Vibrational Frequencies calculated at MP2/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3748 |
3562 |
152.76 |
|
|
|
2 |
A' |
2368 |
2251 |
556.29 |
|
|
|
3 |
A' |
1311 |
1246 |
0.24 |
|
|
|
4 |
A' |
793 |
754 |
263.52 |
|
|
|
5 |
A' |
575 |
546 |
90.52 |
|
|
|
6 |
A" |
632 |
600 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4713.1 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4478.9 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.