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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 HF/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.473    
CH3CHClCH2CH3 Butane, 2-chloro- 8.588 12.499 -3.911
NaLi lithium sodium 36.092 39.999 -3.907
C16H10 Pyrene 25.989 29.720 -3.731
C14H10 Anthracene 23.544 26.700 -3.156
PBr3 Phosphorus tribromide 11.623 14.380 -2.757
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.647 11.301 -2.654
GeCl4 Germanium Tetrachloride 10.026 12.490 -2.465
PCl3 Phosphorus trichloride 8.272 10.634 -2.362
CHBr3 bromoform 9.486 11.840 -2.354
AsCl3 Arsenous trichloride 9.092 11.370 -2.279
(CH3)3CC(CH3)3 tetramethylbutane 13.379 15.610 -2.231
BCl3 Borane, trichloro- 6.597 8.700 -2.103
CCl3CHO trichloroacetaldehyde 8.410 10.500 -2.091
SiCl4 Silane, tetrachloro- 9.238 11.269 -2.032
CH2CHCHCH2 1,3-Butadiene 6.857 8.881 -2.024
CH2ClCHCl2 1,1,2-trichloroethane 8.322 10.260 -1.938
CSe2 Carbon diselenide 9.417 11.269 -1.852
C6H15N triethylamine 11.540 13.380 -1.839
C10H8 naphthalene 15.576 17.400 -1.824
C2H6O2S Dimethyl sulfone 6.578 8.401 -1.823
C9H20 Nonane 15.579 17.370 -1.791
CS2 Carbon disulfide 6.964 8.749 -1.785
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.623 8.401 -1.778
CCl4 Carbon tetrachloride 8.225 10.002 -1.777
C6H5OCH3 Anisole 11.341 13.100 -1.758
CH3CCl3 Ethane, 1,1,1-trichloro- 8.374 10.120 -1.746
SeF6 Selenium hexafluoride 3.643 5.320 -1.677
CH2Cl2 Methylene chloride 5.017 6.659 -1.642
CCl2O Phosgene 5.170 6.790 -1.620
CHFCl2 fluorodichloromethane 5.015 6.611 -1.595
CHCl3 Chloroform 6.599 8.129 -1.530
C5H12 Propane, 2,2-dimethyl- 8.720 10.240 -1.520
C6H10O cyclohexanone 9.552 11.061 -1.508
CH2CHCHCH2 1,3-Butadiene 7.386 8.881 -1.494
C6H5CHCH2 Styrene 12.918 14.409 -1.491
PF3 Phosphorus trifluoride 2.935 4.414 -1.479
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.591 8.030 -1.439
BrCN Cyanogen bromide 4.389 5.824 -1.435
C3H8O2 Methane, dimethoxy- 6.278 7.700 -1.422
CHClCCl2 Trichloroethylene 8.338 9.751 -1.413
C6H4O2 parabenzoquinone 9.822 11.229 -1.408
C6H5OH phenol 9.516 10.909 -1.393
CH3CHCl2 Ethane, 1,1-dichloro- 6.780 8.161 -1.380
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.124 6.499 -1.376
CF2Cl2 difluorodichloromethane 5.001 6.370 -1.369
C2H8N2 Ethylenediamine 5.833 7.200 -1.368
C8H18 Octane 13.872 15.239 -1.367
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.796 8.150 -1.354
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.149 6.499 -1.350
CH3CH2Cl Ethyl chloride 5.248 6.590 -1.342
CF3Br Bromotrifluoromethane 4.309 5.650 -1.341
C5H12O Propane, 1-ethoxy- 9.341 10.680 -1.339
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.666 8.000 -1.334
CH3SOCH3 Dimethyl sulfoxide 6.639 7.969 -1.330
C5H8O Cyclopentanone 7.929 9.250 -1.321
C5H10O 3-Pentanone 8.610 9.930 -1.320
C5H11N Piperidine 9.012 10.320 -1.308
C3H7NO dimethylformamide 6.506 7.809 -1.303
C3H7NO dimethylformamide 6.506 7.809 -1.303
C6H5F Fluorobenzene 8.898 10.200 -1.302
C3H7OC3H7 di-n-propyl ether 10.923 12.219 -1.296
SF6 Sulfur Hexafluoride 3.201 4.490 -1.289
CH3CH(NH2)CH3 2-Propanamine 6.487 7.769 -1.282
CH3SCH3 Dimethyl sulfide 6.269 7.550 -1.281
C2H4S Thiirane 5.635 6.910 -1.275
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.614 9.879 -1.265
GeF4 Germanium tetrafluoride 2.785 4.050 -1.265
C5H5N Pyridine 8.231 9.493 -1.262
C4H10O Methyl propyl ether 7.598 8.860 -1.261
C3H8O2 Methane, dimethoxy- 6.442 7.700 -1.258
H2Se Hydrogen selenide 3.519 4.770 -1.251
C6H12 hex-1-ene 10.400 11.650 -1.250
Cl2 Chlorine diatomic 3.370 4.610 -1.240
Cl2 Chlorine diatomic 3.370 4.610 -1.240
C4H6O2 2,3-Butanedione 6.968 8.201 -1.233
C3H8O3 1,2,3-Propanetriol 6.631 7.860 -1.228
CH3CH2COOH Propanoic Acid 5.734 6.960 -1.226
NH2CH2CH2CH3 1-Propanamine 6.478 7.700 -1.222
CH2ClCH2OH 2-Chloroethanol 5.668 6.880 -1.212
C3H7ONO Propyl nitrite 7.291 8.500 -1.209
CH3COCH2CH3 2-Butanone 6.985 8.190 -1.205
CH3Br methyl bromide 4.408 5.610 -1.202
C3H7OC3H7 di-n-propyl ether 11.020 12.219 -1.200
C7H16 heptane 12.171 13.371 -1.200
CF3Cl Methane, chlorotrifluoro- 3.452 4.650 -1.199
Br2 Bromine diatomic 5.240 6.431 -1.191
C4H8O2 1,4-Dioxane 7.245 8.430 -1.185
CH3CH2SH ethanethiol 6.197 7.380 -1.183
CH2CCl2 Ethene, 1,1-dichloro- 6.653 7.830 -1.177
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.828 8.000 -1.172
CHOCHCHCH3 2-Butenal 7.332 8.500 -1.168
C3H7ONO Propyl nitrite 7.335 8.500 -1.165
C4H8O2 Ethyl acetate 7.462 8.620 -1.158
C5H10 2-Pentene, (E)- 8.683 9.839 -1.157
C6H4Cl2 1,3-dichlorobenzene 12.574 13.729 -1.155
C6H14 Hexane 10.477 11.630 -1.153
CH3CH2SH ethanethiol 6.229 7.380 -1.150
C5H10 Cyclopentane 8.021 9.170 -1.149
C4H4O2 2-Oxetanone, 4-methylene- 6.855 8.000 -1.146
CHOCH2CH2CH3 Butanal 7.038 8.180 -1.142
Si2H6 disilane 8.272 9.410 -1.137
C4H5N Pyrrole 6.813 7.940 -1.127
C6H5Cl chlorobenzene 10.734 11.861 -1.126
C4H4O Furan 6.115 7.230 -1.115
HBr hydrogen bromide 2.513 3.616 -1.103
C5H12 Pentane 8.795 9.879 -1.085
C4H8O Furan, tetrahydro- 6.798 7.880 -1.082
C4H10O 2-Butanol, (.+/-.)- 7.495 8.570 -1.074
C2H6O2 1,2-Ethanediol 4.637 5.710 -1.073
C6H5CH3 toluene 10.793 11.861 -1.068
C4H10O Ethoxy ethane 7.669 8.730 -1.060
CH3COOCH3 methyl acetate 5.751 6.811 -1.060
CH3CCCH3 2-Butyne 6.423 7.480 -1.057
OCS Carbonyl sulfide 4.039 5.090 -1.051
C3H6O3 1,3,5-Trioxane 5.972 7.020 -1.047
CH3CH2NH2 Ethylamine 4.832 5.870 -1.038
CH2CHCH2CH2CH3 1-pentene 8.615 9.650 -1.035
C4H10O 1-Butanol 7.536 8.570 -1.033
CH3COOH Acetic acid 4.119 5.149 -1.031
CH2FCl fluorochloromethane 3.484 4.509 -1.025
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.027 8.049 -1.023
C6H6 Benzene 8.963 9.959 -0.997
SO2 Sulfur dioxide 2.890 3.882 -0.992
CH3CONH2 Acetamide 4.699 5.670 -0.971
CH3CH2CHO Propanal 5.382 6.350 -0.968
CHF2Cl difluorochloromethane 3.474 4.440 -0.965
CH3CCH propyne 4.587 5.550 -0.963
CHONH2 formamide 3.123 4.080 -0.956
CHONH2 formamide 3.124 4.080 -0.956
HCOOC2H5 Ethyl formate 5.925 6.880 -0.955
C5H9N Propanenitrile, 2,2-dimethyl- 8.643 9.591 -0.948
CH2CHCH2CH2CH3 1-pentene 8.703 9.650 -0.947
CH3CH2CH2CH3 Butane 7.075 8.020 -0.944
H2S Hydrogen sulfide 2.692 3.631 -0.938
H2S Hydrogen sulfide 2.692 3.631 -0.938
CH2CO Ketene 3.469 4.400 -0.930
CH2CHCHO Acrolein 5.454 6.379 -0.925
C12H10 biphenyl 18.715 19.640 -0.925
C2N2 Cyanogen 4.090 5.015 -0.924
C2N2 Cyanogen 4.090 5.015 -0.924
CH3OCHO methyl formate 4.131 5.050 -0.920
SiF4 Silicon tetrafluoride 2.400 3.319 -0.919
NF3 Nitrogen trifluoride 1.893 2.810 -0.917
CH3Cl Methyl chloride 3.511 4.416 -0.905
CH3CH(CH3)CH3 Isobutane 7.107 8.009 -0.902
CH3CH(CH3)CH3 Isobutane 7.107 8.009 -0.902
CH3OCH3 Dimethyl ether 4.259 5.160 -0.901
CH3NO2 Methane, nitro- 3.900 4.800 -0.900
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.982 7.880 -0.898
CH3COCH3 Acetone 5.373 6.270 -0.896
C4H5N (E)-2-Butenenitrile 7.304 8.201 -0.896
PF5 Phosphorus pentafluoride 2.756 3.650 -0.893
CH3CH2CH2CH3 Butane 7.129 8.020 -0.891
N2H4 Hydrazine 2.574 3.460 -0.886
Cl Chlorine atom 1.297 2.180 -0.883
CH3CH2OH Ethanol 4.237 5.112 -0.875
C4H4S Thiophene 8.139 9.010 -0.871
O3 Ozone 2.223 3.079 -0.856
CH3CF3 Ethane, 1,1,1-trifluoro- 3.568 4.400 -0.832
CH2CHCH2CH3 1-Butene 7.004 7.830 -0.826
C2H4O Ethylene oxide 3.610 4.431 -0.821
C6H5CN phenyl cyanide 11.160 11.981 -0.820
CH3CHOHCH3 Isopropyl alcohol 5.864 6.670 -0.806
CF4 Carbon tetrafluoride 2.021 2.824 -0.804
CH3CHCHCH3 2-Butene, (E)- 7.084 7.880 -0.797
NO2 Nitrogen dioxide 2.116 2.910 -0.795
NO2 Nitrogen dioxide 2.116 2.910 -0.795
NO2 Nitrogen dioxide 2.116 2.910 -0.795
C3H6 Cyclopropane 4.847 5.640 -0.793
C3H7OH 1-Propanol 5.878 6.670 -0.792
HCl Hydrogen chloride 1.723 2.515 -0.792
HCl Hydrogen chloride 1.723 2.515 -0.792
HCOOH Formic acid 2.530 3.319 -0.790
CHF3 Methane, trifluoro- 2.012 2.801 -0.788
N2O Nitrous oxide 2.229 2.998 -0.768
N2O Nitrous oxide 2.229 2.998 -0.768
C2H5SC2H5 Diethyl sulfide 9.803 10.549 -0.747
CH2F2 Methane, difluoro- 2.017 2.761 -0.744
C4H2 Diacetylene 6.087 6.811 -0.724
C4H2 Diacetylene 6.087 6.811 -0.724
CH2CHCH3 Propene 5.281 5.990 -0.709
BF3 Borane, trifluoro- 1.723 2.420 -0.697
Ar Argon atom 0.971 1.664 -0.693
C2H2 Acetylene 2.817 3.487 -0.669
SiH4 Silane 4.113 4.777 -0.664
SiH4 Silane 4.113 4.777 -0.664
C2H4 Ethylene 3.531 4.188 -0.656
C2H4 Ethylene 3.531 4.188 -0.656
H2CO Formaldehyde 2.119 2.770 -0.651
H2CO Formaldehyde 2.119 2.770 -0.651
CH3OH Methyl alcohol 2.570 3.210 -0.639
CH3OH Methyl alcohol 2.571 3.210 -0.639
CH3NH2 methyl amine 3.155 3.754 -0.599
CH3NH2 methyl amine 3.155 3.754 -0.599
CH3NHCH3 Dimethylamine 4.852 5.447 -0.595
NH3 Ammonia 1.511 2.103 -0.592
NH3 Ammonia 1.511 2.103 -0.592
CO2 Carbon dioxide 1.944 2.507 -0.563
CO2 Carbon dioxide 1.944 2.507 -0.563
CH3CN Acetonitrile 3.731 4.280 -0.549
H2O Water 0.954 1.501 -0.547
C3H5Cl 1-Propene, 3-chloro- 6.862 7.400 -0.539
N(CH3)3 Trimethylamine 6.553 7.076 -0.523
HCN Hydrogen cyanide 2.070 2.593 -0.523
HCN Hydrogen cyanide 2.070 2.593 -0.523
O2 Oxygen diatomic 1.055 1.562 -0.507
CH3CHO Acetaldehyde 3.785 4.278 -0.494
CH3F Methyl fluoride 2.063 2.540 -0.477
CH3F Methyl fluoride 2.063 2.540 -0.477
NO Nitric oxide 1.245 1.698 -0.453
NO Nitric oxide 1.245 1.698 -0.453
C3H8 Propane 5.472 5.921 -0.450
PH3 Phosphine 3.791 4.237 -0.445
PH3 Phosphine 3.791 4.237 -0.445
C2H6 Ethane 3.791 4.226 -0.436
FCN Cyanogen fluoride 2.136 2.550 -0.414
FCN Cyanogen fluoride 2.136 2.550 -0.414
C2H6 Ethane 3.821 4.226 -0.405
O Oxygen atom 0.398 0.802 -0.404
C3H2N2 Malononitrile 5.387 5.790 -0.402
CH2CCH2 allene 5.297 5.690 -0.393
H Hydrogen atom 0.279 0.667 -0.387
H Hydrogen atom 0.279 0.667 -0.387
C Carbon atom 1.379 1.760 -0.381
O2 Oxygen diatomic 1.189 1.562 -0.373
O2 Oxygen diatomic 1.189 1.562 -0.373
CO Carbon monoxide 1.589 1.953 -0.364
CO Carbon monoxide 1.589 1.953 -0.364
F2 Fluorine diatomic 0.811 1.160 -0.349
F2 Fluorine diatomic 0.811 1.160 -0.349
N Nitrogen atom 0.774 1.100 -0.326
N2 Nitrogen diatomic 1.387 1.710 -0.323
N2 Nitrogen diatomic 1.387 1.710 -0.323
N2 Nitrogen diatomic 1.387 1.710 -0.323
F Fluorine atom 0.236 0.557 -0.321
F Fluorine atom 0.236 0.557 -0.321
HF Hydrogen fluoride 0.488 0.800 -0.312
HF Hydrogen fluoride 0.488 0.800 -0.312
CO Carbon monoxide 1.641 1.953 -0.312
CH4 Methane 2.154 2.448 -0.294
CH4 Methane 2.154 2.448 -0.294
B Boron atom 2.775 3.030 -0.255
C5H8 Spiropentane 7.804 8.049 -0.245
Ne Neon atom 0.152 0.381 -0.229
Ne Neon atom 0.152 0.381 -0.229
HD Deuterium hydride 0.577 0.791 -0.213
H2 Hydrogen diatomic 0.577 0.787 -0.210
H2 Hydrogen diatomic 0.577 0.787 -0.210
D2 Deuterium diatomic 0.577 0.783 -0.206
He Helium atom 0.094 0.208 -0.114
H2+ Hydrogen cation 0.390 0.469 -0.079
H2+ Hydrogen cation 0.390 0.469 -0.079
C5H12 Butane, 2-methyl- 8.721 8.770 -0.049
Li Lithium atom 25.000 24.330 0.670
Be Beryllium atom 6.708 5.600 1.108
Mg Magnesium atom 12.025 10.600 1.425
C10H8 Azulene 17.406 15.520 1.886
Na Sodium atom 27.889 24.110 3.780
MgO magnesium oxide 9.714 1.750 7.964