Vibrational Frequencies calculated at MP3=FULL/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 |
Ag |
3358 |
3136 |
0.00 |
|
|
|
2 |
Ag |
1686 |
1575 |
0.00 |
|
|
|
3 |
Ag |
1643 |
1534 |
0.00 |
|
|
|
4 |
Au |
1372 |
1281 |
88.11 |
|
|
|
5 |
Bu |
3391 |
3166 |
25.60 |
|
|
|
6 |
Bu |
1377 |
1285 |
76.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6413.1 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5987.9 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.