Vibrational Frequencies calculated at MP2=FULL/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' |
3711 |
3711 |
72.38 |
58.98 |
0.07 |
0.13 |
2 |
A' |
1613 |
1613 |
87.83 |
4.01 |
0.64 |
0.78 |
3 |
A' |
971 |
971 |
55.80 |
8.63 |
0.35 |
0.52 |
4 |
A' |
799 |
799 |
123.27 |
7.87 |
0.20 |
0.34 |
5 |
A" |
3822 |
3822 |
200.36 |
20.98 |
0.75 |
0.86 |
6 |
A" |
943 |
943 |
0.00 |
3.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5929.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5929.3 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.