Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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' |
3851 |
3658 |
185.05 |
|
|
|
| 2 |
A' |
3199 |
3038 |
12.50 |
|
|
|
| 3 |
A' |
1793 |
1703 |
398.87 |
|
|
|
| 4 |
A' |
1357 |
1289 |
2.52 |
|
|
|
| 5 |
A' |
993 |
943 |
157.98 |
|
|
|
| 6 |
A' |
941 |
894 |
17.42 |
|
|
|
| 7 |
A' |
624 |
593 |
73.46 |
|
|
|
| 8 |
A' |
368 |
350 |
16.78 |
|
|
|
| 9 |
A" |
3290 |
3124 |
1.23 |
|
|
|
| 10 |
A" |
779 |
740 |
33.02 |
|
|
|
| 11 |
A" |
591 |
562 |
81.45 |
|
|
|
| 12 |
A" |
320 |
304 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9053.1 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 8597.7 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.