III.G.11. |
Comparison of polarizabilities for B3LYPultrafine/cc-pVTZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.137 | ||
NaLi | lithium sodium | 31.522 | 39.999 | -8.477 |
ClF3 | Chlorine trifluoride | 3.340 | 7.483 | -4.144 |
ClF3 | Chlorine trifluoride | 3.886 | 7.483 | -3.597 |
SiH3Cl | chlorosilane | 5.671 | 9.113 | -3.443 |
SiH3Cl | chlorosilane | 5.671 | 9.113 | -3.443 |
C60 | Buckminsterfullerene | 76.687 | 79.000 | -2.313 |
CSe2 | Carbon diselenide | 9.377 | 11.269 | -1.892 |
PBr3 | Phosphorus tribromide | 12.505 | 14.380 | -1.875 |
CS2 | Carbon disulfide | 6.993 | 8.749 | -1.756 |
CHBr3 | bromoform | 10.091 | 11.840 | -1.749 |
CH2CHCHCH2 | 1,3-Butadiene | 7.132 | 8.881 | -1.749 |
PCl3 | Phosphorus trichloride | 8.916 | 10.634 | -1.718 |
BeH2 | beryllium dihydride | 2.751 | 4.340 | -1.590 |
AsCl3 | Arsenous trichloride | 9.792 | 11.370 | -1.578 |
BCl3 | Borane, trichloro- | 7.154 | 8.700 | -1.546 |
BCl3 | Borane, trichloro- | 7.155 | 8.700 | -1.545 |
Cl2CS | Thiophosgene | 8.078 | 9.573 | -1.495 |
CH2Br2 | dibromomethane | 7.245 | 8.680 | -1.435 |
CH2Br2 | dibromomethane | 7.246 | 8.680 | -1.434 |
C2H3Br | vinyl bromide | 6.197 | 7.590 | -1.393 |
HCCCl | Chloroacetylene | 4.677 | 6.070 | -1.392 |
CH2Cl2 | Methylene chloride | 5.291 | 6.659 | -1.368 |
CH2Cl2 | Methylene chloride | 5.292 | 6.659 | -1.368 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 8.898 | 10.260 | -1.363 |
(CH3)3CC(CH3)3 | tetramethylbutane | 14.348 | 15.610 | -1.262 |
CH2CHCHCH2 | 1,3-Butadiene | 7.622 | 8.881 | -1.258 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.177 | 8.401 | -1.224 |
CHFCl2 | fluorodichloromethane | 5.393 | 6.611 | -1.217 |
CCl4 | Carbon tetrachloride | 8.809 | 10.002 | -1.194 |
Cl2 | Chlorine diatomic | 3.419 | 4.610 | -1.191 |
BrCN | Cyanogen bromide | 4.642 | 5.824 | -1.181 |
N2O4 | Dinitrogen tetroxide | 5.318 | 6.495 | -1.177 |
CCl2O | Phosgene | 5.623 | 6.790 | -1.167 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 8.964 | 10.120 | -1.156 |
C2H3Cl | Ethene, chloro- | 5.256 | 6.410 | -1.154 |
H2Se | Hydrogen selenide | 3.629 | 4.770 | -1.141 |
H2Se | Hydrogen selenide | 3.629 | 4.770 | -1.141 |
CFCl3 | Trichloromonofluoromethane | 7.109 | 8.249 | -1.141 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 6.893 | 8.030 | -1.137 |
PF3 | Phosphorus trifluoride | 3.280 | 4.414 | -1.134 |
Br2 | Bromine diatomic | 5.301 | 6.431 | -1.130 |
CHCl3 | Chloroform | 7.034 | 8.129 | -1.095 |
C2H4S | Thiirane | 5.838 | 6.910 | -1.072 |
C2H4S | Thiirane | 5.838 | 6.910 | -1.072 |
CH3Br | methyl bromide | 4.553 | 5.610 | -1.057 |
CH3CH2Cl | Ethyl chloride | 5.554 | 6.590 | -1.035 |
HBr | hydrogen bromide | 2.583 | 3.616 | -1.033 |
BBr3 | Boron tribromide | 10.324 | 11.351 | -1.027 |
C2H6O2S | Dimethyl sulfone | 7.383 | 8.401 | -1.018 |
C2H6O2S | Dimethyl sulfone | 7.383 | 8.401 | -1.017 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.494 | 6.499 | -1.005 |
C6H5CHO | benzaldehyde | 11.797 | 12.800 | -1.003 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 7.153 | 8.150 | -0.997 |
P | Phosphorus atom | 2.639 | 3.630 | -0.991 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.907 | 17.886 | -0.979 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.526 | 6.499 | -0.974 |
O3 | Ozone | 2.117 | 3.079 | -0.962 |
O3 | Ozone | 2.117 | 3.079 | -0.962 |
CH3SCH3 | Dimethyl sulfide | 6.607 | 7.550 | -0.943 |
CH3SCH3 | Dimethyl sulfide | 6.607 | 7.550 | -0.943 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.061 | 8.000 | -0.940 |
CF2Cl2 | difluorodichloromethane | 5.432 | 6.370 | -0.938 |
CF2Cl2 | difluorodichloromethane | 5.433 | 6.370 | -0.937 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 7.225 | 8.161 | -0.935 |
CHClCCl2 | Trichloroethylene | 8.819 | 9.751 | -0.932 |
CF3Br | Bromotrifluoromethane | 4.721 | 5.650 | -0.930 |
C5H11Cl | Pentane, 1-chloro- | 11.080 | 12.000 | -0.920 |
C10H8 | naphthalene | 16.488 | 17.400 | -0.912 |
C10H8 | naphthalene | 16.489 | 17.400 | -0.911 |
C5H5N | Pyridine | 8.601 | 9.493 | -0.892 |
OCS | Carbonyl sulfide | 4.198 | 5.090 | -0.892 |
CH2CCl2 | Ethene, 1,1-dichloro- | 6.977 | 7.830 | -0.853 |
H2S | Hydrogen sulfide | 2.785 | 3.631 | -0.846 |
H2S | Hydrogen sulfide | 2.785 | 3.631 | -0.845 |
H2S | Hydrogen sulfide | 2.785 | 3.631 | -0.845 |
CH3CH2SH | ethanethiol | 6.536 | 7.380 | -0.843 |
CH3CH2SH | ethanethiol | 6.537 | 7.380 | -0.843 |
CF3Cl | Methane, chlorotrifluoro- | 3.814 | 4.650 | -0.836 |
CF3Cl | Methane, chlorotrifluoro- | 3.814 | 4.650 | -0.836 |
CH3CH2CH2CN | Butanenitrile | 7.565 | 8.400 | -0.835 |
C2H8N2 | Ethylenediamine | 6.386 | 7.200 | -0.814 |
C3H4N2 | 1H-Pyrazole | 6.417 | 7.230 | -0.813 |
C4H5N | Pyrrole | 7.140 | 7.940 | -0.799 |
C4H5N | Pyrrole | 7.141 | 7.940 | -0.799 |
SeF6 | Selenium hexafluoride | 4.521 | 5.320 | -0.799 |
CH2ClCH2OH | 2-Chloroethanol | 6.086 | 6.880 | -0.795 |
C4H4O | Furan | 6.436 | 7.230 | -0.794 |
C4H4O | Furan | 6.436 | 7.230 | -0.794 |
CH3CH2SH | ethanethiol | 6.601 | 7.380 | -0.779 |
CH2FCl | fluorochloromethane | 3.731 | 4.509 | -0.779 |
CH2CO | Ketene | 3.631 | 4.400 | -0.769 |
CH2CO | Ketene | 3.631 | 4.400 | -0.769 |
CH2CHCHO | Acrolein | 5.618 | 6.379 | -0.761 |
CH3Cl | Methyl chloride | 3.656 | 4.416 | -0.760 |
CH3Cl | Methyl chloride | 3.656 | 4.416 | -0.760 |
CH3Cl | Methyl chloride | 3.656 | 4.416 | -0.760 |
C2H5Br | Ethyl bromide | 6.523 | 7.280 | -0.757 |
C2H5Br | Ethyl bromide | 6.523 | 7.280 | -0.757 |
C6H10O | cyclohexanone | 10.305 | 11.061 | -0.755 |
AsH3 | Arsine | 4.713 | 5.468 | -0.755 |
C6H15N | triethylamine | 12.638 | 13.380 | -0.742 |
HCl | Hydrogen chloride | 1.775 | 2.515 | -0.740 |
HCl | Hydrogen chloride | 1.775 | 2.515 | -0.740 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.276 | 8.000 | -0.725 |
CHCCH2CH3 | 1-Butyne | 6.686 | 7.410 | -0.724 |
C6H12 | Cyclohexane | 10.277 | 11.000 | -0.723 |
CH3CCH | propyne | 4.828 | 5.550 | -0.722 |
CH3CCH | propyne | 4.829 | 5.550 | -0.721 |
C5H8O | Cyclopentanone | 8.533 | 9.250 | -0.717 |
SO2 | Sulfur dioxide | 3.169 | 3.882 | -0.714 |
SO2 | Sulfur dioxide | 3.169 | 3.882 | -0.714 |
NH2CH2CH2CH3 | 1-Propanamine | 6.998 | 7.700 | -0.702 |
NO2 | Nitrogen dioxide | 2.210 | 2.910 | -0.700 |
NO2 | Nitrogen dioxide | 2.210 | 2.910 | -0.700 |
NO2 | Nitrogen dioxide | 2.210 | 2.910 | -0.700 |
N2H4 | Hydrazine | 2.793 | 3.460 | -0.667 |
N2H4 | Hydrazine | 2.793 | 3.460 | -0.667 |
N2H4 | Hydrazine | 2.793 | 3.460 | -0.667 |
C6H5NH2 | aniline | 10.922 | 11.581 | -0.658 |
As4 | Arsenic tetramer | 16.636 | 17.293 | -0.657 |
CH3CH2COOH | Propanoic Acid | 6.304 | 6.960 | -0.656 |
C6H6 | Benzene | 9.304 | 9.959 | -0.656 |
C3H4N2 | 1H-Imidazole | 6.436 | 7.090 | -0.654 |
C3H4N2 | 1H-Imidazole | 6.436 | 7.090 | -0.653 |
SF6 | Sulfur Hexafluoride | 3.840 | 4.490 | -0.650 |
CH3SOCH3 | Dimethyl sulfoxide | 7.325 | 7.969 | -0.644 |
CHF2Cl | difluorochloromethane | 3.798 | 4.440 | -0.641 |
NF3 | Nitrogen trifluoride | 2.171 | 2.810 | -0.639 |
NF3 | Nitrogen trifluoride | 2.171 | 2.810 | -0.639 |
SO3 | Sulfur trioxide | 3.673 | 4.297 | -0.625 |
SO3 | Sulfur trioxide | 3.673 | 4.297 | -0.624 |
CH3COCH2CH3 | 2-Butanone | 7.567 | 8.190 | -0.623 |
C6H12 | hex-1-ene | 11.028 | 11.650 | -0.623 |
CH3CH2NH2 | Ethylamine | 5.248 | 5.870 | -0.622 |
C2N2 | Cyanogen | 4.393 | 5.015 | -0.621 |
C5H10O | 3-Pentanone | 9.309 | 9.930 | -0.621 |
C9H20 | Nonane | 16.750 | 17.370 | -0.620 |
C2H2 | Acetylene | 2.867 | 3.487 | -0.620 |
C2H2 | Acetylene | 2.867 | 3.487 | -0.620 |
C2H6O2 | 1,2-Ethanediol | 5.091 | 5.710 | -0.619 |
N2O | Nitrous oxide | 2.381 | 2.998 | -0.617 |
N2O | Nitrous oxide | 2.381 | 2.998 | -0.617 |
CH2CHCHO | Acrolein | 5.769 | 6.379 | -0.611 |
CH2CHCHO | Acrolein | 5.769 | 6.379 | -0.610 |
F2SO | Thionyl Fluoride | 3.317 | 3.927 | -0.610 |
CF3CHF2 | pentafluoroethane | 4.017 | 4.623 | -0.606 |
CH3NO2 | Methane, nitro- | 4.194 | 4.800 | -0.606 |
CH3NO2 | Methane, nitro- | 4.194 | 4.800 | -0.605 |
C2H4 | Ethylene | 3.584 | 4.188 | -0.604 |
C2H4 | Ethylene | 3.584 | 4.188 | -0.604 |
CHOCHCHCH3 | 2-Butenal | 7.907 | 8.500 | -0.593 |
C2F6 | hexafluoroethane | 4.081 | 4.668 | -0.587 |
CH3COOH | Acetic acid | 4.565 | 5.149 | -0.584 |
GeF4 | Germanium tetrafluoride | 3.474 | 4.050 | -0.576 |
CH3CCCH3 | 2-Butyne | 6.908 | 7.480 | -0.573 |
C4H10O | Methyl propyl ether | 8.290 | 8.860 | -0.570 |
CHONH2 | formamide | 3.522 | 4.080 | -0.558 |
CHONH2 | formamide | 3.522 | 4.080 | -0.558 |
C2H4O | Ethylene oxide | 3.873 | 4.431 | -0.558 |
C2H4O | Ethylene oxide | 3.873 | 4.431 | -0.558 |
C3H6 | Cyclopropane | 5.093 | 5.640 | -0.547 |
C3H6 | Cyclopropane | 5.093 | 5.640 | -0.547 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.508 | 8.049 | -0.541 |
Si2H6 | disilane | 8.875 | 9.410 | -0.535 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.346 | 7.880 | -0.534 |
Si2H6 | disilane | 8.876 | 9.410 | -0.534 |
C4H4S | Thiophene | 8.483 | 9.010 | -0.526 |
CH3CH2OH | Ethanol | 4.591 | 5.112 | -0.522 |
CH3CH2OH | Ethanol | 4.591 | 5.112 | -0.522 |
CH2F2 | Methane, difluoro- | 2.241 | 2.761 | -0.519 |
CH2F2 | Methane, difluoro- | 2.242 | 2.761 | -0.519 |
CH3CH2CHO | Propanal | 5.832 | 6.350 | -0.518 |
CH3CH2CHO | Propanal | 5.832 | 6.350 | -0.518 |
CHF3 | Methane, trifluoro- | 2.286 | 2.801 | -0.515 |
CHF3 | Methane, trifluoro- | 2.286 | 2.801 | -0.515 |
CH3SH | Methanethiol | 4.675 | 5.186 | -0.511 |
CH3SH | Methanethiol | 4.675 | 5.186 | -0.511 |
CH3SH | Methanethiol | 4.675 | 5.186 | -0.511 |
C5H11N | Piperidine | 9.815 | 10.320 | -0.505 |
CH3OCH3 | Dimethyl ether | 4.657 | 5.160 | -0.503 |
CH3OCH3 | Dimethyl ether | 4.657 | 5.160 | -0.503 |
O2 | Oxygen diatomic | 1.060 | 1.562 | -0.502 |
C2H5CN | ethyl cyanide | 5.739 | 6.240 | -0.501 |
CH2CHCH3 | Propene | 5.494 | 5.990 | -0.496 |
CH2CHCH3 | Propene | 5.494 | 5.990 | -0.496 |
C10H22 | Decane | 18.607 | 19.100 | -0.493 |
CH2CHCH2CH3 | 1-Butene | 7.352 | 7.830 | -0.478 |
H2CO | Formaldehyde | 2.291 | 2.770 | -0.478 |
H2CO | Formaldehyde | 2.291 | 2.770 | -0.478 |
C5H12 | Pentane | 9.404 | 9.879 | -0.475 |
NH3 | Ammonia | 1.633 | 2.103 | -0.469 |
NH3 | Ammonia | 1.634 | 2.103 | -0.469 |
HCOOH | Formic acid | 2.855 | 3.319 | -0.464 |
HCOOH | Formic acid | 2.856 | 3.319 | -0.464 |
HCOOH | Formic acid | 2.856 | 3.319 | -0.464 |
CH3OCHO | methyl formate | 4.587 | 5.050 | -0.463 |
CH3CONH2 | Acetamide | 5.211 | 5.670 | -0.459 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.947 | 4.400 | -0.453 |
HCOOC2H5 | Ethyl formate | 6.430 | 6.880 | -0.450 |
H2O | Water | 1.053 | 1.501 | -0.448 |
H2O | Water | 1.053 | 1.501 | -0.448 |
C6H5NO2 | Nitrobenzene | 11.812 | 12.259 | -0.447 |
CH3COOCH3 | methyl acetate | 6.366 | 6.811 | -0.445 |
HCN | Hydrogen cyanide | 2.148 | 2.593 | -0.445 |
HCN | Hydrogen cyanide | 2.148 | 2.593 | -0.445 |
O2 | Oxygen diatomic | 1.131 | 1.562 | -0.431 |
O2 | Oxygen diatomic | 1.131 | 1.562 | -0.431 |
CH3COCH3 | Acetone | 5.842 | 6.270 | -0.428 |
CH3COCH3 | Acetone | 5.842 | 6.270 | -0.428 |
C4H8O2 | 1,4-Dioxane | 8.002 | 8.430 | -0.428 |
CH3OH | Methyl alcohol | 2.785 | 3.210 | -0.424 |
CH3OH | Methyl alcohol | 2.786 | 3.210 | -0.424 |
C4H10O | 1-Butanol | 8.146 | 8.570 | -0.424 |
CH3CH(CH3)CH3 | Isobutane | 7.595 | 8.009 | -0.414 |
CH3CH2CH2CH3 | Butane | 7.606 | 8.020 | -0.414 |
CH3CH2CH2CH3 | Butane | 7.606 | 8.020 | -0.414 |
NO | Nitric oxide | 1.285 | 1.698 | -0.414 |
NO | Nitric oxide | 1.285 | 1.698 | -0.414 |
HCOOH | Formic acid | 2.909 | 3.319 | -0.410 |
C6H14 | Hexane | 11.224 | 11.630 | -0.406 |
CH3CHCHCH3 | 2-Butene, (E)- | 7.480 | 7.880 | -0.401 |
C4H8O2 | Ethyl acetate | 8.220 | 8.620 | -0.400 |
C6H4Cl2 | 1,3-dichlorobenzene | 13.336 | 13.729 | -0.393 |
BF3 | Borane, trifluoro- | 2.030 | 2.420 | -0.390 |
SiH4 | Silane | 4.402 | 4.777 | -0.375 |
SiH4 | Silane | 4.402 | 4.777 | -0.375 |
C3H6O3 | 1,3,5-Trioxane | 6.647 | 7.020 | -0.372 |
C3H6O3 | 1,3,5-Trioxane | 6.647 | 7.020 | -0.372 |
CO2 | Carbon dioxide | 2.139 | 2.507 | -0.369 |
CO2 | Carbon dioxide | 2.139 | 2.507 | -0.369 |
PF5 | Phosphorus pentafluoride | 3.282 | 3.650 | -0.367 |
PF5 | Phosphorus pentafluoride | 3.283 | 3.650 | -0.367 |
CH3NH2 | methyl amine | 3.390 | 3.754 | -0.363 |
CH3NH2 | methyl amine | 3.390 | 3.754 | -0.363 |
CH3NH2 | methyl amine | 3.390 | 3.754 | -0.363 |
C4H10O | Ethoxy ethane | 8.367 | 8.730 | -0.362 |
C4H10O | Ethoxy ethane | 8.367 | 8.730 | -0.362 |
C3H7OC3H7 | di-n-propyl ether | 11.858 | 12.219 | -0.361 |
F2 | Fluorine diatomic | 0.809 | 1.160 | -0.351 |
C3H7OH | 1-Propanol | 6.337 | 6.670 | -0.333 |
CH2CCH2 | allene | 5.368 | 5.690 | -0.322 |
CH2CCH2 | allene | 5.368 | 5.690 | -0.322 |
B2H6 | Diborane | 4.796 | 5.115 | -0.319 |
B2H6 | Diborane | 4.796 | 5.115 | -0.319 |
B2H6 | Diborane | 4.797 | 5.115 | -0.318 |
CH3CN | Acetonitrile | 3.963 | 4.280 | -0.316 |
CH3CN | Acetonitrile | 3.964 | 4.280 | -0.316 |
C7H16 | heptane | 13.055 | 13.371 | -0.315 |
CH3F | Methyl fluoride | 2.227 | 2.540 | -0.313 |
CH3F | Methyl fluoride | 2.227 | 2.540 | -0.313 |
CH3F | Methyl fluoride | 2.227 | 2.540 | -0.313 |
C4H2 | Diacetylene | 6.517 | 6.811 | -0.294 |
PH3 | Phosphine | 3.949 | 4.237 | -0.288 |
PH3 | Phosphine | 3.949 | 4.237 | -0.287 |
PH3 | Phosphine | 3.950 | 4.237 | -0.286 |
N2 | Nitrogen diatomic | 1.435 | 1.710 | -0.275 |
N2 | Nitrogen diatomic | 1.435 | 1.710 | -0.275 |
N2 | Nitrogen diatomic | 1.435 | 1.710 | -0.275 |
CO | Carbon monoxide | 1.685 | 1.953 | -0.268 |
HF | Hydrogen fluoride | 0.539 | 0.800 | -0.261 |
C2H6 | Ethane | 3.994 | 4.226 | -0.232 |
Ne | Neon atom | 0.155 | 0.381 | -0.226 |
C3F6 | hexafluoropropene | 5.622 | 5.838 | -0.216 |
C2H6 | Ethane | 4.035 | 4.226 | -0.191 |
C2H6 | Ethane | 4.035 | 4.226 | -0.191 |
C2H6 | Ethane | 4.035 | 4.226 | -0.191 |
H2 | Hydrogen diatomic | 0.597 | 0.787 | -0.191 |
CH4 | Methane | 2.262 | 2.448 | -0.186 |
CH4 | Methane | 2.262 | 2.448 | -0.186 |
CH3NHCH3 | Dimethylamine | 5.269 | 5.447 | -0.178 |
C2H5F | fluoroethane | 3.996 | 4.164 | -0.168 |
CH3CHO | Acetaldehyde | 4.130 | 4.278 | -0.148 |
CH3CHO | Acetaldehyde | 4.130 | 4.278 | -0.148 |
C3H8 | Propane | 5.819 | 5.921 | -0.103 |
C3H8 | Propane | 5.819 | 5.921 | -0.103 |
C3H8 | Propane | 5.819 | 5.921 | -0.103 |
C2H5SC2H5 | Diethyl sulfide | 10.460 | 10.549 | -0.090 |
H2+ | Hydrogen cation | 0.408 | 0.469 | -0.062 |
C3H2N2 | Malononitrile | 5.734 | 5.790 | -0.056 |
GeH4 | Germane | 4.845 | 4.770 | 0.075 |
GeH4 | Germane | 4.846 | 4.770 | 0.076 |
N(CH3)3 | Trimethylamine | 7.170 | 7.076 | 0.094 |
C5H8 | Spiropentane | 8.272 | 8.049 | 0.223 |
N2 | Nitrogen diatomic | 2.159 | 1.710 | 0.449 |
C24H12 | Coronene | 43.026 | 42.499 | 0.527 |
C10H8 | Azulene | 18.001 | 15.520 | 2.481 |
CaO | Calcium monoxide | 7.241 | 2.841 | 4.401 |