Vibrational Frequencies calculated at MP3/TZVP
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 |
2293 |
2145 |
0.00 |
|
|
|
2 |
E |
993 |
929 |
0.00 |
|
|
|
2 |
E |
993 |
929 |
0.00 |
|
|
|
3 |
T2 |
2303 |
2154 |
128.54 |
|
|
|
3 |
T2 |
2303 |
2154 |
128.54 |
|
|
|
3 |
T2 |
2303 |
2154 |
128.54 |
|
|
|
4 |
T2 |
944 |
883 |
174.86 |
|
|
|
4 |
T2 |
944 |
883 |
174.86 |
|
|
|
4 |
T2 |
944 |
883 |
174.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7009.7 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6555.5 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.