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 |
A |
3625 |
3459 |
26.02 |
|
|
|
2 |
A |
1278 |
1220 |
0.00 |
|
|
|
3 |
A |
874 |
834 |
9.03 |
|
|
|
4 |
A |
720 |
687 |
116.20 |
|
|
|
5 |
A |
533 |
509 |
0.41 |
|
|
|
6 |
B |
3624 |
3458 |
147.90 |
|
|
|
7 |
B |
2226 |
2124 |
615.83 |
|
|
|
8 |
B |
868 |
829 |
470.83 |
|
|
|
9 |
B |
535 |
511 |
90.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7142.0 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 6814.9 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.