Vibrational Frequencies calculated at MP2/SDD
| 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 |
2749 |
2654 |
97.61 |
|
|
|
| 2 |
A1 |
651 |
629 |
44.62 |
|
|
|
| 3 |
A1 |
275 |
265 |
2.29 |
|
|
|
| 4 |
B1 |
779 |
752 |
15.46 |
|
|
|
| 5 |
B2 |
1080 |
1042 |
172.37 |
|
|
|
| 6 |
B2 |
840 |
811 |
295.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3186.8 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3076.2 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.