| Raw Data for 2,3 diiodobutane | |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | -0.6108 |
| Non-1,4 VDW | 0.0931 |
| 1,4 VDW | 2.6687 |
| Dipole/Dipole | 1.0106 |
| Total Energy | 5.3040 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | -0.4111 |
| Non-1,4 VDW | 0.6503 |
| 1,4 VDW | 2.683 |
| Dipole/Dipole | 0.9484 |
| Total Energy | 6.1991 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | -0.1377 |
| Non-1,4 VDW | -0.4602 |
| 1,4 VDW | 4.083 |
| Dipole/Dipole | 1.1189 |
| Total Energy | 6.9326 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | 1.3683 |
| Non-1,4 VDW | -0.5147 |
| 1,4 VDW | 8.8387 |
| Dipole/Dipole | 1.2747 |
| Total Energy | 13.2955 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | 1.407 |
| Non-1,4 VDW | -0.7064 |
| 1,4 VDW | 9.0342 |
| Dipole/Dipole | 1.2861 |
| Total Energy | 13.3494 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | 0.5336 |
| Non-1,4 VDW | 0.7668 |
| 1,4 VDW | 4.3609 |
| Dipole/Dipole | 1.1415 |
| Total Energy | 9.1314 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | 0.8789 |
| Non-1,4 VDW | 2.4805 |
| 1,4 VDW | 2.954 |
| Dipole/Dipole | 0.967 |
| Total Energy | 9.6090 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | 1.5669 |
| Non-1,4 VDW | 1.7529 |
| 1,4 VDW | 3.9947 |
| Dipole/Dipole | 0.8435 |
| Total Energy | 10.4866 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | 0.6989 |
| Non-1,4 VDW | -0.0536 |
| 1,4 VDW | 3.5824 |
| Dipole/Dipole | 0.7749 |
| Total Energy | 7.3310 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | -0.3097 |
| Non-1,4 VDW | -0.0078 |
| 1,4 VDW | 2.5023 |
| Dipole/Dipole | 0.7448 |
| Total Energy | 5.2581 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | -0.3097 |
| Non-1,4 VDW | -0.0078 |
| 1,4 VDW | 2.5023 |
| Dipole/Dipole | 0.7448 |
| Total Energy | 5.2581 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | 2.2116 |
| Non-1,4 VDW | 6.9985 |
| 1,4 VDW | 5.7739 |
| Dipole/Dipole | 0.7694 |
| Total Energy | 18.0819 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | 1.369 |
| Non-1,4 VDW | 3.6341 |
| 1,4 VDW | 4.8246 |
| Dipole/Dipole | 0.8324 |
| Total Energy | 12.9887 kcal/mol |
| Stretch | 0.4967 |
| Bend | 1.629 |
| Stretch-Bend | 0.2028 |
| Torsion | -0.4111 |
| Non-1,4 VDW | 0.6503 |
| 1,4 VDW | 2.683 |
| Dipole/Dipole | 0.9484 |
| Total Energy | 6.1991 kcal/mol |