Vibrational Frequencies calculated at MP2=FULL/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 |
1729 |
1648 |
0.42 |
|
|
|
2 |
A1 |
966 |
920 |
63.33 |
|
|
|
3 |
A1 |
366 |
348 |
7.54 |
|
|
|
4 |
A1 |
229 |
218 |
0.09 |
|
|
|
5 |
A2 |
228 |
218 |
0.00 |
|
|
|
6 |
B1 |
137 |
131 |
0.19 |
|
|
|
7 |
B2 |
1684 |
1604 |
454.17 |
|
|
|
8 |
B2 |
720 |
686 |
0.23 |
|
|
|
9 |
B2 |
79 |
76 |
1253.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3069.4 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2924.3 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.