Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
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' |
1198 |
1138 |
263.15 |
0.68 |
0.45 |
0.62 |
2 |
A' |
649 |
617 |
14.41 |
11.48 |
0.06 |
0.12 |
3 |
A' |
480 |
457 |
1.08 |
2.86 |
0.50 |
0.67 |
4 |
A' |
290 |
276 |
0.03 |
5.02 |
0.63 |
0.78 |
5 |
A" |
941 |
894 |
320.41 |
1.46 |
0.75 |
0.86 |
6 |
A" |
387 |
368 |
0.31 |
2.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1972.3 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1874.5 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.