F Fluorobenzene 9.394 10.200 -0.806
CF3Cl Methane, chlorotrifluoro- 3.846 4.650 -0.804
CH3CH2SH ethanethiol 6.593 7.380 -0.787
CH2ClCH2OH 2-Chloroethanol 6.108 6.880 -0.772
CH2FCl fluorochloromethane 3.740 4.509 -0.770
CH3Cl Methyl chloride 3.648 4.416 -0.768
C6H5OH phenol 10.149 10.909 -0.760
SeF6 Selenium hexafluoride 4.561 5.320 -0.759
C4H5N Pyrrole 7.182 7.940 -0.758
C4H4O Furan 6.475 7.230 -0.754
C2H8N2 Ethylenediamine 6.450 7.200 -0.750
CH2CO Ketene 3.650 4.400 -0.750
HCl Hydrogen chloride 1.770 2.515 -0.745
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.278 8.000 -0.723
C3H8O2 Methane, dimethoxy- 6.980 7.700 -0.719
CH3CH(NH2)CH3 2-Propanamine 7.063 7.769 -0.707
CH3CCH propyne 4.851 5.550 -0.699
NO2 Nitrogen dioxide 2.220 2.910 -0.691
C6H10O cyclohexanone 10.376 11.061 -0.685
SO2 Sulfur dioxide 3.200 3.882 -0.682
NH2CH2CH2CH3 1-Propanamine 7.040 7.700 -0.659
C5H8O Cyclopentanone 8.590 9.250 -0.659
C6H5CHCH2 Styrene 13.754 14.409 -0.656
C6H4O2 parabenzoquinone 10.575 11.229 -0.654
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.230 9.879 -0.650
C4H4N2O2 Uracil 9.440 10.090 -0.650
C3H7NO dimethylformamide 7.163 7.809 -0.646
CH3SOCH3 Dimethyl sulfoxide 7.339 7.969 -0.630
CHF2Cl difluorochloromethane 3.818 4.440 -0.622
Si2H6 disilane 8.790 9.410 -0.619
C6H6 Benzene 9.344 9.959 -0.616
N2H4 Hydrazine 2.845 3.460 -0.615
C2H2 Acetylene 2.877 3.487 -0.610
SF6 Sulfur Hexafluoride 3.884 4.490 -0.606
C5H10 2-Pentene, (E)- 9.237 9.839 -0.602
NF3 Nitrogen trifluoride 2.207 2.810 -0.602
N2O Nitrous oxide 2.396 2.998 -0.601
C5H10 Cyclopentane 8.569 9.170 -0.601
C2H4 Ethylene 3.592 4.188 -0.596
CH3CH2NH2 Ethylamine 5.275 5.870 -0.595
C6H5NH2 aniline 11.004 11.581 -0.577
CH3NO2 Methane, nitro- 4.225 4.800 -0.575
CH3COCH2CH3 2-Butanone 7.617 8.190 -0.573
CH2CHCHO Acrolein 5.806 6.379 -0.573
C2H6O2 1,2-Ethanediol 5.138 5.710 -0.572
C2N2 Cyanogen 4.446 5.015 -0.569
C6H12 hex-1-ene 11.087 11.650 -0.564
C6H12 hex-1-ene 11.087 11.650 -0.563
C4H10O Methyl propyl ether 8.299 8.860 -0.561
C5H10O 3-Pentanone 9.371 9.930 -0.558
C3H7NO dimethylformamide 7.253 7.809 -0.556
C3H7NO dimethylformamide 7.253 7.809 -0.556
C4H4O2 2-Oxetanone, 4-methylene- 7.447 8.000 -0.553
CH3COOH Acetic acid 4.609 5.149 -0.540
C6H5Cl chlorobenzene 11.321 11.861 -0.540
CH2CHCH2CH2CH3 1-pentene 9.110 9.650 -0.540
C4H6O2 2,3-Butanedione 7.664 8.201 -0.537
C14H10 Phenanthrene 24.243 24.779 -0.537
C4H6O2 2,3-Butanedione 7.664 8.201 -0.536
C3H6 Cyclopropane 5.104 5.640 -0.536
C4H6O2 2,3-Butanedione 7.665 8.201 -0.536
C2H4O Ethylene oxide 3.895 4.431 -0.536
CHOCHCHCH3 2-Butenal 7.966 8.500 -0.534
CH3CCCH3 2-Butyne 6.948 7.480 -0.532
C5H11N Piperidine 9.789 10.320 -0.531
C9H20 Nonane 16.846 17.370 -0.525
CHONH2 formamide 3.558 4.080 -0.522
CHOCH2CH2CH3 Butanal 7.659 8.180 -0.521
CHONH2 formamide 3.559 4.080 -0.521
GeF4 Germanium tetrafluoride 3.530 4.050 -0.520
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.370 7.880 -0.511
C4H4S Thiophene 8.500 9.010 -0.510
C3H8O2 Methane, dimethoxy- 7.192 7.700 -0.508
CH2F2 Methane, difluoro- 2.263 2.761 -0.498
CH3CH2OH Ethanol 4.616 5.112 -0.497
O2 Oxygen diatomic 1.066 1.562 -0.496
C5H10O 2-Pentanone 9.434 9.930 -0.496
C4H8O Furan, tetrahydro- 7.387 7.880 -0.493
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.557 8.049 -0.492
CH3CH2CHO Propanal 5.858 6.350 -0.492
CHF3 Methane, trifluoro- 2.313 2.801 -0.488
CH3OCH3 Dimethyl ether 4.675 5.160 -0.485
CH2CHCH3 Propene 5.509 5.990 -0.481
C6H5CH3 toluene 11.387 11.861 -0.474
CF4 Carbon tetrafluoride 2.354 2.824 -0.471
H2CO Formaldehyde 2.302 2.770 -0.468
C2H5CN ethyl cyanide 5.778 6.240 -0.462
CH3CH2CH2CH3 Butane 7.558 8.020 -0.462
C5H12O Propane, 1-ethoxy- 10.219 10.680 -0.460
C5H11N Piperidine 9.862 10.320 -0.458
CH2CHCH2CH3 1-Butene 7.377 7.830 -0.453
C6H10 1-Hexyne 10.448 10.900 -0.453
C5H12 Pentane 9.438 9.879 -0.441
NH3 Ammonia 1.662 2.103 -0.441
C3H8O3 1,2,3-Propanetriol 7.423 7.860 -0.437
C3H5Cl 1-Propene, 3-chloro- 6.964 7.400 -0.437
HCOOH Formic acid 2.883 3.319 -0.436
HCN Hydrogen cyanide 2.160 2.593 -0.433
CH3OCHO methyl formate 4.619 5.050 -0.431
H2O Water 1.071 1.501 -0.430
O2 Oxygen diatomic 1.139 1.562 -0.423
CH2CHCH2CH2CH3 1-pentene 9.229 9.650 -0.420
CH3CF3 Ethane, 1,1,1-trifluoro- 3.986 4.400 -0.413
SiH4 Silane 4.368 4.777 -0.410
SiH4 Silane 4.368 4.777 -0.410
HCOOC2H5 Ethyl formate 6.474 6.880 -0.406
NO Nitric oxide 1.294 1.698 -0.404
CH3CONH2 Acetamide 5.267 5.670 -0.403
CH3OH Methyl alcohol 2.807 3.210 -0.403
C4H10O 2-Butanol, (.+/-.)- 8.168 8.570 -0.402
CH3CH(CH3)CH3 Isobutane 7.614 8.009 -0.396
CH3CH2CH2CH3 Butane 7.626 8.020 -0.394
CH3COOCH3 methyl acetate 6.419 6.811 -0.392
CH3COCH3 Acetone 5.879 6.270 -0.391
C3H7ONO Propyl nitrite 8.113 8.500 -0.387
SiF4 Silicon tetrafluoride 2.939 3.319 -0.380
C4H10O 1-Butanol 8.192 8.570 -0.378
CH3CHCHCH3 2-Butene, (E)- 7.507 7.880 -0.374
C4H8O2 1,4-Dioxane 8.060 8.430 -0.371
C6H5NO2 Nitrobenzene 11.903 12.259 -0.356
C6H14 Hexane 11.276 11.630 -0.354
BF3 Borane, trifluoro- 2.068 2.420 -0.352
F2 Fluorine diatomic 0.809 1.160 -0.351
CO2 Carbon dioxide 2.158 2.507 -0.349
C4H8O2 Ethyl acetate 8.286 8.620 -0.334
CH3NH2 methyl amine 3.420 3.754 -0.334
C6H4Cl2 1,3-dichlorobenzene 13.398 13.729 -0.331
C4H10O Ethoxy ethane 8.406 8.730 -0.324
C4H5N (E)-2-Butenenitrile 7.878 8.201 -0.322
C3H6O3 1,3,5-Trioxane 6.699 7.020 -0.320
PH3 Phosphine 3.917 4.237 -0.320
CH2CCH2 allene 5.373 5.690 -0.317
C3H7OC3H7 di-n-propyl ether 11.911 12.219 -0.308
PF5 Phosphorus pentafluoride 3.342 3.650 -0.308
CH3F Methyl fluoride 2.238 2.540 -0.302
CH3F Methyl fluoride 2.239 2.540 -0.301
CH3CN Acetonitrile 3.990 4.280 -0.289
C3H7ONO Propyl nitrite 8.217 8.500 -0.283
C3H7OH 1-Propanol 6.387 6.670 -0.283
C5H9N Propanenitrile, 2,2-dimethyl- 9.315 9.591 -0.275
N2 Nitrogen diatomic 1.443 1.710 -0.267
N2 Nitrogen diatomic 1.443 1.710 -0.267
CO Carbon monoxide 1.693 1.953 -0.261
C8H18 Octane 14.982 15.239 -0.257
CH3CHOHCH3 Isopropyl alcohol 6.414 6.670 -0.256
HF Hydrogen fluoride 0.546 0.800 -0.254
C7H16 heptane 13.117 13.371 -0.253
C4H2 Diacetylene 6.572 6.811 -0.239
C2H6 Ethane 4.001 4.226 -0.225
FCN Cyanogen fluoride 2.333 2.550 -0.217
HD Deuterium hydride 0.574 0.791 -0.217
H2 Hydrogen diatomic 0.575 0.787 -0.212
D2 Deuterium diatomic 0.574 0.783 -0.209
CH4 Methane 2.261 2.448 -0.187
CH4 Methane 2.261 2.448 -0.187
C2H6 Ethane 4.040 4.226 -0.186
C3H7OC3H7 di-n-propyl ether 12.044 12.219 -0.176
CH3NHCH3 Dimethylamine 5.291 5.447 -0.156
CH3CHO Acetaldehyde 4.150 4.278 -0.129
C3H8 Propane 5.828 5.921 -0.093
C2H5SC2H5 Diethyl sulfide 10.473 10.549 -0.076
H2+ Hydrogen cation 0.406 0.469 -0.063
H2+ Hydrogen cation 0.406 0.469 -0.063
CH3COCH3 Acetone 6.225 6.270 -0.044
CO Carbon monoxide 1.933 1.953 -0.020
C3H2N2 Malononitrile 5.795 5.790 0.006
N(CH3)3 Trimethylamine 7.188 7.076 0.112
C5H8 Spiropentane 8.305 8.049 0.256
C12H10 biphenyl 20.190 19.640 0.549
C5H12 Butane, 2-methyl- 9.361 8.770 0.592
C10H8 Azulene 18.065 15.520 2.545
CaO Calcium monoxide 7.426 2.841 4.585
MgO magnesium oxide 8.090 1.750 6.340