Vibrational Frequencies calculated at MP4/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' |
3607 |
3473 |
|
|
|
|
2 |
A' |
3456 |
3328 |
|
|
|
|
3 |
A' |
2942 |
2833 |
|
|
|
|
4 |
A' |
1711 |
1648 |
|
|
|
|
5 |
A' |
1439 |
1385 |
|
|
|
|
6 |
A' |
1412 |
1360 |
|
|
|
|
7 |
A' |
1080 |
1040 |
|
|
|
|
8 |
A" |
1173 |
1130 |
|
|
|
|
9 |
A" |
814 |
784 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8817.0 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8489.9 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.