Vibrational Frequencies calculated at MP2/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 |
3196 |
3030 |
15.06 |
|
|
|
2 |
A1 |
2889 |
2738 |
17.50 |
|
|
|
3 |
A1 |
1508 |
1429 |
50.09 |
|
|
|
4 |
A1 |
1286 |
1219 |
5.01 |
|
|
|
5 |
B1 |
713 |
676 |
75.23 |
|
|
|
6 |
B1 |
616 |
584 |
24.69 |
|
|
|
7 |
B2 |
3278 |
3108 |
2.40 |
|
|
|
8 |
B2 |
930 |
881 |
53.25 |
|
|
|
9 |
B2 |
377 |
357 |
2.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7396.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7010.7 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.