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 |
3207 |
3207 |
21.91 |
|
|
|
2 |
A1 |
1846 |
1846 |
373.05 |
|
|
|
3 |
A1 |
1418 |
1418 |
0.00 |
|
|
|
4 |
A1 |
883 |
883 |
13.18 |
|
|
|
5 |
B1 |
739 |
739 |
78.65 |
|
|
|
6 |
B1 |
426 |
426 |
5.33 |
|
|
|
7 |
B2 |
3300 |
3300 |
3.07 |
|
|
|
8 |
B2 |
963 |
963 |
0.76 |
|
|
|
9 |
B2 |
367 |
367 |
2.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6574.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6574.5 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.