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 |
A' |
3180 |
3069 |
19.85 |
|
|
|
2 |
A' |
1462 |
1411 |
4.60 |
|
|
|
3 |
A' |
1042 |
1005 |
99.27 |
|
|
|
4 |
A' |
688 |
665 |
40.04 |
|
|
|
5 |
A" |
3363 |
3246 |
16.00 |
|
|
|
6 |
A" |
1124 |
1085 |
6.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5429.1 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5240.7 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.