Vibrational Frequencies calculated at MP4/cc-pVDZ
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 |
3565 |
3447 |
|
|
|
|
2 |
A |
1211 |
1171 |
|
|
|
|
3 |
A |
965 |
933 |
|
|
|
|
4 |
A |
761 |
736 |
|
|
|
|
5 |
A |
494 |
477 |
|
|
|
|
6 |
B |
3567 |
3449 |
|
|
|
|
7 |
B |
2163 |
2091 |
|
|
|
|
8 |
B |
953 |
922 |
|
|
|
|
9 |
B |
500 |
484 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7089.2 cm
-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 6854.5 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.