Comparison of polarizabilities for HF/aug-cc-pVDZ
| species |
name |
calculated |
experimental |
difference |
| NaLi |
lithium sodium |
36.631 |
39.999 |
-3.369 |
| CH2F2 |
Methane, difluoro- |
2.299 |
3.200 |
-0.901 |
| CH3SCH3 |
Dimethyl sulfide |
6.953 |
7.550 |
-0.597 |
| CH3OCH3 |
Dimethyl ether |
4.601 |
5.160 |
-0.559 |
| CH3CH2OH |
Ethanol |
4.569 |
5.112 |
-0.543 |
| CH3Br |
methyl bromide |
5.090 |
5.610 |
-0.520 |
| C3H6 |
Cyclopropane |
5.149 |
5.640 |
-0.491 |
| HCOOH |
Formic acid |
2.873 |
3.319 |
-0.446 |
| CCl4 |
Carbon tetrachloride |
9.557 |
10.002 |
-0.445 |
| NO2 |
Nitrogen dioxide |
2.489 |
2.910 |
-0.421 |
| C5H12 |
Pentane |
9.173 |
9.579 |
-0.406 |
| N2O |
Nitrous oxide |
2.592 |
2.998 |
-0.405 |
| H2CO |
Formaldehyde |
2.394 |
2.770 |
-0.376 |
| C6H5F |
Fluorobenzene |
9.840 |
10.200 |
-0.360 |
| CH3COCH3 |
Acetone |
5.757 |
6.096 |
-0.340 |
| CH3Cl |
Methyl chloride |
4.090 |
4.416 |
-0.326 |
| H2O |
Water |
1.181 |
1.501 |
-0.320 |
| CH3CH2CH2CH3 |
Butane |
7.389 |
7.688 |
-0.299 |
| CO2 |
Carbon dioxide |
2.226 |
2.507 |
-0.281 |
| H2S |
Hydrogen sulfide |
3.369 |
3.631 |
-0.262 |
| NH3 |
Ammonia |
1.849 |
2.103 |
-0.254 |
| Ar |
Argon atom |
1.417 |
1.664 |
-0.247 |
| CH3F |
Methyl fluoride |
2.299 |
2.540 |
-0.241 |
| CH3CH2CH2CH3 |
Butane |
7.453 |
7.688 |
-0.235 |
| CH3NH2 |
methyl amine |
3.523 |
3.754 |
-0.231 |
| CH3OH |
Methyl alcohol |
2.864 |
3.081 |
-0.217 |
| HCl |
Hydrogen chloride |
2.299 |
2.515 |
-0.216 |
| CH3NHCH3 |
Dimethylamine |
5.250 |
5.447 |
-0.197 |
| O |
Oxygen atom |
0.620 |
0.802 |
-0.182 |
| CO |
Carbon monoxide |
1.771 |
1.953 |
-0.182 |
| NO |
Nitric oxide |
1.517 |
1.698 |
-0.182 |
| C3H8 |
Propane |
5.744 |
5.921 |
-0.177 |
| C2H6 |
Ethane |
4.051 |
4.226 |
-0.175 |
| CH3CHO |
Acetaldehyde |
4.116 |
4.278 |
-0.162 |
| F |
Fluorine atom |
0.401 |
0.557 |
-0.156 |
| C2H2 |
Acetylene |
3.338 |
3.487 |
-0.149 |
| C2H4 |
Ethylene |
4.073 |
4.188 |
-0.115 |
| Ne |
Neon atom |
0.271 |
0.381 |
-0.110 |
| N |
Nitrogen atom |
1.009 |
1.100 |
-0.091 |
| O2 |
Oxygen diatomic |
1.471 |
1.562 |
-0.091 |
| N(CH3)3 |
Trimethylamine |
6.994 |
7.076 |
-0.081 |
| CH4 |
Methane |
2.371 |
2.448 |
-0.077 |
| N2 |
Nitrogen diatomic |
1.639 |
1.710 |
-0.071 |
| C |
Carbon atom |
1.714 |
1.760 |
-0.046 |
| H |
Hydrogen atom |
0.636 |
0.667 |
-0.030 |
| HD |
Deuterium hydride |
0.767 |
0.791 |
-0.024 |
| H2 |
Hydrogen diatomic |
0.767 |
0.787 |
-0.021 |
| D2 |
Deuterium diatomic |
0.767 |
0.783 |
-0.016 |
| B |
Boron atom |
3.225 |
3.030 |
0.195 |
| SO2 |
Sulfur dioxide |
3.438 |
3.219 |
0.219 |
| CH2CCH2 |
allene |
6.013 |
5.690 |
0.323 |
| Li |
Lithium atom |
24.999 |
24.330 |
0.669 |
