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 |
A1 |
3245 |
3245 |
27.91 |
|
|
|
2 |
A1 |
2278 |
2278 |
730.77 |
|
|
|
3 |
A1 |
1449 |
1449 |
14.02 |
|
|
|
4 |
A1 |
1190 |
1190 |
4.62 |
|
|
|
5 |
B1 |
609 |
609 |
50.05 |
|
|
|
6 |
B1 |
549 |
549 |
76.23 |
|
|
|
7 |
B2 |
3352 |
3352 |
8.67 |
|
|
|
8 |
B2 |
1016 |
1016 |
3.88 |
|
|
|
9 |
B2 |
450 |
450 |
3.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7069.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7069.3 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.