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 |
2298 |
2149 |
67.25 |
|
|
|
2 |
A1 |
1643 |
1537 |
36.40 |
|
|
|
3 |
A1 |
969 |
906 |
80.55 |
|
|
|
4 |
A1 |
698 |
653 |
52.89 |
|
|
|
5 |
A2 |
860 |
805 |
0.00 |
|
|
|
6 |
B1 |
1664 |
1556 |
76.17 |
|
|
|
7 |
B1 |
887 |
830 |
151.96 |
|
|
|
8 |
B2 |
2303 |
2153 |
131.49 |
|
|
|
9 |
B2 |
765 |
715 |
114.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6043.5 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5651.9 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.