III.G.11. |
Comparison of polarizabilities for B1B95/cc-pV(T+d)Z
species | name | calculated | experimental | difference |
---|---|---|---|---|
NaLi | lithium sodium | 33.320 | 39.999 | -6.680 |
ClF3 | Chlorine trifluoride | 3.164 | 7.483 | -4.320 |
Li | Lithium atom | 20.324 | 24.330 | -4.006 |
ClF3 | Chlorine trifluoride | 3.736 | 7.483 | -3.748 |
SiH3Cl | chlorosilane | 5.629 | 9.113 | -3.484 |
CS2 | Carbon disulfide | 6.940 | 8.749 | -1.809 |
C5H12O | 1-Pentanol | 9.826 | 11.581 | -1.754 |
Cl2CS | Thiophosgene | 7.967 | 9.573 | -1.606 |
BeH2 | beryllium dihydride | 2.772 | 4.340 | -1.568 |
Na | Sodium atom | 22.633 | 24.110 | -1.476 |
CH2Cl2 | Methylene chloride | 5.228 | 6.659 | -1.431 |
CH2CHCHCH2 | 1,3-Butadiene | 7.520 | 8.881 | -1.360 |
N2O4 | Dinitrogen tetroxide | 5.137 | 6.495 | -1.358 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.602 | 17.886 | -1.284 |
C2H6O2S | Dimethyl sulfone | 7.139 | 8.401 | -1.262 |
Cl2 | Chlorine diatomic | 3.384 | 4.610 | -1.226 |
C2H4S | Thiirane | 5.735 | 6.910 | -1.175 |
C6H5OCH3 | Anisole | 11.950 | 13.100 | -1.150 |
C10H8 | naphthalene | 16.254 | 17.400 | -1.146 |
S | Sulfur atom | 1.855 | 2.900 | -1.045 |
CF2Cl2 | difluorodichloromethane | 5.353 | 6.370 | -1.017 |
C5H12 | Propane, 2,2-dimethyl- | 9.238 | 10.240 | -1.001 |
C5H5N | Pyridine | 8.498 | 9.493 | -0.996 |
O3 | Ozone | 2.090 | 3.079 | -0.989 |
C6H5F | Fluorobenzene | 9.223 | 10.200 | -0.977 |
C6H12 | hex-1-ene | 10.675 | 11.650 | -0.976 |
C6H5OH | phenol | 9.948 | 10.909 | -0.961 |
C6H5CHCH2 | Styrene | 13.458 | 14.409 | -0.952 |
CH3CH2SH | ethanethiol | 6.436 | 7.380 | -0.944 |
OCS | Carbonyl sulfide | 4.158 | 5.090 | -0.932 |
C2H8N2 | Ethylenediamine | 6.288 | 7.200 | -0.912 |
C6H10O | cyclohexanone | 10.166 | 11.061 | -0.895 |
C3H4N2 | 1H-Pyrazole | 6.338 | 7.230 | -0.892 |
H2S | Hydrogen sulfide | 2.749 | 3.631 | -0.882 |
H2S | Hydrogen sulfide | 2.751 | 3.631 | -0.880 |
C4H5N | Pyrrole | 7.061 | 7.940 | -0.879 |
C4H4O | Furan | 6.361 | 7.230 | -0.869 |
C6H12 | Cyclohexane | 10.152 | 11.000 | -0.848 |
Cl | Chlorine atom | 1.336 | 2.180 | -0.844 |
Cl | Chlorine atom | 1.336 | 2.180 | -0.844 |
CH3CH(NH2)CH3 | 2-Propanamine | 6.931 | 7.769 | -0.838 |
SO2 | Sulfur dioxide | 3.077 | 3.882 | -0.806 |
CH2CO | Ketene | 3.597 | 4.400 | -0.803 |
C6H5NH2 | aniline | 10.785 | 11.581 | -0.796 |
CH3Cl | Methyl chloride | 3.621 | 4.416 | -0.795 |
SO2 | Sulfur dioxide | 3.091 | 3.882 | -0.792 |
SO3 | Sulfur trioxide | 3.521 | 4.297 | -0.776 |
CH3CCH | propyne | 4.790 | 5.550 | -0.760 |
C6H6 | Benzene | 9.199 | 9.959 | -0.760 |
C5H10 | 2-Pentene, (E)- | 9.096 | 9.839 | -0.744 |
C3H4N2 | 1H-Imidazole | 6.351 | 7.090 | -0.739 |
HCl | Hydrogen chloride | 1.778 | 2.515 | -0.737 |
HCl | Hydrogen chloride | 1.779 | 2.515 | -0.736 |
F2SO | Thionyl Fluoride | 3.197 | 3.927 | -0.730 |
CH3COCH2CH3 | 2-Butanone | 7.463 | 8.190 | -0.727 |
NO2 | Nitrogen dioxide | 2.185 | 2.910 | -0.726 |
C4H4O2 | 2-Oxetanone, 4-methylene- | 7.276 | 8.000 | -0.725 |
N2H4 | Hydrazine | 2.749 | 3.460 | -0.711 |
NF3 | Nitrogen trifluoride | 2.101 | 2.810 | -0.708 |
CHOCHCHCH3 | 2-Butenal | 7.796 | 8.500 | -0.704 |
C5H10 | Cyclopentane | 8.467 | 9.170 | -0.703 |
CH3CH2NH2 | Ethylamine | 5.168 | 5.870 | -0.702 |
C2H6O2 | 1,2-Ethanediol | 5.013 | 5.710 | -0.697 |
CH2CHCHO | Acrolein | 5.686 | 6.379 | -0.694 |
C5H10O | 2-Pentanone | 9.245 | 9.930 | -0.684 |
C2N2 | Cyanogen | 4.340 | 5.015 | -0.675 |
C3H8O2 | Methane, dimethoxy- | 7.029 | 7.700 | -0.671 |
CH3NO2 | Methane, nitro- | 4.131 | 4.800 | -0.669 |
CHOCH2CH2CH3 | Butanal | 7.514 | 8.180 | -0.666 |
C5H11N | Piperidine | 9.655 | 10.320 | -0.664 |
C2F6 | hexafluoroethane | 4.006 | 4.668 | -0.662 |
C6H5CH3 | toluene | 11.202 | 11.861 | -0.659 |
C6H5NO2 | Nitrobenzene | 11.602 | 12.259 | -0.657 |
C5H12O | Propane, 1-ethoxy- | 10.023 | 10.680 | -0.656 |
CH3COOH | Acetic acid | 4.493 | 5.149 | -0.656 |
C5H11N | Piperidine | 9.676 | 10.320 | -0.644 |
N2O | Nitrous oxide | 2.358 | 2.998 | -0.640 |
C3H8O3 | 1,2,3-Propanetriol | 7.220 | 7.860 | -0.640 |
C2H2 | Acetylene | 2.848 | 3.487 | -0.639 |
C2H4 | Ethylene | 3.552 | 4.188 | -0.635 |
CH3CCCH3 | 2-Butyne | 6.847 | 7.480 | -0.633 |
C6H10 | 1-Hexyne | 10.269 | 10.900 | -0.632 |
CHONH2 | formamide | 3.456 | 4.080 | -0.624 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.269 | 7.880 | -0.612 |
C2H4O | Ethylene oxide | 3.820 | 4.431 | -0.611 |
C3H6 | Cyclopropane | 5.034 | 5.640 | -0.606 |
Si2H6 | disilane | 8.805 | 9.410 | -0.604 |
CH3CH2CHO | Propanal | 5.749 | 6.350 | -0.600 |
C10H16 | adamantane | 15.334 | 15.930 | -0.596 |
C5H12 | Pentane | 9.293 | 9.879 | -0.586 |
CH3CH2OH | Ethanol | 4.527 | 5.112 | -0.585 |
CH3SH | Methanethiol | 4.603 | 5.186 | -0.583 |
CH3OCH3 | Dimethyl ether | 4.587 | 5.160 | -0.572 |
C4H8O2 | 1,4-Dioxane | 7.860 | 8.430 | -0.570 |
C4H10O | 2-Butanol, (.+/-.)- | 8.011 | 8.570 | -0.558 |
CHF3 | Methane, trifluoro- | 2.246 | 2.801 | -0.554 |
CH2F2 | Methane, difluoro- | 2.209 | 2.761 | -0.552 |
CH2CHCH3 | Propene | 5.438 | 5.990 | -0.552 |
CH2F2 | Methane, difluoro- | 2.209 | 2.761 | -0.552 |
CF4 | Carbon tetrafluoride | 2.274 | 2.824 | -0.551 |
CH3COOCH3 | methyl acetate | 6.267 | 6.811 | -0.544 |
CH3OCHO | methyl formate | 4.510 | 5.050 | -0.540 |
C6H14 | Hexane | 11.092 | 11.630 | -0.537 |
HCOOH | Formic acid | 2.804 | 3.319 | -0.515 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.887 | 4.400 | -0.512 |
CH3COCH3 | Acetone | 5.758 | 6.270 | -0.511 |
CH3CONH2 | Acetamide | 5.159 | 5.670 | -0.510 |
H2CO | Formaldehyde | 2.260 | 2.770 | -0.510 |
CH3CH2CH2CH3 | Butane | 7.517 | 8.020 | -0.502 |
CH3CH(CH3)CH3 | Isobutane | 7.508 | 8.009 | -0.501 |
B | Boron atom | 2.530 | 3.030 | -0.500 |
C | Carbon atom | 1.268 | 1.760 | -0.492 |
C3H6O3 | 1,3,5-Trioxane | 6.528 | 7.020 | -0.491 |
NH3 | Ammonia | 1.613 | 2.103 | -0.489 |
C4H10O | Ethoxy ethane | 8.241 | 8.730 | -0.489 |
C4H5N | (E)-2-Butenenitrile | 7.714 | 8.201 | -0.486 |
CH3CHCHCH3 | 2-Butene, (E)- | 7.400 | 7.880 | -0.481 |
C7H16 | heptane | 12.899 | 13.371 | -0.472 |
H2O | Water | 1.037 | 1.501 | -0.464 |
HCN | Hydrogen cyanide | 2.131 | 2.593 | -0.463 |
PF5 | Phosphorus pentafluoride | 3.187 | 3.650 | -0.463 |
CH3OH | Methyl alcohol | 2.749 | 3.210 | -0.461 |
C5H9N | Propanenitrile, 2,2-dimethyl- | 9.149 | 9.591 | -0.442 |
O2 | Oxygen diatomic | 1.121 | 1.562 | -0.441 |
NO | Nitric oxide | 1.274 | 1.698 | -0.424 |
BF3 | Borane, trifluoro- | 1.999 | 2.420 | -0.421 |
CH3NH2 | methyl amine | 3.347 | 3.754 | -0.406 |
O | Oxygen atom | 0.397 | 0.802 | -0.405 |
SiH4 | Silane | 4.381 | 4.777 | -0.397 |
CO2 | Carbon dioxide | 2.112 | 2.507 | -0.395 |
H | Hydrogen atom | 0.281 | 0.667 | -0.386 |
CH2CCH2 | allene | 5.309 | 5.690 | -0.381 |
CH3CHOHCH3 | Isopropyl alcohol | 6.291 | 6.670 | -0.379 |
C4H2 | Diacetylene | 6.437 | 6.811 | -0.374 |
C3H7OH | 1-Propanol | 6.302 | 6.670 | -0.368 |
F2 | Fluorine diatomic | 0.797 | 1.160 | -0.364 |
CH3CN | Acetonitrile | 3.928 | 4.280 | -0.352 |
PH3 | Phosphine | 3.894 | 4.237 | -0.343 |
CH3F | Methyl fluoride | 2.201 | 2.540 | -0.339 |
B2H6 | Diborane | 4.785 | 5.115 | -0.330 |
F | Fluorine atom | 0.240 | 0.557 | -0.317 |
CO | Carbon monoxide | 1.668 | 1.953 | -0.285 |
N2 | Nitrogen diatomic | 1.427 | 1.710 | -0.283 |
FCN | Cyanogen fluoride | 2.275 | 2.550 | -0.275 |
HF | Hydrogen fluoride | 0.531 | 0.800 | -0.269 |
C6H5CN | phenyl cyanide | 11.720 | 11.981 | -0.260 |
CH3NHCH3 | Dimethylamine | 5.195 | 5.447 | -0.252 |
C2H6 | Ethane | 3.992 | 4.226 | -0.234 |
C2H5F | fluoroethane | 3.945 | 4.164 | -0.219 |
CH3CHO | Acetaldehyde | 4.066 | 4.278 | -0.212 |
CH4 | Methane | 2.241 | 2.448 | -0.207 |
HD | Deuterium hydride | 0.595 | 0.791 | -0.196 |
H2 | Hydrogen diatomic | 0.595 | 0.787 | -0.192 |
D2 | Deuterium diatomic | 0.595 | 0.783 | -0.188 |
C3H8 | Propane | 5.752 | 5.921 | -0.169 |
He | Helium atom | 0.095 | 0.208 | -0.113 |
C3H2N2 | Malononitrile | 5.682 | 5.790 | -0.108 |
N(CH3)3 | Trimethylamine | 7.069 | 7.076 | -0.007 |
C5H8 | Spiropentane | 8.163 | 8.049 | 0.114 |
C5H12 | Butane, 2-methyl- | 9.225 | 8.770 | 0.455 |
Be | Beryllium atom | 6.127 | 5.600 | 0.527 |
MgO | magnesium oxide | 7.558 | 1.750 | 5.808 |