|
III.G.11. |
Comparison of polarizabilities for SVWN/cc-pVTZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.424 | ||
| NaLi | lithium sodium | 31.234 | 39.999 | -8.765 |
| ClF3 | Chlorine trifluoride | 3.318 | 7.483 | -4.166 |
| ClF3 | Chlorine trifluoride | 3.817 | 7.483 | -3.667 |
| SiH3Cl | chlorosilane | 5.939 | 9.113 | -3.175 |
| CH3CHClCH2CH3 | Butane, 2-chloro- | 9.479 | 12.499 | -3.020 |
| C6H5Br | bromobenzene | 12.464 | 14.700 | -2.236 |
| CSe2 | Carbon diselenide | 9.251 | 11.269 | -2.018 |
| C60 | Buckminsterfullerene | 76.989 | 79.000 | -2.010 |
| PBr3 | Phosphorus tribromide | 12.437 | 14.380 | -1.943 |
| CH2ClCH2CH2CH3 | Butane, 1-chloro- | 9.496 | 11.301 | -1.804 |
| CHBr3 | bromoform | 10.071 | 11.840 | -1.769 |
| CS2 | Carbon disulfide | 6.981 | 8.749 | -1.767 |
| CS2 | Carbon disulfide | 6.982 | 8.749 | -1.767 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.272 | 8.881 | -1.609 |
| AsCl3 | Arsenous trichloride | 9.773 | 11.370 | -1.597 |
| CH2Br2 | dibromomethane | 7.233 | 8.680 | -1.447 |
| CH2Br2 | dibromomethane | 7.235 | 8.680 | -1.445 |
| Cl2CS | Thiophosgene | 8.159 | 9.573 | -1.413 |
| BCl3 | Borane, trichloro- | 7.314 | 8.700 | -1.385 |
| BeH2 | beryllium dihydride | 2.958 | 4.340 | -1.383 |
| C16H10 | Pyrene | 28.372 | 29.720 | -1.348 |
| CH2Cl2 | Methylene chloride | 5.337 | 6.659 | -1.322 |
| CH2Cl2 | Methylene chloride | 5.337 | 6.659 | -1.322 |
| HCCCl | Chloroacetylene | 4.768 | 6.070 | -1.302 |
| Cl2 | Chlorine diatomic | 3.360 | 4.610 | -1.250 |
| Br2 | Bromine diatomic | 5.184 | 6.431 | -1.247 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 9.026 | 10.260 | -1.235 |
| C5H12O | 1-Pentanol | 10.368 | 11.581 | -1.212 |
| As4 | Arsenic tetramer | 16.131 | 17.293 | -1.162 |
| CCl3CHO | trichloroacetaldehyde | 9.345 | 10.500 | -1.155 |
| CCl4 | Carbon tetrachloride | 8.855 | 10.002 | -1.148 |
| CCl4 | Carbon tetrachloride | 8.856 | 10.002 | -1.147 |
| CHFCl2 | fluorodichloromethane | 5.465 | 6.611 | -1.145 |
| BrCN | Cyanogen bromide | 4.714 | 5.824 | -1.110 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.776 | 8.881 | -1.104 |
| CCl2O | Phosgene | 5.687 | 6.790 | -1.103 |
| H2Se | Hydrogen selenide | 3.677 | 4.770 | -1.093 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.310 | 8.401 | -1.091 |
| CFCl3 | Trichloromonofluoromethane | 7.160 | 8.249 | -1.089 |
| C2H3Cl | Ethene, chloro- | 5.348 | 6.410 | -1.062 |
| CH3Br | methyl bromide | 4.556 | 5.610 | -1.054 |
| CH3Br | methyl bromide | 4.558 | 5.610 | -1.052 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 6.981 | 8.030 | -1.049 |
| CHCl3 | Chloroform | 7.091 | 8.129 | -1.039 |
| CHCl3 | Chloroform | 7.093 | 8.129 | -1.037 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 9.086 | 10.120 | -1.033 |
| C2H4S | Thiirane | 5.889 | 6.910 | -1.021 |
| HBr | hydrogen bromide | 2.601 | 3.616 | -1.015 |
| O3 | Ozone | 2.078 | 3.079 | -1.002 |
| P | Phosphorus atom | 2.638 | 3.630 | -0.992 |
| CH3CHBrCH3 | i-propyl bromide | 8.616 | 9.600 | -0.984 |
| CH3CH2Cl | Ethyl chloride | 5.686 | 6.590 | -0.904 |
| BBr3 | Boron tribromide | 10.455 | 11.351 | -0.896 |
| CF3Br | Bromotrifluoromethane | 4.767 | 5.650 | -0.884 |
| CF3Br | Bromotrifluoromethane | 4.767 | 5.650 | -0.883 |
| CF2Cl2 | difluorodichloromethane | 5.490 | 6.370 | -0.881 |
| CF2Cl2 | difluorodichloromethane | 5.490 | 6.370 | -0.881 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 7.274 | 8.150 | -0.876 |
| C14H10 | Anthracene | 25.826 | 26.700 | -0.874 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.628 | 6.499 | -0.871 |
| OCS | Carbonyl sulfide | 4.226 | 5.090 | -0.865 |
| C2H6O2S | Dimethyl sulfone | 7.575 | 8.401 | -0.825 |
| C2H6O2S | Dimethyl sulfone | 7.576 | 8.401 | -0.824 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.678 | 6.499 | -0.821 |
| CHClCCl2 | Trichloroethylene | 8.935 | 9.751 | -0.816 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.188 | 8.000 | -0.813 |
| CH3CHCl2 | Ethane, 1,1-dichloro- | 7.358 | 8.161 | -0.803 |
| CH3SCH3 | Dimethyl sulfide | 6.749 | 7.550 | -0.801 |
| CH3SCH3 | Dimethyl sulfide | 6.750 | 7.550 | -0.800 |
| H2S | Hydrogen sulfide | 2.842 | 3.631 | -0.789 |
| H2S | Hydrogen sulfide | 2.842 | 3.631 | -0.788 |
| CF3Cl | Methane, chlorotrifluoro- | 3.878 | 4.650 | -0.772 |
| CF3Cl | Methane, chlorotrifluoro- | 3.879 | 4.650 | -0.771 |
| C5H5N | Pyridine | 8.736 | 9.493 | -0.757 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 7.077 | 7.830 | -0.753 |
| C6H5CHO | benzaldehyde | 12.062 | 12.800 | -0.739 |
| C6H5CHO | benzaldehyde | 12.063 | 12.800 | -0.737 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.889 | 15.610 | -0.720 |
| HCl | Hydrogen chloride | 1.795 | 2.515 | -0.720 |
| HCl | Hydrogen chloride | 1.795 | 2.515 | -0.720 |
| CH3Cl | Methyl chloride | 3.700 | 4.416 | -0.716 |
| CH3Cl | Methyl chloride | 3.700 | 4.416 | -0.716 |
| CH3Cl | Methyl chloride | 3.700 | 4.416 | -0.716 |
| C3H4N2 | 1H-Pyrazole | 6.523 | 7.230 | -0.707 |
| NO2 | Nitrogen dioxide | 2.206 | 2.910 | -0.704 |
| CH2CO | Ketene | 3.695 | 4.400 | -0.704 |
| NO2 | Nitrogen dioxide | 2.206 | 2.910 | -0.704 |
| SeF6 | Selenium hexafluoride | 4.616 | 5.320 | -0.704 |
| C4H4O | Furan | 6.544 | 7.230 | -0.686 |
| C4H4O | Furan | 6.545 | 7.230 | -0.685 |
| C6H5OCH3 | Anisole | 12.415 | 13.100 | -0.685 |
| C4H5N | Pyrrole | 7.259 | 7.940 | -0.681 |
| C4H5N | Pyrrole | 7.259 | 7.940 | -0.681 |
| CH3CH2SH | ethanethiol | 6.699 | 7.380 | -0.681 |
| CH3CH2SH | ethanethiol | 6.700 | 7.380 | -0.680 |
| C10H8 | naphthalene | 16.737 | 17.400 | -0.663 |
| SO2 | Sulfur dioxide | 3.220 | 3.882 | -0.663 |
| SO2 | Sulfur dioxide | 3.220 | 3.882 | -0.662 |
| C10H8 | naphthalene | 16.738 | 17.400 | -0.662 |
| C10H8 | naphthalene | 16.738 | 17.400 | -0.662 |
| C2H5Br | Ethyl bromide | 6.620 | 7.280 | -0.661 |
| C2H5Br | Ethyl bromide | 6.620 | 7.280 | -0.660 |
| AsH3 | Arsine | 4.816 | 5.468 | -0.653 |
| CH2ClCH2OH | 2-Chloroethanol | 6.240 | 6.880 | -0.640 |
| C6H5OH | phenol | 10.272 | 10.909 | -0.637 |
| CH2CHCHO | Acrolein | 5.756 | 6.379 | -0.624 |
| NF3 | Nitrogen trifluoride | 2.191 | 2.810 | -0.619 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.394 | 8.000 | -0.606 |
| CH3CH2SH | ethanethiol | 6.778 | 7.380 | -0.601 |
| N2H4 | Hydrazine | 2.862 | 3.460 | -0.598 |
| N2H4 | Hydrazine | 2.863 | 3.460 | -0.597 |
| N2H4 | Hydrazine | 2.863 | 3.460 | -0.597 |
| N2O | Nitrous oxide | 2.411 | 2.998 | -0.587 |
| N2O | Nitrous oxide | 2.411 | 2.998 | -0.587 |
| SF6 | Sulfur Hexafluoride | 3.904 | 4.490 | -0.586 |
| C6H4O2 | parabenzoquinone | 10.644 | 11.229 | -0.586 |
| C2H2 | Acetylene | 2.906 | 3.487 | -0.580 |
| C2H2 | Acetylene | 2.906 | 3.487 | -0.580 |
| C2H2 | Acetylene | 2.907 | 3.487 | -0.580 |
| CH3CH2CH2CN | Butanenitrile | 7.832 | 8.400 | -0.568 |
| CH3CCH | propyne | 4.988 | 5.550 | -0.562 |
| CH3CCH | propyne | 4.989 | 5.550 | -0.561 |
| CHF2Cl | difluorochloromethane | 3.882 | 4.440 | -0.558 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 17.341 | 17.886 | -0.545 |
| SO3 | Sulfur trioxide | 3.760 | 4.297 | -0.538 |
| C2H4 | Ethylene | 3.651 | 4.188 | -0.537 |
| C2H4 | Ethylene | 3.651 | 4.188 | -0.537 |
| C2H4 | Ethylene | 3.651 | 4.188 | -0.536 |
| C2H8N2 | Ethylenediamine | 6.664 | 7.200 | -0.536 |
| C2H4 | Ethylene | 3.651 | 4.188 | -0.536 |
| F2SO | Thionyl Fluoride | 3.391 | 3.927 | -0.536 |
| C6H6 | Benzene | 9.425 | 9.959 | -0.535 |
| C6H6 | Benzene | 9.427 | 9.959 | -0.532 |
| C3F8 | perfluoropropane | 5.998 | 6.525 | -0.527 |
| C2N2 | Cyanogen | 4.494 | 5.015 | -0.520 |
| CH3NO2 | Methane, nitro- | 4.283 | 4.800 | -0.517 |
| CH3NO2 | Methane, nitro- | 4.283 | 4.800 | -0.516 |
| C3H4N2 | 1H-Imidazole | 6.580 | 7.090 | -0.510 |
| C3H4N2 | 1H-Imidazole | 6.581 | 7.090 | -0.509 |
| CHCCH2CH3 | 1-Butyne | 6.905 | 7.410 | -0.505 |
| CH3CH2CH2Br | n-propyl bromide | 8.573 | 9.070 | -0.497 |
| C6H5CHCH2 | Styrene | 13.919 | 14.409 | -0.490 |
| CF3CHF2 | pentafluoroethane | 4.143 | 4.623 | -0.480 |
| C6H12 | Cyclohexane | 10.521 | 11.000 | -0.479 |
| C2F6 | hexafluoroethane | 4.189 | 4.668 | -0.478 |
| CH2CHCHO | Acrolein | 5.916 | 6.379 | -0.463 |
| CH2CHCHO | Acrolein | 5.916 | 6.379 | -0.463 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.520 | 7.969 | -0.449 |
| O2 | Oxygen diatomic | 1.113 | 1.562 | -0.449 |
| O2 | Oxygen diatomic | 1.113 | 1.562 | -0.449 |
| CF4 | Carbon tetrafluoride | 2.380 | 2.824 | -0.444 |
| C2H4O | Ethylene oxide | 3.987 | 4.431 | -0.444 |
| C2H4O | Ethylene oxide | 3.988 | 4.431 | -0.443 |
| CH3SH | Methanethiol | 4.754 | 5.186 | -0.433 |
| CH3SH | Methanethiol | 4.754 | 5.186 | -0.433 |
| CH3SH | Methanethiol | 4.755 | 5.186 | -0.432 |
| C5H8O | Cyclopentanone | 8.821 | 9.250 | -0.429 |
| CHF3 | Methane, trifluoro- | 2.372 | 2.801 | -0.429 |
| CHF3 | Methane, trifluoro- | 2.372 | 2.801 | -0.429 |
| C4H4S | Thiophene | 8.583 | 9.010 | -0.426 |
| CH2F2 | Methane, difluoro- | 2.335 | 2.761 | -0.426 |
| CH2F2 | Methane, difluoro- | 2.335 | 2.761 | -0.426 |
| GeF4 | Germanium tetrafluoride | 3.625 | 4.050 | -0.425 |
| C3H6 | Cyclopropane | 5.216 | 5.640 | -0.424 |
| C3H6 | Cyclopropane | 5.216 | 5.640 | -0.424 |
| C3H6 | Cyclopropane | 5.216 | 5.640 | -0.424 |
| NH3 | Ammonia | 1.683 | 2.103 | -0.420 |
| CH3CH2COOH | Propanoic Acid | 6.540 | 6.960 | -0.420 |
| NH3 | Ammonia | 1.683 | 2.103 | -0.419 |
| H2O | Water | 1.084 | 1.501 | -0.417 |
| CH3CH(NH2)CH3 | 2-Propanamine | 7.353 | 7.769 | -0.417 |
| H2O | Water | 1.085 | 1.501 | -0.416 |
| CH3COOH | Acetic acid | 4.733 | 5.149 | -0.416 |
| C6H5Cl | chlorobenzene | 11.445 | 11.861 | -0.415 |
| C6H5NH2 | aniline | 11.169 | 11.581 | -0.412 |
| C2H6O2 | 1,2-Ethanediol | 5.299 | 5.710 | -0.411 |
| NH2CH2CH2CH3 | 1-Propanamine | 7.290 | 7.700 | -0.410 |
| HCN | Hydrogen cyanide | 2.184 | 2.593 | -0.409 |
| HCN | Hydrogen cyanide | 2.184 | 2.593 | -0.409 |
| HCN | Hydrogen cyanide | 2.184 | 2.593 | -0.409 |
| CHONH2 | formamide | 3.690 | 4.080 | -0.389 |
| CHONH2 | formamide | 3.691 | 4.080 | -0.389 |
| CHONH2 | formamide | 3.691 | 4.080 | -0.389 |
| CH3CH2NH2 | Ethylamine | 5.482 | 5.870 | -0.387 |
| F2 | Fluorine diatomic | 0.775 | 1.160 | -0.385 |
| H2CO | Formaldehyde | 2.386 | 2.770 | -0.383 |
| H2CO | Formaldehyde | 2.386 | 2.770 | -0.383 |
| H2CO | Formaldehyde | 2.386 | 2.770 | -0.383 |
| C6H10O | cyclohexanone | 10.678 | 11.061 | -0.383 |
| C5H10 | Cyclopentane | 8.821 | 9.170 | -0.349 |
| HCOOH | Formic acid | 2.974 | 3.319 | -0.345 |
| HCOOH | Formic acid | 2.974 | 3.319 | -0.345 |
| HCOOH | Formic acid | 2.974 | 3.319 | -0.345 |
| C6H12 | Cyclohexane | 10.667 | 11.000 | -0.333 |
| CH2CHCH3 | Propene | 5.661 | 5.990 | -0.329 |
| CH2CHCH3 | Propene | 5.661 | 5.990 | -0.328 |
| CH2CHCH3 | Propene | 5.662 | 5.990 | -0.328 |
| CH3CH2OH | Ethanol | 4.785 | 5.112 | -0.328 |
| CH3CH2OH | Ethanol | 4.785 | 5.112 | -0.327 |
| CO2 | Carbon dioxide | 2.183 | 2.507 | -0.324 |
| CO2 | Carbon dioxide | 2.183 | 2.507 | -0.324 |
| CO2 | Carbon dioxide | 2.183 | 2.507 | -0.324 |
| CO2 | Carbon dioxide | 2.183 | 2.507 | -0.324 |
| CH3COCH2CH3 | 2-Butanone | 7.866 | 8.190 | -0.324 |
| C2H5CN | ethyl cyanide | 5.920 | 6.240 | -0.320 |
| CH3OH | Methyl alcohol | 2.895 | 3.210 | -0.315 |
| CH3OH | Methyl alcohol | 2.895 | 3.210 | -0.315 |
| CH3OH | Methyl alcohol | 2.895 | 3.210 | -0.315 |
| CH3OCHO | methyl formate | 4.752 | 5.050 | -0.298 |
| BF3 | Borane, trifluoro- | 2.122 | 2.420 | -0.298 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.757 | 8.049 | -0.292 |
| C6H5CH3 | toluene | 11.573 | 11.861 | -0.288 |
| CH3OCH3 | Dimethyl ether | 4.877 | 5.160 | -0.283 |
| CH3OCH3 | Dimethyl ether | 4.877 | 5.160 | -0.282 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.601 | 7.880 | -0.279 |
| HCOOH | Formic acid | 3.045 | 3.319 | -0.274 |
| CH2CHCH2CH2CH3 | 1-pentene | 9.377 | 9.650 | -0.273 |
| CH3CH2CHO | Propanal | 6.079 | 6.350 | -0.270 |
| CH3CH2CHO | Propanal | 6.080 | 6.350 | -0.270 |
| C5H10O | 3-Pentanone | 9.671 | 9.930 | -0.259 |
| C3H7NO | dimethylformamide | 7.551 | 7.809 | -0.258 |
| C3H7NO | dimethylformamide | 7.551 | 7.809 | -0.258 |
| C5H10O | 3-Pentanone | 9.672 | 9.930 | -0.257 |
| C6H5NO2 | Nitrobenzene | 12.006 | 12.259 | -0.254 |
| CH3CONH2 | Acetamide | 5.418 | 5.670 | -0.252 |
| N2 | Nitrogen diatomic | 1.458 | 1.710 | -0.252 |
| N2 | Nitrogen diatomic | 1.458 | 1.710 | -0.252 |
| N2 | Nitrogen diatomic | 1.458 | 1.710 | -0.252 |
| HF | Hydrogen fluoride | 0.552 | 0.800 | -0.248 |
| CH2CHCH2CH3 | 1-Butene | 7.584 | 7.830 | -0.246 |
| CH2CHCH2CH3 | 1-Butene | 7.584 | 7.830 | -0.246 |
| PF5 | Phosphorus pentafluoride | 3.406 | 3.650 | -0.244 |
| CH3NH2 | methyl amine | 3.514 | 3.754 | -0.240 |
| CH3NH2 | methyl amine | 3.514 | 3.754 | -0.240 |
| CH3NH2 | methyl amine | 3.514 | 3.754 | -0.239 |
| CH3NH2 | methyl amine | 3.514 | 3.754 | -0.239 |
| CH2CCH2 | allene | 5.452 | 5.690 | -0.238 |
| CHOCH2CH2CH3 | Butanal | 7.942 | 8.180 | -0.237 |
| C6H12 | hex-1-ene | 11.424 | 11.650 | -0.226 |
| CO | Carbon monoxide | 1.728 | 1.953 | -0.225 |
| CH3F | Methyl fluoride | 2.318 | 2.540 | -0.222 |
| CH3F | Methyl fluoride | 2.318 | 2.540 | -0.222 |
| C3H8O3 | 1,2,3-Propanetriol | 7.645 | 7.860 | -0.214 |
| C4H10O | Methyl propyl ether | 8.648 | 8.860 | -0.212 |
| HCOOC2H5 | Ethyl formate | 6.670 | 6.880 | -0.211 |
| CH3COOCH3 | methyl acetate | 6.610 | 6.811 | -0.200 |
| CH3COCH3 | Acetone | 6.071 | 6.270 | -0.199 |
| CH3COCH3 | Acetone | 6.072 | 6.270 | -0.198 |
| CH3CH2CH2CH3 | Butane | 7.832 | 8.020 | -0.188 |
| CH3CN | Acetonitrile | 4.092 | 4.280 | -0.187 |
| CH3CN | Acetonitrile | 4.093 | 4.280 | -0.187 |
| C5H10O | 2-Pentanone | 9.747 | 9.930 | -0.183 |
| C6H15N | triethylamine | 13.212 | 13.380 | -0.168 |
| C3H7ONO | Propyl nitrite | 8.332 | 8.500 | -0.167 |
| C6H4Cl2 | 1,3-dichlorobenzene | 13.565 | 13.729 | -0.164 |
| PH3 | Phosphine | 4.085 | 4.237 | -0.151 |
| PH3 | Phosphine | 4.086 | 4.237 | -0.151 |
| CH2CHCH2CH2CH3 | 1-pentene | 9.500 | 9.650 | -0.150 |
| H2 | Hydrogen diatomic | 0.638 | 0.787 | -0.149 |
| C4H2 | Diacetylene | 6.688 | 6.811 | -0.123 |
| CH3CH2CH2CH3 | Butane | 7.907 | 8.020 | -0.113 |
| CH3CH2CH2CH3 | Butane | 7.908 | 8.020 | -0.111 |
| C3H6O3 | 1,3,5-Trioxane | 6.915 | 7.020 | -0.104 |
| CH4 | Methane | 2.344 | 2.448 | -0.104 |
| CH4 | Methane | 2.345 | 2.448 | -0.103 |
| C3H6O3 | 1,3,5-Trioxane | 6.917 | 7.020 | -0.103 |
| CH4 | Methane | 2.345 | 2.448 | -0.103 |
| CH4 | Methane | 2.345 | 2.448 | -0.103 |
| C2H6 | Ethane | 4.125 | 4.226 | -0.101 |
| C5H12 | Pentane | 9.779 | 9.879 | -0.100 |
| CH3CH(CH3)CH3 | Isobutane | 7.912 | 8.009 | -0.097 |
| CH3CH(CH3)CH3 | Isobutane | 7.912 | 8.009 | -0.097 |
| B2H6 | Diborane | 5.022 | 5.115 | -0.094 |
| B2H6 | Diborane | 5.022 | 5.115 | -0.093 |
| C4H8O2 | Ethyl acetate | 8.530 | 8.620 | -0.090 |
| C4H10O | 1-Butanol | 8.484 | 8.570 | -0.085 |
| SiH4 | Silane | 4.700 | 4.777 | -0.077 |
| SiH4 | Silane | 4.701 | 4.777 | -0.076 |
| C3H5Cl | 1-Propene, 3-chloro- | 7.327 | 7.400 | -0.073 |
| C3F6 | hexafluoropropene | 5.766 | 5.838 | -0.073 |
| C3H7OH | 1-Propanol | 6.600 | 6.670 | -0.070 |
| C4H8O2 | 1,4-Dioxane | 8.377 | 8.430 | -0.054 |
| C3H7OH | 1-Propanol | 6.619 | 6.670 | -0.051 |
| C2H6 | Ethane | 4.178 | 4.226 | -0.048 |
| C2H6 | Ethane | 4.178 | 4.226 | -0.048 |
| C2H6 | Ethane | 4.178 | 4.226 | -0.048 |
| C2H6 | Ethane | 4.179 | 4.226 | -0.048 |
| Si2H6 | disilane | 9.376 | 9.410 | -0.034 |
| H2+ | Hydrogen cation | 0.437 | 0.469 | -0.032 |
| CH3CHOHCH3 | Isopropyl alcohol | 6.665 | 6.670 | -0.005 |
| C2H5F | fluoroethane | 4.162 | 4.164 | -0.002 |
| C4H10O | Ethoxy ethane | 8.738 | 8.730 | 0.008 |
| C4H10O | Ethoxy ethane | 8.739 | 8.730 | 0.009 |
| CH3CHO | Acetaldehyde | 4.320 | 4.278 | 0.041 |
| CH3CHO | Acetaldehyde | 4.320 | 4.278 | 0.042 |
| C6H14 | Hexane | 11.673 | 11.630 | 0.044 |
| C9H20 | Nonane | 17.421 | 17.370 | 0.051 |
| C6H5CN | phenyl cyanide | 12.049 | 11.981 | 0.068 |
| CH3NHCH3 | Dimethylamine | 5.524 | 5.447 | 0.077 |
| C3H2N2 | Malononitrile | 5.895 | 5.790 | 0.105 |
| C10H16 | adamantane | 16.038 | 15.930 | 0.108 |
| C3H8 | Propane | 6.046 | 5.921 | 0.124 |
| C3H8 | Propane | 6.046 | 5.921 | 0.125 |
| C3H8 | Propane | 6.046 | 5.921 | 0.125 |
| C3H7OC3H7 | di-n-propyl ether | 12.365 | 12.219 | 0.146 |
| C7H16 | heptane | 13.579 | 13.371 | 0.208 |
| C2H5SC2H5 | Diethyl sulfide | 10.758 | 10.549 | 0.209 |
| C8H18 | Octane | 15.496 | 15.239 | 0.257 |
| C10H22 | Decane | 19.356 | 19.100 | 0.257 |
| C3H7OC3H7 | di-n-propyl ether | 12.483 | 12.219 | 0.264 |
| GeH4 | Germane | 5.050 | 4.770 | 0.280 |
| GeH4 | Germane | 5.051 | 4.770 | 0.281 |
| C6F6 | hexafluorobenzene | 9.944 | 9.580 | 0.364 |
| C5H8 | Spiropentane | 8.472 | 8.049 | 0.423 |
| N(CH3)3 | Trimethylamine | 7.537 | 7.076 | 0.461 |
| C12H10 | biphenyl | 20.540 | 19.640 | 0.899 |
| C5H12 | Butane, 2-methyl- | 9.715 | 8.770 | 0.945 |
| N2 | Nitrogen diatomic | 2.755 | 1.710 | 1.045 |
| C24H12 | Coronene | 43.908 | 42.499 | 1.409 |
| C10H8 | Azulene | 18.113 | 15.520 | 2.593 |
| CaO | Calcium monoxide | 6.983 | 2.841 | 4.142 |