Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Electrostatics > Polarizability > Several molecules |
species | name | calculated | experimental | difference |
---|---|---|---|---|
ClF3 | Chlorine trifluoride | 3.194 | 7.483 | -4.289 |
ClF3 | Chlorine trifluoride | 3.698 | 7.483 | -3.785 |
SiH3Cl | chlorosilane | 5.428 | 9.113 | -3.685 |
BeH2 | beryllium dihydride | 2.640 | 4.340 | -1.700 |
CH2Cl2 | Methylene chloride | 5.110 | 6.659 | -1.549 |
Cl2 | Chlorine diatomic | 3.339 | 4.610 | -1.271 |
CF2Cl2 | difluorodichloromethane | 5.245 | 6.370 | -1.126 |
CH3CH2SH | ethanethiol | 6.324 | 7.380 | -1.055 |
CH3CH2SH | ethanethiol | 6.371 | 7.380 | -1.009 |
CF3Cl | Methane, chlorotrifluoro- | 3.702 | 4.650 | -0.948 |
Si2H6 | disilane | 8.468 | 9.410 | -0.942 |
H2S | Hydrogen sulfide | 2.712 | 3.631 | -0.918 |
CH3Cl | Methyl chloride | 3.556 | 4.416 | -0.859 |
HCl | Hydrogen chloride | 1.743 | 2.515 | -0.772 |
C2H4 | Ethylene | 3.451 | 4.188 | -0.737 |
SO2 | Sulfur dioxide | 3.194 | 3.882 | -0.688 |
CH3SH | Methanethiol | 4.530 | 5.186 | -0.656 |
SO3 | Sulfur trioxide | 3.678 | 4.297 | -0.620 |
O2 | Oxygen diatomic | 0.958 | 1.562 | -0.604 |
CH2F2 | Methane, difluoro- | 2.168 | 2.761 | -0.593 |
SiH4 | Silane | 4.185 | 4.777 | -0.592 |
CHF3 | Methane, trifluoro- | 2.220 | 2.801 | -0.581 |
H2CO | Formaldehyde | 2.223 | 2.770 | -0.547 |
NO | Nitric oxide | 1.156 | 1.698 | -0.543 |
NH3 | Ammonia | 1.595 | 2.103 | -0.508 |
HCN | Hydrogen cyanide | 2.100 | 2.593 | -0.494 |
PF5 | Phosphorus pentafluoride | 3.160 | 3.650 | -0.490 |
H2O | Water | 1.034 | 1.501 | -0.467 |
PH3 | Phosphine | 3.804 | 4.237 | -0.433 |
F2 | Fluorine diatomic | 0.759 | 1.160 | -0.401 |
CH3F | Methyl fluoride | 2.155 | 2.540 | -0.385 |
C2H6 | Ethane | 3.911 | 4.226 | -0.316 |
N2 | Nitrogen diatomic | 1.424 | 1.710 | -0.286 |
CO2 | Carbon dioxide | 2.229 | 2.507 | -0.278 |
HF | Hydrogen fluoride | 0.531 | 0.800 | -0.269 |
CH4 | Methane | 2.190 | 2.448 | -0.258 |
CO | Carbon monoxide | 1.703 | 1.953 | -0.250 |
Li | Lithium atom | 24.459 | 24.330 | 0.129 |
Be | Beryllium atom | 6.113 | 5.600 | 0.513 |
CaO | Calcium monoxide | 8.627 | 2.841 | 5.786 |