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' |
3544 |
3368 |
47.99 |
168.24 |
0.30 |
0.46 |
2 |
A' |
1428 |
1357 |
76.24 |
5.91 |
0.52 |
0.69 |
3 |
A' |
1157 |
1100 |
103.56 |
9.23 |
0.55 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 3064.5 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2912.5 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.