Vibrational Frequencies calculated at MP2=FULL/3-21G
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' |
3450 |
3294 |
18.96 |
|
|
|
2 |
A' |
1315 |
1256 |
35.40 |
|
|
|
3 |
A' |
1106 |
1056 |
104.93 |
|
|
|
4 |
A' |
826 |
789 |
177.32 |
|
|
|
5 |
A' |
549 |
524 |
47.20 |
|
|
|
6 |
A" |
523 |
500 |
124.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3884.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3708.8 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.