Vibrational Frequencies calculated at MP2/3-21G*
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' |
3160 |
3006 |
21.44 |
|
|
|
2 |
A' |
1606 |
1528 |
1.27 |
|
|
|
3 |
A' |
1449 |
1379 |
45.96 |
|
|
|
4 |
A' |
1093 |
1040 |
90.73 |
|
|
|
5 |
A' |
710 |
675 |
97.85 |
|
|
|
6 |
A' |
360 |
342 |
2.11 |
|
|
|
7 |
A" |
3232 |
3075 |
15.12 |
|
|
|
8 |
A" |
1291 |
1228 |
1.05 |
|
|
|
9 |
A" |
1055 |
1003 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6977.8 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6638.0 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.