Vibrational Frequencies calculated at MP2=FULL/6-31G*
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' |
3228 |
3042 |
26.52 |
|
|
|
2 |
A' |
1404 |
1323 |
95.62 |
|
|
|
3 |
A' |
1154 |
1087 |
215.24 |
|
|
|
4 |
A' |
851 |
802 |
148.65 |
|
|
|
5 |
A' |
597 |
562 |
7.98 |
|
|
|
6 |
A' |
419 |
395 |
0.43 |
|
|
|
7 |
A" |
1428 |
1345 |
35.70 |
|
|
|
8 |
A" |
1193 |
1124 |
204.34 |
|
|
|
9 |
A" |
374 |
352 |
1.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5323.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5015.5 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.