Vibrational Frequencies calculated at MP2=FULL/TZVP
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' |
1952 |
1859 |
218.20 |
|
|
|
2 |
A' |
1309 |
1247 |
228.55 |
|
|
|
3 |
A' |
799 |
761 |
52.39 |
|
|
|
4 |
A' |
772 |
736 |
148.24 |
|
|
|
5 |
A' |
519 |
494 |
72.35 |
|
|
|
6 |
A' |
363 |
346 |
133.94 |
|
|
|
7 |
A' |
240 |
229 |
2.27 |
|
|
|
8 |
A" |
672 |
641 |
7.06 |
|
|
|
9 |
A" |
116 |
111 |
1.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3370.7 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3211.3 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.