Vibrational Frequencies calculated at MP2/3-21G*
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' |
3348 |
3185 |
1.53 |
101.16 |
0.11 |
0.20 |
2 |
A' |
1688 |
1606 |
20.64 |
15.37 |
0.46 |
0.63 |
3 |
A' |
1096 |
1043 |
81.34 |
7.15 |
0.50 |
0.66 |
4 |
A' |
629 |
599 |
7.00 |
23.44 |
0.20 |
0.34 |
5 |
A" |
3468 |
3299 |
2.33 |
58.11 |
0.75 |
0.86 |
6 |
A" |
1225 |
1166 |
0.10 |
8.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5727.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5448.6 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.