Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
2728 |
2583 |
88.40 |
|
|
|
| 2 |
A1 |
766 |
725 |
37.67 |
|
|
|
| 3 |
A1 |
307 |
291 |
1.06 |
|
|
|
| 4 |
B1 |
806 |
763 |
13.65 |
|
|
|
| 5 |
B2 |
1134 |
1074 |
289.36 |
|
|
|
| 6 |
B2 |
942 |
892 |
224.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3340.7 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 3164.0 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.