Vibrational Frequencies calculated at MP3/Def2TZVPP
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' |
3570 |
3570 |
34.14 |
|
|
|
2 |
A' |
1042 |
1042 |
42.74 |
|
|
|
3 |
A' |
655 |
655 |
1.19 |
|
|
|
4 |
A' |
300 |
300 |
0.10 |
|
|
|
5 |
A" |
1375 |
1375 |
0.40 |
|
|
|
6 |
A" |
753 |
753 |
30.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3847.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3847.4 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.