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 |
A1 |
1127 |
1072 |
18.45 |
31.43 |
0.17 |
0.30 |
2 |
A1 |
506 |
482 |
26.19 |
4.50 |
0.70 |
0.82 |
3 |
B2 |
1350 |
1284 |
140.55 |
14.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1491.6 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1419.2 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.