Vibrational Frequencies calculated at MP2=FULL/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 |
3144 |
3002 |
31.87 |
|
|
|
2 |
A |
3121 |
2980 |
24.77 |
|
|
|
3 |
A |
3053 |
2915 |
4.30 |
|
|
|
4 |
A |
1620 |
1547 |
5.21 |
|
|
|
5 |
A |
1547 |
1477 |
11.30 |
|
|
|
6 |
A |
1496 |
1428 |
4.75 |
|
|
|
7 |
A |
1056 |
1008 |
1.54 |
|
|
|
8 |
A |
944 |
901 |
4.71 |
|
|
|
9 |
A |
799 |
763 |
62.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8389.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8010.4 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.