Vibrational Frequencies calculated at MP2/Def2TZVPP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
739 |
703 |
97.05 |
|
|
|
| 2 |
A |
637 |
606 |
0.47 |
|
|
|
| 3 |
A |
302 |
288 |
1.17 |
|
|
|
| 4 |
A |
190 |
181 |
1.84 |
|
|
|
| 5 |
B |
700 |
666 |
242.43 |
|
|
|
| 6 |
B |
331 |
315 |
14.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1449.2 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1378.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.