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' |
3573 |
3449 |
34.09 |
|
|
|
2 |
A' |
1370 |
1322 |
42.38 |
|
|
|
3 |
A' |
1150 |
1110 |
184.90 |
|
|
|
4 |
A' |
676 |
652 |
125.71 |
|
|
|
5 |
A' |
493 |
476 |
202.58 |
|
|
|
6 |
A" |
528 |
509 |
168.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3894.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3759.3 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.