Vibrational Frequencies calculated at MP2/SDD
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' |
3654 |
3527 |
122.97 |
|
|
|
2 |
A' |
2083 |
2011 |
36.72 |
|
|
|
3 |
A' |
1215 |
1173 |
127.18 |
|
|
|
4 |
A' |
950 |
917 |
76.78 |
|
|
|
5 |
A' |
404 |
390 |
18.79 |
|
|
|
6 |
A" |
422 |
407 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4364.1 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4212.6 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.