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 |
A1 |
3450 |
3278 |
4.67 |
|
|
|
2 |
A1 |
1740 |
1653 |
42.96 |
|
|
|
3 |
A1 |
1387 |
1318 |
34.83 |
|
|
|
4 |
B1 |
904 |
859 |
317.77 |
|
|
|
5 |
B2 |
3548 |
3371 |
9.91 |
|
|
|
6 |
B2 |
1102 |
1047 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6065.8 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5763.1 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.