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 |
A1 |
3312 |
3092 |
42.59 |
|
|
|
2 |
A1 |
1684 |
1572 |
5.54 |
|
|
|
3 |
A1 |
1381 |
1289 |
0.03 |
|
|
|
4 |
A2 |
1293 |
1207 |
0.00 |
|
|
|
5 |
B2 |
3229 |
3015 |
56.19 |
|
|
|
6 |
B2 |
1571 |
1467 |
42.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6234.9 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5821.5 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.