III.G.11. |
Comparison of polarizabilities for MP2/aug-cc-pVDZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 8.751 | ||
N2 | Nitrogen diatomic | -2.354 | 1.710 | -4.064 |
NaLi | lithium sodium | 36.499 | 39.999 | -3.500 |
ClF3 | Chlorine trifluoride | 4.242 | 7.483 | -3.241 |
SiH3Cl | chlorosilane | 6.191 | 9.113 | -2.923 |
SiH3Cl | chlorosilane | 6.193 | 9.113 | -2.921 |
ClF3 | Chlorine trifluoride | 4.620 | 7.483 | -2.864 |
NO2 | Nitrogen dioxide | 1.361 | 2.910 | -1.549 |
NO2 | Nitrogen dioxide | 1.370 | 2.910 | -1.541 |
NO2 | Nitrogen dioxide | 1.370 | 2.910 | -1.541 |
BeH2 | beryllium dihydride | 2.914 | 4.340 | -1.426 |
O3 | Ozone | 2.231 | 3.079 | -0.849 |
O3 | Ozone | 2.231 | 3.079 | -0.849 |
HCCCl | Chloroacetylene | 5.367 | 6.070 | -0.703 |
BCl3 | Borane, trichloro- | 8.002 | 8.700 | -0.698 |
BCl3 | Borane, trichloro- | 8.002 | 8.700 | -0.698 |
PBr3 | Phosphorus tribromide | 13.754 | 14.380 | -0.626 |
CH2CHCHCH2 | 1,3-Butadiene | 8.266 | 8.881 | -0.615 |
CH2Br2 | dibromomethane | 8.167 | 8.680 | -0.513 |
PF3 | Phosphorus trifluoride | 3.907 | 4.414 | -0.508 |
CH2Cl2 | Methylene chloride | 6.169 | 6.659 | -0.490 |
CH2Cl2 | Methylene chloride | 6.169 | 6.659 | -0.490 |
BrCN | Cyanogen bromide | 5.346 | 5.824 | -0.477 |
C2H3Cl | Ethene, chloro- | 5.955 | 6.410 | -0.456 |
CH3CH2Cl | Ethyl chloride | 6.140 | 6.590 | -0.449 |
PCl3 | Phosphorus trichloride | 10.219 | 10.634 | -0.414 |
CH3Br | methyl bromide | 5.211 | 5.610 | -0.399 |
AsCl3 | Arsenous trichloride | 10.983 | 11.370 | -0.387 |
Cl2CS | Thiophosgene | 9.199 | 9.573 | -0.374 |
H2Se | Hydrogen selenide | 4.399 | 4.770 | -0.371 |
H2Se | Hydrogen selenide | 4.399 | 4.770 | -0.371 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.146 | 6.499 | -0.353 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.156 | 6.499 | -0.344 |
CH3CH2CH2CN | Butanenitrile | 8.058 | 8.400 | -0.342 |
GeCl4 | Germanium Tetrachloride | 12.152 | 12.490 | -0.339 |
C2H4S | Thiirane | 6.615 | 6.910 | -0.295 |
C2H4S | Thiirane | 6.615 | 6.910 | -0.295 |
Cl2 | Chlorine diatomic | 4.325 | 4.610 | -0.285 |
Cl2 | Chlorine diatomic | 4.326 | 4.610 | -0.284 |
CS2 | Carbon disulfide | 8.470 | 8.749 | -0.279 |
CS2 | Carbon disulfide | 8.470 | 8.749 | -0.279 |
O2 | Oxygen diatomic | 1.284 | 1.562 | -0.278 |
O2 | Oxygen diatomic | 1.284 | 1.562 | -0.278 |
O2 | Oxygen diatomic | 1.284 | 1.562 | -0.278 |
AsH3 | Arsine | 5.190 | 5.468 | -0.278 |
CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.124 | 8.401 | -0.276 |
NO | Nitric oxide | 1.437 | 1.698 | -0.261 |
NO | Nitric oxide | 1.437 | 1.698 | -0.261 |
NO | Nitric oxide | 1.437 | 1.698 | -0.261 |
O2 | Oxygen diatomic | 1.309 | 1.562 | -0.253 |
Cl | Chlorine atom | 1.937 | 2.180 | -0.243 |
Cl | Chlorine atom | 1.937 | 2.180 | -0.243 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 7.788 | 8.030 | -0.242 |
CH3SCH3 | Dimethyl sulfide | 7.309 | 7.550 | -0.241 |
CH3SCH3 | Dimethyl sulfide | 7.309 | 7.550 | -0.241 |
Si2H6 | disilane | 9.187 | 9.410 | -0.223 |
Si2H6 | disilane | 9.187 | 9.410 | -0.223 |
CCl2O | Phosgene | 6.567 | 6.790 | -0.222 |
Ar | Argon atom | 1.447 | 1.664 | -0.218 |
NH2CH2CH2CH3 | 1-Propanamine | 7.505 | 7.700 | -0.195 |
CH3CH2NH2 | Ethylamine | 5.680 | 5.870 | -0.190 |
CH3CCH | propyne | 5.365 | 5.550 | -0.185 |
CH3CCH | propyne | 5.365 | 5.550 | -0.185 |
CH2F2 | Methane, difluoro- | 2.581 | 2.761 | -0.180 |
CH2F2 | Methane, difluoro- | 2.582 | 2.761 | -0.179 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 7.974 | 8.150 | -0.176 |
C5H8O | Cyclopentanone | 9.080 | 9.250 | -0.170 |
CH3Cl | Methyl chloride | 4.246 | 4.416 | -0.170 |
CH3Cl | Methyl chloride | 4.246 | 4.416 | -0.170 |
CH3Cl | Methyl chloride | 4.246 | 4.416 | -0.170 |
C3H6 | Cyclopropane | 5.475 | 5.640 | -0.165 |
C3H6 | Cyclopropane | 5.475 | 5.640 | -0.165 |
H2CO | Formaldehyde | 2.606 | 2.770 | -0.164 |
H2CO | Formaldehyde | 2.606 | 2.770 | -0.164 |
H2CO | Formaldehyde | 2.606 | 2.770 | -0.164 |
C4H10O | Methyl propyl ether | 8.697 | 8.860 | -0.163 |
H2CO | Formaldehyde | 2.607 | 2.770 | -0.163 |
CH2CHCHO | Acrolein | 6.224 | 6.379 | -0.155 |
CH3OCH3 | Dimethyl ether | 5.011 | 5.160 | -0.149 |
C5H10O | 3-Pentanone | 9.781 | 9.930 | -0.149 |
CHCCH2CH3 | 1-Butyne | 7.261 | 7.410 | -0.149 |
C2H4O | Ethylene oxide | 4.284 | 4.431 | -0.147 |
CH3OCH3 | Dimethyl ether | 5.013 | 5.160 | -0.146 |
SiH4 | Silane | 4.632 | 4.777 | -0.146 |
SiH4 | Silane | 4.632 | 4.777 | -0.146 |
SiH4 | Silane | 4.632 | 4.777 | -0.146 |
C2H4O | Ethylene oxide | 4.285 | 4.431 | -0.146 |
O | Oxygen atom | 0.657 | 0.802 | -0.145 |
H2S | Hydrogen sulfide | 3.487 | 3.631 | -0.143 |
H2S | Hydrogen sulfide | 3.487 | 3.631 | -0.143 |
H2S | Hydrogen sulfide | 3.487 | 3.631 | -0.143 |
NF3 | Nitrogen trifluoride | 2.669 | 2.810 | -0.141 |
NF3 | Nitrogen trifluoride | 2.669 | 2.810 | -0.141 |
HCl | Hydrogen chloride | 2.375 | 2.515 | -0.140 |
HCl | Hydrogen chloride | 2.375 | 2.515 | -0.140 |
HCl | Hydrogen chloride | 2.376 | 2.515 | -0.139 |
CH3CH2OH | Ethanol | 4.975 | 5.112 | -0.137 |
CH3CH2OH | Ethanol | 4.975 | 5.112 | -0.137 |
C2N2 | Cyanogen | 4.881 | 5.015 | -0.134 |
C2N2 | Cyanogen | 4.881 | 5.015 | -0.134 |
F | Fluorine atom | 0.433 | 0.557 | -0.124 |
F | Fluorine atom | 0.433 | 0.557 | -0.124 |
H2O | Water | 1.378 | 1.501 | -0.123 |
H2O | Water | 1.379 | 1.501 | -0.123 |
CF3Cl | Methane, chlorotrifluoro- | 4.532 | 4.650 | -0.118 |
CH3CH2SH | ethanethiol | 7.262 | 7.380 | -0.117 |
CH3CH2SH | ethanethiol | 7.262 | 7.380 | -0.117 |
CH3CH2CHO | Propanal | 6.238 | 6.350 | -0.112 |
CH3CH2CHO | Propanal | 6.239 | 6.350 | -0.111 |
B2H6 | Diborane | 5.005 | 5.115 | -0.110 |
B2H6 | Diborane | 5.006 | 5.115 | -0.110 |
GeF4 | Germanium tetrafluoride | 3.946 | 4.050 | -0.103 |
CHF3 | Methane, trifluoro- | 2.698 | 2.801 | -0.103 |
CHF3 | Methane, trifluoro- | 2.698 | 2.801 | -0.102 |
C | Carbon atom | 1.659 | 1.760 | -0.101 |
C | Carbon atom | 1.659 | 1.760 | -0.101 |
CH3CH2COOH | Propanoic Acid | 6.861 | 6.960 | -0.099 |
HCN | Hydrogen cyanide | 2.494 | 2.593 | -0.099 |
HCN | Hydrogen cyanide | 2.494 | 2.593 | -0.099 |
BBr3 | Boron tribromide | 11.252 | 11.351 | -0.099 |
HCN | Hydrogen cyanide | 2.495 | 2.593 | -0.099 |
CH3CH2CH2CH3 | Butane | 7.923 | 8.020 | -0.097 |
CH3CH2CH2CH3 | Butane | 7.923 | 8.020 | -0.097 |
CH3CCCH3 | 2-Butyne | 7.386 | 7.480 | -0.095 |
C2H4 | Ethylene | 4.094 | 4.188 | -0.093 |
C2H4 | Ethylene | 4.094 | 4.188 | -0.093 |
C2H4 | Ethylene | 4.094 | 4.188 | -0.093 |
N | Nitrogen atom | 1.008 | 1.100 | -0.092 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 8.069 | 8.161 | -0.092 |
CH3CH2SH | ethanethiol | 7.289 | 7.380 | -0.091 |
C2H2 | Acetylene | 3.397 | 3.487 | -0.090 |
C2H2 | Acetylene | 3.397 | 3.487 | -0.090 |
CH3CH(CH3)CH3 | Isobutane | 7.922 | 8.009 | -0.088 |
CH3CH(CH3)CH3 | Isobutane | 7.922 | 8.009 | -0.088 |
Ne | Neon atom | 0.295 | 0.381 | -0.086 |
Ne | Neon atom | 0.295 | 0.381 | -0.086 |
C2H6O2S | Dimethyl sulfone | 8.315 | 8.401 | -0.086 |
CSe2 | Carbon diselenide | 11.187 | 11.269 | -0.083 |
F2 | Fluorine diatomic | 1.081 | 1.160 | -0.080 |
F2 | Fluorine diatomic | 1.081 | 1.160 | -0.080 |
C2H6O2 | 1,2-Ethanediol | 5.631 | 5.710 | -0.079 |
SeF6 | Selenium hexafluoride | 5.244 | 5.320 | -0.076 |
P | Phosphorus atom | 3.559 | 3.630 | -0.071 |
BF3 | Borane, trifluoro- | 2.351 | 2.420 | -0.069 |
N | Nitrogen atom | 1.035 | 1.100 | -0.065 |
CH3OH | Methyl alcohol | 3.144 | 3.210 | -0.065 |
CH3OH | Methyl alcohol | 3.144 | 3.210 | -0.065 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.938 | 8.000 | -0.062 |
HF | Hydrogen fluoride | 0.739 | 0.800 | -0.061 |
HF | Hydrogen fluoride | 0.739 | 0.800 | -0.061 |
HF | Hydrogen fluoride | 0.740 | 0.800 | -0.061 |
CH2ClCH2OH | 2-Chloroethanol | 6.820 | 6.880 | -0.060 |
C2H5CN | ethyl cyanide | 6.187 | 6.240 | -0.053 |
H2+ | Hydrogen cation | 0.420 | 0.469 | -0.049 |
CH3F | Methyl fluoride | 2.494 | 2.540 | -0.046 |
CH3F | Methyl fluoride | 2.494 | 2.540 | -0.046 |
CH3F | Methyl fluoride | 2.495 | 2.540 | -0.044 |
CH3COOH | Acetic acid | 5.105 | 5.149 | -0.044 |
CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 8.006 | 8.049 | -0.044 |
N2H4 | Hydrazine | 3.419 | 3.460 | -0.041 |
N2H4 | Hydrazine | 3.419 | 3.460 | -0.041 |
C6H12 | hex-1-ene | 11.611 | 11.650 | -0.039 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.843 | 7.880 | -0.037 |
NH3 | Ammonia | 2.081 | 2.103 | -0.022 |
NH3 | Ammonia | 2.081 | 2.103 | -0.022 |
NH3 | Ammonia | 2.081 | 2.103 | -0.022 |
N2O | Nitrous oxide | 2.980 | 2.998 | -0.018 |
N2O | Nitrous oxide | 2.980 | 2.998 | -0.018 |
N2O | Nitrous oxide | 2.981 | 2.998 | -0.016 |
H2 | Hydrogen diatomic | 0.771 | 0.787 | -0.016 |
H2 | Hydrogen diatomic | 0.771 | 0.787 | -0.016 |
CF2Cl2 | difluorodichloromethane | 6.362 | 6.370 | -0.009 |
CH2CHCH3 | Propene | 5.983 | 5.990 | -0.006 |
CH2CHCH3 | Propene | 5.984 | 5.990 | -0.006 |
CH2CO | Ketene | 4.396 | 4.400 | -0.003 |
CH3CHCHCH3 | 2-Butene, (E)- | 7.877 | 7.880 | -0.003 |
CHCl3 | Chloroform | 8.126 | 8.129 | -0.003 |
CHCl3 | Chloroform | 8.126 | 8.129 | -0.003 |
CH2CO | Ketene | 4.399 | 4.400 | -0.000 |
CF3CHF2 | pentafluoroethane | 4.625 | 4.623 | 0.001 |
CO | Carbon monoxide | 1.961 | 1.953 | 0.008 |
CO | Carbon monoxide | 1.961 | 1.953 | 0.008 |
CH2CHCHO | Acrolein | 6.388 | 6.379 | 0.008 |
CH3COCH3 | Acetone | 6.279 | 6.270 | 0.009 |
CH3COCH3 | Acetone | 6.280 | 6.270 | 0.010 |
H | Hydrogen atom | 0.683 | 0.667 | 0.016 |
HCOOH | Formic acid | 3.339 | 3.319 | 0.019 |
HCOOH | Formic acid | 3.339 | 3.319 | 0.019 |
HCOOH | Formic acid | 3.339 | 3.319 | 0.019 |
N2 | Nitrogen diatomic | 1.733 | 1.710 | 0.022 |
N2 | Nitrogen diatomic | 1.733 | 1.710 | 0.022 |
N2 | Nitrogen diatomic | 1.733 | 1.710 | 0.022 |
N2 | Nitrogen diatomic | 1.733 | 1.710 | 0.022 |
CH2CCl2 | Ethene, 1,1-dichloro- | 7.855 | 7.830 | 0.025 |
C4H10O | Ethoxy ethane | 8.757 | 8.730 | 0.027 |
CH2CHCH2CH3 | 1-Butene | 7.868 | 7.830 | 0.037 |
CH4 | Methane | 2.487 | 2.448 | 0.039 |
CH4 | Methane | 2.487 | 2.448 | 0.039 |
CH4 | Methane | 2.487 | 2.448 | 0.039 |
C4H10O | 1-Butanol | 8.611 | 8.570 | 0.042 |
C2H6 | Ethane | 4.272 | 4.226 | 0.046 |
C2H6 | Ethane | 4.272 | 4.226 | 0.046 |
C2H6 | Ethane | 4.272 | 4.226 | 0.046 |
CH3NO2 | Methane, nitro- | 4.860 | 4.800 | 0.060 |
CH3OCHO | methyl formate | 5.110 | 5.050 | 0.060 |
CCl4 | Carbon tetrachloride | 10.063 | 10.002 | 0.060 |
CCl4 | Carbon tetrachloride | 10.063 | 10.002 | 0.060 |
C4H4O | Furan | 7.295 | 7.230 | 0.065 |
C10H22 | Decane | 19.169 | 19.100 | 0.069 |
C3H7OH | 1-Propanol | 6.747 | 6.670 | 0.077 |
CH3CN | Acetonitrile | 4.361 | 4.280 | 0.081 |
CH3CN | Acetonitrile | 4.361 | 4.280 | 0.081 |
HCOOH | Formic acid | 3.402 | 3.319 | 0.082 |
C2F6 | hexafluoroethane | 4.750 | 4.668 | 0.083 |
CH3NH2 | methyl amine | 3.841 | 3.754 | 0.087 |
CH3NH2 | methyl amine | 3.841 | 3.754 | 0.087 |
CH3NH2 | methyl amine | 3.841 | 3.754 | 0.087 |
CO | Carbon monoxide | 2.047 | 1.953 | 0.094 |
CHONH2 | formamide | 4.176 | 4.080 | 0.096 |
CHONH2 | formamide | 4.176 | 4.080 | 0.097 |
OCS | Carbonyl sulfide | 5.187 | 5.090 | 0.097 |
HCOOC2H5 | Ethyl formate | 6.979 | 6.880 | 0.099 |
OCS | Carbonyl sulfide | 5.190 | 5.090 | 0.100 |
CH3CHOHCH3 | Isopropyl alcohol | 6.797 | 6.670 | 0.127 |
CO2 | Carbon dioxide | 2.638 | 2.507 | 0.131 |
CO2 | Carbon dioxide | 2.638 | 2.507 | 0.131 |
CO2 | Carbon dioxide | 2.638 | 2.507 | 0.131 |
CH3SOCH3 | Dimethyl sulfoxide | 8.103 | 7.969 | 0.134 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 8.146 | 8.000 | 0.145 |
C4H8O2 | Ethyl acetate | 8.786 | 8.620 | 0.167 |
C3H8 | Propane | 6.090 | 5.921 | 0.168 |
C3H8 | Propane | 6.090 | 5.921 | 0.168 |
C3H8 | Propane | 6.090 | 5.921 | 0.169 |
SO2 | Sulfur dioxide | 4.055 | 3.882 | 0.173 |
SO2 | Sulfur dioxide | 4.055 | 3.882 | 0.173 |
CH3SH | Methanethiol | 5.378 | 5.186 | 0.192 |
CH3SH | Methanethiol | 5.378 | 5.186 | 0.192 |
CH3SH | Methanethiol | 5.379 | 5.186 | 0.192 |
SF6 | Sulfur Hexafluoride | 4.685 | 4.490 | 0.195 |
SF6 | Sulfur Hexafluoride | 4.685 | 4.490 | 0.195 |
C6H5CHO | benzaldehyde | 13.004 | 12.800 | 0.204 |
C3H6O3 | 1,3,5-Trioxane | 7.232 | 7.020 | 0.213 |
CH3CHO | Acetaldehyde | 4.503 | 4.278 | 0.224 |
CH3CHO | Acetaldehyde | 4.503 | 4.278 | 0.225 |
C6H5F | Fluorobenzene | 10.429 | 10.200 | 0.229 |
PH3 | Phosphine | 4.483 | 4.237 | 0.247 |
PH3 | Phosphine | 4.484 | 4.237 | 0.247 |
PH3 | Phosphine | 4.484 | 4.237 | 0.247 |
F2SO | Thionyl Fluoride | 4.181 | 3.927 | 0.254 |
CH3CONH2 | Acetamide | 5.924 | 5.670 | 0.254 |
CH3NHCH3 | Dimethylamine | 5.703 | 5.447 | 0.256 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 18.144 | 17.886 | 0.258 |
C3H4N2 | 1H-Imidazole | 7.371 | 7.090 | 0.281 |
GeH4 | Germane | 5.073 | 4.770 | 0.302 |
GeH4 | Germane | 5.073 | 4.770 | 0.302 |
C4H5N | Pyrrole | 8.247 | 7.940 | 0.307 |
PF5 | Phosphorus pentafluoride | 3.973 | 3.650 | 0.324 |
CH2CCH2 | allene | 6.025 | 5.690 | 0.335 |
CH2CCH2 | allene | 6.025 | 5.690 | 0.335 |
SO3 | Sulfur trioxide | 4.662 | 4.297 | 0.364 |
SO3 | Sulfur trioxide | 4.662 | 4.297 | 0.364 |
C4H2 | Diacetylene | 7.218 | 6.811 | 0.408 |
C4H2 | Diacetylene | 7.223 | 6.811 | 0.412 |
C4H2 | Diacetylene | 7.223 | 6.811 | 0.412 |
C6H6 | Benzene | 10.465 | 9.959 | 0.505 |
C3F6 | hexafluoropropene | 6.345 | 5.838 | 0.507 |
N(CH3)3 | Trimethylamine | 7.649 | 7.076 | 0.573 |
As4 | Arsenic tetramer | 17.868 | 17.293 | 0.575 |
P4 | Phosphorus tetramer | 14.199 | 13.589 | 0.610 |
C10H8 | naphthalene | 18.124 | 17.400 | 0.724 |
C6H4Cl2 | 1,3-dichlorobenzene | 14.701 | 13.729 | 0.972 |
C10H8 | Azulene | 20.086 | 15.520 | 4.566 |