Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVDZ
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 |
3705 |
3551 |
57.63 |
|
|
|
2 |
A |
3463 |
3319 |
9.79 |
|
|
|
3 |
A |
1585 |
1519 |
65.85 |
|
|
|
4 |
A |
1559 |
1495 |
138.28 |
|
|
|
5 |
A |
1230 |
1179 |
99.95 |
|
|
|
6 |
A |
1095 |
1049 |
54.85 |
|
|
|
7 |
A |
716 |
686 |
7.65 |
|
|
|
8 |
A |
621 |
595 |
1.07 |
|
|
|
9 |
A |
265 |
254 |
225.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7118.9 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 6823.5 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.