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' |
1732 |
1652 |
301.94 |
|
|
|
| 2 |
A' |
855 |
816 |
7.91 |
|
|
|
| 3 |
A' |
634 |
605 |
31.49 |
|
|
|
| 4 |
A' |
344 |
328 |
157.66 |
|
|
|
| 5 |
A' |
232 |
221 |
0.16 |
|
|
|
| 6 |
A" |
375 |
358 |
1.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2085.6 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 1990.0 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.