Vibrational Frequencies calculated at MP3=FULL/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 |
3821 |
3564 |
73.67 |
|
|
|
2 |
A |
3620 |
3376 |
30.85 |
|
|
|
3 |
A |
1719 |
1603 |
139.82 |
|
|
|
4 |
A |
1642 |
1531 |
131.77 |
|
|
|
5 |
A |
1281 |
1195 |
132.75 |
|
|
|
6 |
A |
1159 |
1081 |
84.65 |
|
|
|
7 |
A |
711 |
663 |
4.66 |
|
|
|
8 |
A |
652 |
608 |
1.55 |
|
|
|
9 |
A |
203 |
189 |
248.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7404.6 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 6905.5 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.