Vibrational Frequencies calculated at MP2=FULL/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' |
3485 |
3485 |
0.86 |
|
|
|
2 |
A' |
3200 |
3200 |
23.55 |
|
|
|
3 |
A' |
3094 |
3094 |
36.39 |
|
|
|
4 |
A' |
1682 |
1682 |
10.72 |
|
|
|
5 |
A' |
1501 |
1501 |
4.84 |
|
|
|
6 |
A' |
1376 |
1376 |
38.76 |
|
|
|
7 |
A' |
1077 |
1077 |
37.74 |
|
|
|
8 |
A" |
1175 |
1175 |
44.37 |
|
|
|
9 |
A" |
1101 |
1101 |
13.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8845.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8845.4 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.