Vibrational Frequencies calculated at MP2=FULL/6-311G**
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' |
3473 |
3295 |
0.54 |
|
|
|
2 |
A' |
1365 |
1295 |
46.97 |
|
|
|
3 |
A' |
1034 |
981 |
29.73 |
|
|
|
4 |
A' |
520 |
493 |
3.33 |
|
|
|
5 |
A" |
1496 |
1419 |
13.54 |
|
|
|
6 |
A" |
967 |
918 |
133.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4427.0 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4199.5 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.