Vibrational Frequencies calculated at MP2/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' |
3699 |
3523 |
246.89 |
|
|
|
2 |
A' |
2040 |
1943 |
553.95 |
|
|
|
3 |
A' |
896 |
853 |
0.79 |
|
|
|
4 |
A' |
654 |
623 |
388.62 |
|
|
|
5 |
A' |
447 |
426 |
77.80 |
|
|
|
6 |
A" |
476 |
453 |
5.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4106.0 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3911.0 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.