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' |
3338 |
3175 |
0.26 |
|
|
|
| 2 |
A' |
3235 |
3077 |
4.45 |
|
|
|
| 3 |
A' |
1710 |
1627 |
99.56 |
|
|
|
| 4 |
A' |
1506 |
1433 |
1.39 |
|
|
|
| 5 |
A' |
1239 |
1178 |
148.74 |
|
|
|
| 6 |
A' |
988 |
940 |
27.23 |
|
|
|
| 7 |
A' |
668 |
636 |
49.11 |
|
|
|
| 8 |
A' |
422 |
402 |
1.04 |
|
|
|
| 9 |
A' |
379 |
360 |
0.55 |
|
|
|
| 10 |
A" |
925 |
880 |
88.41 |
|
|
|
| 11 |
A" |
750 |
713 |
0.88 |
|
|
|
| 12 |
A" |
539 |
512 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7849.1 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7466.8 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.