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' |
1214 |
1132 |
94.46 |
|
|
|
2 |
A' |
690 |
644 |
190.92 |
|
|
|
3 |
A' |
598 |
557 |
59.23 |
|
|
|
4 |
A' |
442 |
412 |
0.78 |
|
|
|
5 |
A" |
1367 |
1275 |
284.86 |
|
|
|
6 |
A" |
391 |
365 |
11.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2350.9 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 2192.4 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.