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 |
3581 |
3432 |
24.71 |
|
|
|
2 |
A |
1264 |
1212 |
0.00 |
|
|
|
3 |
A |
956 |
916 |
7.06 |
|
|
|
4 |
A |
749 |
718 |
86.02 |
|
|
|
5 |
A |
517 |
495 |
0.16 |
|
|
|
6 |
B |
3581 |
3433 |
94.32 |
|
|
|
7 |
B |
2219 |
2127 |
483.42 |
|
|
|
8 |
B |
948 |
908 |
405.69 |
|
|
|
9 |
B |
522 |
500 |
67.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7167.9 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 6870.4 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.