Vibrational Frequencies calculated at MP2/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3217 |
3034 |
36.35 |
|
|
|
2 |
A' |
1201 |
1133 |
87.01 |
|
|
|
3 |
A' |
1094 |
1031 |
13.56 |
|
|
|
4 |
A' |
539 |
509 |
5.04 |
|
|
|
5 |
A" |
1405 |
1325 |
87.57 |
|
|
|
6 |
A" |
1228 |
1158 |
192.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4342.3 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4094.8 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.