Vibrational Frequencies calculated at MP2/CEP-121G*
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' |
3484 |
3319 |
55.00 |
123.37 |
0.35 |
0.52 |
2 |
A' |
2298 |
2190 |
205.78 |
3.48 |
0.54 |
0.70 |
3 |
A' |
1225 |
1167 |
12.88 |
28.99 |
0.35 |
0.52 |
4 |
A' |
1114 |
1062 |
174.57 |
5.26 |
0.11 |
0.19 |
5 |
A' |
530 |
505 |
27.31 |
0.59 |
0.20 |
0.34 |
6 |
A" |
575 |
547 |
1.74 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4612.8 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 4395.1 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.