Vibrational Frequencies calculated at MP2/LANL2DZ
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' |
3303 |
3182 |
1.24 |
|
|
|
2 |
A' |
1256 |
1209 |
49.21 |
|
|
|
3 |
A' |
857 |
825 |
20.51 |
|
|
|
4 |
A' |
414 |
399 |
3.88 |
|
|
|
5 |
A" |
1362 |
1312 |
25.13 |
|
|
|
6 |
A" |
833 |
803 |
81.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4012.9 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3864.8 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.