Vibrational Frequencies calculated at MP2/Def2TZVPP
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' |
1217 |
1158 |
63.65 |
|
|
|
2 |
A' |
622 |
592 |
99.19 |
|
|
|
3 |
A' |
537 |
511 |
127.19 |
|
|
|
4 |
A' |
398 |
379 |
9.14 |
|
|
|
5 |
A" |
1378 |
1311 |
231.49 |
|
|
|
6 |
A" |
354 |
337 |
7.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2253.2 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2143.9 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.