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' |
1027 |
980 |
59.90 |
|
|
|
2 |
A' |
553 |
528 |
119.64 |
|
|
|
3 |
A' |
487 |
465 |
68.60 |
|
|
|
4 |
A' |
333 |
318 |
4.57 |
|
|
|
5 |
A" |
1157 |
1104 |
179.88 |
|
|
|
6 |
A" |
288 |
275 |
8.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1923.1 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 1835.0 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.