Comparison of polarizabilities for HF/cc-pVQZ
| species |
name |
calculated |
experimental |
difference |
| NaLi |
lithium sodium |
36.456 |
39.999 |
-3.543 |
| CH2F2 |
Methane, difluoro- |
2.177 |
3.200 |
-1.023 |
| CH3SCH3 |
Dimethyl sulfide |
6.589 |
7.550 |
-0.961 |
| CH3OCH3 |
Dimethyl ether |
4.419 |
5.160 |
-0.740 |
| CH3Br |
methyl bromide |
4.871 |
5.610 |
-0.739 |
| CH3CH2OH |
Ethanol |
4.388 |
5.112 |
-0.724 |
| C3H6 |
Cyclopropane |
4.979 |
5.640 |
-0.661 |
| H2S |
Hydrogen sulfide |
3.022 |
3.631 |
-0.608 |
| NO2 |
Nitrogen dioxide |
2.304 |
2.910 |
-0.607 |
| HCOOH |
Formic acid |
2.714 |
3.319 |
-0.605 |
| CH3Cl |
Methyl chloride |
3.826 |
4.416 |
-0.589 |
| N2O |
Nitrous oxide |
2.416 |
2.998 |
-0.582 |
| H2CO |
Formaldehyde |
2.263 |
2.770 |
-0.507 |
| CH3CH2CH2CH3 |
Butane |
7.213 |
7.688 |
-0.475 |
| HCl |
Hydrogen chloride |
2.043 |
2.515 |
-0.472 |
| NH3 |
Ammonia |
1.656 |
2.103 |
-0.447 |
| C2H4 |
Ethylene |
3.743 |
4.188 |
-0.444 |
| CH3NH2 |
methyl amine |
3.312 |
3.754 |
-0.441 |
| H2O |
Water |
1.061 |
1.501 |
-0.440 |
| C2H2 |
Acetylene |
3.063 |
3.487 |
-0.423 |
| CH3NHCH3 |
Dimethylamine |
5.030 |
5.447 |
-0.417 |
| CO2 |
Carbon dioxide |
2.103 |
2.507 |
-0.404 |
| CH3OH |
Methyl alcohol |
2.706 |
3.081 |
-0.375 |
| CH3F |
Methyl fluoride |
2.183 |
2.540 |
-0.357 |
| CH3CHO |
Acetaldehyde |
3.944 |
4.278 |
-0.334 |
| C3H8 |
Propane |
5.590 |
5.921 |
-0.332 |
| NO |
Nitric oxide |
1.382 |
1.698 |
-0.316 |
| C2H6 |
Ethane |
3.915 |
4.226 |
-0.311 |
| H |
Hydrogen atom |
0.406 |
0.667 |
-0.261 |
| CO |
Carbon monoxide |
1.697 |
1.953 |
-0.256 |
| O2 |
Oxygen diatomic |
1.331 |
1.562 |
-0.230 |
| CH4 |
Methane |
2.244 |
2.448 |
-0.204 |
| N2 |
Nitrogen diatomic |
1.513 |
1.710 |
-0.197 |
| HD |
Deuterium hydride |
0.652 |
0.791 |
-0.139 |
| H2 |
Hydrogen diatomic |
0.652 |
0.787 |
-0.135 |
| D2 |
Deuterium diatomic |
0.652 |
0.783 |
-0.131 |
| SO2 |
Sulfur dioxide |
3.120 |
3.219 |
-0.098 |
| CH2CCH2 |
allene |
5.597 |
5.690 |
-0.093 |
| Li |
Lithium atom |
25.151 |
24.330 |
0.821 |
