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Comparison of polarizabilities for SVWN/TZVP

Units are Å3
Change units.
species name calculated experimental difference
Li Lithium atom 7.422 24.330 -16.908
Na Sodium atom 17.521 24.110 -6.589
CH3CHClCH2CH3 Butane, 2-chloro- 9.309 12.499 -3.190
TiCl4 Titanium tetrachloride 12.276 15.001 -2.724
PCl3 Phosphorus trichloride 8.076 10.634 -2.558
CHBr3 bromoform 9.460 11.840 -2.380
Br2 Bromine diatomic 4.322 6.431 -2.109
SiCl4 Silane, tetrachloro- 9.166 11.269 -2.103
CS2 Carbon disulfide 6.684 8.749 -2.065
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.265 11.301 -2.035
BCl3 Borane, trichloro- 6.689 8.700 -2.011
Cl2 Chlorine diatomic 2.663 4.610 -1.947
CH2Cl2 Methylene chloride 4.878 6.659 -1.782
CCl4 Carbon tetrachloride 8.226 10.002 -1.777
CH2ClCHCl2 1,1,2-trichloroethane 8.553 10.260 -1.707
H2Se Hydrogen selenide 3.148 4.770 -1.622
CHCl3 Chloroform 6.543 8.129 -1.587
CFCl3 Trichloromonofluoromethane 6.703 8.249 -1.546
HBr hydrogen bromide 2.072 3.616 -1.544
CHFCl2 fluorodichloromethane 5.107 6.611 -1.504
CCl3CHO trichloroacetaldehyde 9.010 10.500 -1.491
CH3CCl3 Ethane, 1,1,1-trichloro- 8.666 10.120 -1.454
CH3Br methyl bromide 4.176 5.610 -1.434
CCl2O Phosgene 5.385 6.790 -1.405
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.636 8.030 -1.394
C5H12O 1-Pentanol 10.268 11.581 -1.313
CHClCCl2 Trichloroethylene 8.444 9.751 -1.307
BrCN Cyanogen bromide 4.524 5.824 -1.300
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.885 8.150 -1.265
H2S Hydrogen sulfide 2.391 3.631 -1.239
CF2Cl2 difluorodichloromethane 5.187 6.370 -1.183
CH3CH2Cl Ethyl chloride 5.441 6.590 -1.149
CH3CHCl2 Ethane, 1,1-dichloro- 7.018 8.161 -1.142
HCl Hydrogen chloride 1.373 2.515 -1.141
C2H4S Thiirane 5.790 6.910 -1.120
CH3SCH3 Dimethyl sulfide 6.458 7.550 -1.092
PF3 Phosphorus trifluoride 3.337 4.414 -1.077
CH2CCl2 Ethene, 1,1-dichloro- 6.764 7.830 -1.066
CF3Br Bromotrifluoromethane 4.591 5.650 -1.059
CH3Cl Methyl chloride 3.363 4.416 -1.053
OCS Carbonyl sulfide 4.052 5.090 -1.038
Ar Argon atom 0.640 1.664 -1.024
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.986 8.000 -1.014
CH2CHCHCH2 1,3-Butadiene 7.867 8.881 -1.014
CH2FCl fluorochloromethane 3.556 4.509 -0.953
CF3Cl Methane, chlorotrifluoro- 3.720 4.650 -0.930
CH3CH2SH ethanethiol 6.454 7.380 -0.926
O3 Ozone 2.176 3.079 -0.904
C5H11Cl Pentane, 1-chloro- 11.181 12.000 -0.819
C2H2 Acetylene 2.728 3.487 -0.759
C2H6O2S Dimethyl sulfone 7.647 8.401 -0.753
CHF2Cl difluorochloromethane 3.694 4.440 -0.746
CH2CO Ketene 3.677 4.400 -0.723
(CH3)3CC(CH3)3 tetramethylbutane 14.898 15.610 -0.712
SO2 Sulfur dioxide 3.174 3.882 -0.708
N2H4 Hydrazine 2.753 3.460 -0.707
CH3CCH propyne 4.850 5.550 -0.700
(CH3)3CC(CH3)3 tetramethylbutane 14.920 15.610 -0.689
C5H5N Pyridine 8.813 9.493 -0.680
NO2 Nitrogen dioxide 2.270 2.910 -0.640
C2N2 Cyanogen 4.376 5.015 -0.639
C6H5OCH3 Anisole 12.471 13.100 -0.629
C6H5F Fluorobenzene 9.577 10.200 -0.623
C4H4O Furan 6.610 7.230 -0.620
C2H8N2 Ethylenediamine 6.593 7.200 -0.607
CH3SOCH3 Dimethyl sulfoxide 7.368 7.969 -0.601
H Hydrogen atom 0.075 0.667 -0.592
C4H5N Pyrrole 7.349 7.940 -0.591
SF6 Sulfur Hexafluoride 3.902 4.490 -0.588
C6H5CHO benzaldehyde 12.215 12.800 -0.586
NH3 Ammonia 1.539 2.103 -0.564
N2O Nitrous oxide 2.436 2.998 -0.562
C2H4 Ethylene 3.642 4.188 -0.546
C14H10 Anthracene 26.157 26.700 -0.542
NF3 Nitrogen trifluoride 2.269 2.810 -0.541
PH3 Phosphine 3.704 4.237 -0.533
GeF4 Germanium tetrafluoride 3.524 4.050 -0.526
C6H5OH phenol 10.384 10.909 -0.525
C Carbon atom 1.235 1.760 -0.525
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.356 9.879 -0.523
C2H6O2 1,2-Ethanediol 5.188 5.710 -0.522
H2O Water 0.982 1.501 -0.519
C5H12 Propane, 2,2-dimethyl- 9.725 10.240 -0.514
SiH4 Silane 4.265 4.777 -0.512
HCN Hydrogen cyanide 2.089 2.593 -0.504
B Boron atom 2.538 3.030 -0.492
CH2F2 Methane, difluoro- 2.269 2.761 -0.492
CF4 Carbon tetrafluoride 2.343 2.824 -0.482
C6H5Cl chlorobenzene 11.386 11.861 -0.474
NH2CH2CH2CH3 1-Propanamine 7.226 7.700 -0.473
CH3CH2NH2 Ethylamine 5.407 5.870 -0.463
CHF3 Methane, trifluoro- 2.338 2.801 -0.463
CH3NO2 Methane, nitro- 4.339 4.800 -0.461
CH3CH(NH2)CH3 2-Propanamine 7.313 7.769 -0.457
Si2H6 disilane 8.954 9.410 -0.456
C2H4O Ethylene oxide 3.978 4.431 -0.453
H2CO Formaldehyde 2.325 2.770 -0.445
CH3COOH Acetic acid 4.711 5.149 -0.439
O Oxygen atom 0.369 0.802 -0.433
O2 Oxygen diatomic 1.132 1.562 -0.430
CH2CHCHO Acrolein 5.952 6.379 -0.428
C10H8 naphthalene 16.978 17.400 -0.422
CH3OH Methyl alcohol 2.790 3.210 -0.419
C5H8O Cyclopentanone 8.831 9.250 -0.418
SiF4 Silicon tetrafluoride 2.902 3.319 -0.417
C6H6 Benzene 9.543 9.959 -0.417
BF3 Borane, trifluoro- 2.006 2.420 -0.414
C4H4N2O2 Uracil 9.677 10.090 -0.413
CH3OCH3 Dimethyl ether 4.751 5.160 -0.408
CH3CH2OH Ethanol 4.710 5.112 -0.402
CHONH2 formamide 3.682 4.080 -0.397
C6H4O2 parabenzoquinone 10.834 11.229 -0.395
C6H4O2 parabenzoquinone 10.846 11.229 -0.384
C4H4S Thiophene 8.628 9.010 -0.381
F2 Fluorine diatomic 0.781 1.160 -0.379
C2H5CN ethyl cyanide 5.864 6.240 -0.376
CO2 Carbon dioxide 2.134 2.507 -0.374
C4H2 Diacetylene 6.441 6.811 -0.370
C3H8O2 Methane, dimethoxy- 7.330 7.700 -0.369
CH3CCCH3 2-Butyne 7.116 7.480 -0.364
C6H10O cyclohexanone 10.702 11.061 -0.358
HCOOH Formic acid 2.961 3.319 -0.358
CH3CF3 Ethane, 1,1,1-trifluoro- 4.042 4.400 -0.357
C5H10 Cyclopentane 8.813 9.170 -0.357
C5H10 Cyclopentane 8.813 9.170 -0.356
CH3NH2 methyl amine 3.404 3.754 -0.349
CH3COCH2CH3 2-Butanone 7.842 8.190 -0.348
C4H4O2 2-Oxetanone, 4-methylene- 7.652 8.000 -0.348
C3H6 Cyclopropane 5.292 5.640 -0.348
C4H10O Methyl propyl ether 8.515 8.860 -0.345
C4H6O2 2,3-Butanedione 7.864 8.201 -0.337
CH3COCH2CH3 2-Butanone 7.855 8.190 -0.335
CH3OCHO methyl formate 4.720 5.050 -0.330
C6H5CHCH2 Styrene 14.088 14.409 -0.322
HD Deuterium hydride 0.469 0.791 -0.322
CH3F Methyl fluoride 2.220 2.540 -0.320
H2 Hydrogen diatomic 0.469 0.787 -0.318
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.733 8.049 -0.316
CH2CHCH3 Propene 5.674 5.990 -0.315
D2 Deuterium diatomic 0.469 0.783 -0.314
HF Hydrogen fluoride 0.490 0.800 -0.310
C3H8O3 1,2,3-Propanetriol 7.558 7.860 -0.302
C3H7NO dimethylformamide 7.514 7.809 -0.296
C5H10O 3-Pentanone 9.634 9.930 -0.295
C5H10 2-Pentene, (E)- 9.559 9.839 -0.280
PF5 Phosphorus pentafluoride 3.370 3.650 -0.280
CH3CH2CHO Propanal 6.070 6.350 -0.280
CH3COOCH3 methyl acetate 6.535 6.811 -0.275
C5H10O 3-Pentanone 9.656 9.930 -0.274
C6H5NH2 aniline 11.308 11.581 -0.273
C4H8O Furan, tetrahydro- 7.613 7.880 -0.267
FCN Cyanogen fluoride 2.284 2.550 -0.266
CH3CONH2 Acetamide 5.404 5.670 -0.265
CHOCH2CH2CH3 Butanal 7.921 8.180 -0.258
CH3CN Acetonitrile 4.025 4.280 -0.255
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.633 7.880 -0.247
C6H10 1-Hexyne 10.654 10.900 -0.246
HCOOC2H5 Ethyl formate 6.634 6.880 -0.246
CH3CH2CH2CH3 Butane 7.774 8.020 -0.246
C6H12 hex-1-ene 11.406 11.650 -0.244
CH2CHCH2CH3 1-Butene 7.590 7.830 -0.240
CH2CCH2 allene 5.456 5.690 -0.234
CHOCHCHCH3 2-Butenal 8.269 8.500 -0.231
N2 Nitrogen diatomic 1.481 1.710 -0.229
C5H10O 2-Pentanone 9.707 9.930 -0.223
CH4 Methane 2.226 2.448 -0.222
CH3COCH3 Acetone 6.055 6.270 -0.215
CH3COCH3 Acetone 6.056 6.270 -0.214
CO Carbon monoxide 1.740 1.953 -0.213
C5H10O 2-Pentanone 9.722 9.930 -0.208
C5H12O Propane, 1-ethoxy- 10.487 10.680 -0.192
C6H5CH3 toluene 11.684 11.861 -0.177
C5H11N Piperidine 10.151 10.320 -0.169
C5H12 Pentane 9.712 9.879 -0.168
CH2CHCH2CH2CH3 1-pentene 9.498 9.650 -0.152
C4H10O 2-Butanol, (.+/-.)- 8.422 8.570 -0.148
C2H6 Ethane 4.083 4.226 -0.143
He Helium atom 0.066 0.208 -0.142
CH3CH(CH3)CH3 Isobutane 7.878 8.009 -0.132
C3H7ONO Propyl nitrite 8.370 8.500 -0.130
C3H7OH 1-Propanol 6.541 6.670 -0.128
CH3CHCHCH3 2-Butene, (E)- 7.762 7.880 -0.118
H2+ Hydrogen cation 0.353 0.469 -0.117
C4H8O2 1,4-Dioxane 8.317 8.430 -0.113
C4H10O Ethoxy ethane 8.628 8.730 -0.102
C3H6O3 1,3,5-Trioxane 6.919 7.020 -0.101
C4H5N (E)-2-Butenenitrile 8.116 8.201 -0.085
C5H11N Piperidine 10.243 10.320 -0.076
C6H5NO2 Nitrobenzene 12.184 12.259 -0.075
CH3CHOHCH3 Isopropyl alcohol 6.623 6.670 -0.047
C6H14 Hexane 11.589 11.630 -0.040
CH3NHCH3 Dimethylamine 5.427 5.447 -0.020
C5H9N Propanenitrile, 2,2-dimethyl- 9.572 9.591 -0.019
CH3CHO Acetaldehyde 4.284 4.278 0.006
C2H5SC2H5 Diethyl sulfide 10.591 10.549 0.041
C3H2N2 Malononitrile 5.834 5.790 0.044
C3H8 Propane 5.983 5.921 0.062
C7H16 heptane 13.469 13.371 0.098
C8H18 Octane 15.364 15.239 0.125
C6H5CN phenyl cyanide 12.198 11.981 0.217
N(CH3)3 Trimethylamine 7.444 7.076 0.368
CH3COCH3 Acetone 6.733 6.270 0.463
C5H8 Spiropentane 8.581 8.049 0.531
C5H12 Butane, 2-methyl- 9.679 8.770 0.909
C12H10 biphenyl 20.781 19.640 1.141
Be Beryllium atom 7.083 5.600 1.483
MgO magnesium oxide 4.654 1.750 2.904
C10H8 Azulene 18.438 15.520 2.918
C10H8 Azulene 18.440 15.520 2.920
CaO Calcium monoxide 10.112 2.841 7.271