Vibrational Frequencies calculated at MP2/cc-pVTZ-PP
| 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' |
3260 |
3260 |
1.03 |
93.86 |
0.23 |
0.37 |
| 2 |
A' |
658 |
658 |
9.10 |
4.26 |
0.30 |
0.46 |
| 3 |
A' |
481 |
481 |
20.50 |
7.68 |
0.04 |
0.07 |
| 4 |
A' |
191 |
191 |
0.06 |
2.83 |
0.48 |
0.65 |
| 5 |
A" |
1205 |
1205 |
61.81 |
1.07 |
0.75 |
0.86 |
| 6 |
A" |
815 |
815 |
116.84 |
0.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3305.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3305.1 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.