Vibrational Frequencies calculated at B2PLYP=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 |
Σg |
1355 |
1292 |
0.00 |
|
|
|
2 |
Σu |
1691 |
1614 |
224.12 |
|
|
|
3 |
Πu |
534 |
510 |
3.60 |
|
|
|
3 |
Πu |
472 |
450 |
12.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2025.8 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 1933.0 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.