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' |
3171 |
2987 |
26.48 |
|
|
|
2 |
A' |
1569 |
1479 |
1.29 |
|
|
|
3 |
A' |
1449 |
1365 |
55.81 |
|
|
|
4 |
A' |
1127 |
1062 |
148.57 |
|
|
|
5 |
A' |
803 |
756 |
87.31 |
|
|
|
6 |
A' |
393 |
370 |
1.83 |
|
|
|
7 |
A" |
3255 |
3067 |
14.25 |
|
|
|
8 |
A" |
1293 |
1218 |
2.27 |
|
|
|
9 |
A" |
1062 |
1000 |
0.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7060.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6652.0 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.