Vibrational Frequencies calculated at MP3/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' |
3466 |
3242 |
0.42 |
|
|
|
2 |
A' |
1364 |
1276 |
43.58 |
|
|
|
3 |
A' |
1062 |
993 |
33.78 |
|
|
|
4 |
A' |
534 |
499 |
3.50 |
|
|
|
5 |
A" |
1499 |
1402 |
10.10 |
|
|
|
6 |
A" |
1012 |
946 |
138.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4468.5 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4178.9 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.