Vibrational Frequencies calculated at MP3/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' |
3799 |
3553 |
312.50 |
|
|
|
2 |
A' |
2112 |
1975 |
930.23 |
|
|
|
3 |
A' |
895 |
837 |
8.70 |
|
|
|
4 |
A' |
558 |
522 |
318.76 |
|
|
|
5 |
A' |
441 |
412 |
252.92 |
|
|
|
6 |
A" |
482 |
451 |
2.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4143.3 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3874.8 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.