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 |
A' |
3735 |
3541 |
173.80 |
|
|
|
| 2 |
A' |
2354 |
2231 |
633.32 |
|
|
|
| 3 |
A' |
1313 |
1245 |
0.20 |
|
|
|
| 4 |
A' |
738 |
699 |
213.38 |
|
|
|
| 5 |
A' |
562 |
533 |
122.59 |
|
|
|
| 6 |
A" |
627 |
594 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4664.3 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4421.3 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.