Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
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' |
3452 |
3285 |
4.52 |
|
|
|
2 |
A' |
1350 |
1284 |
52.54 |
|
|
|
3 |
A' |
1015 |
966 |
23.61 |
|
|
|
4 |
A' |
515 |
490 |
1.90 |
|
|
|
5 |
A" |
1484 |
1412 |
25.97 |
|
|
|
6 |
A" |
931 |
886 |
148.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4373.6 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 4161.1 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.