Vibrational Frequencies calculated at MP2/LANL2DZ
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 |
3607 |
3474 |
29.99 |
|
|
|
2 |
A |
2524 |
2431 |
35.34 |
|
|
|
3 |
A |
1187 |
1143 |
41.22 |
|
|
|
4 |
A |
934 |
900 |
2.28 |
|
|
|
5 |
A |
648 |
624 |
15.49 |
|
|
|
6 |
A |
378 |
364 |
139.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4639.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 4468.4 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.