Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
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' |
1177 |
1125 |
239.27 |
1.02 |
0.60 |
0.75 |
2 |
A' |
609 |
582 |
11.16 |
14.62 |
0.07 |
0.14 |
3 |
A' |
467 |
447 |
0.58 |
1.91 |
0.52 |
0.68 |
4 |
A' |
283 |
271 |
0.00 |
4.08 |
0.60 |
0.75 |
5 |
A" |
913 |
873 |
298.58 |
2.02 |
0.75 |
0.86 |
6 |
A" |
383 |
366 |
0.20 |
2.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1915.9 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1831.2 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.