Vibrational Frequencies calculated at B2PLYP=FULL/aug-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' |
1127 |
1084 |
231.18 |
2.13 |
0.75 |
0.86 |
2 |
A' |
616 |
592 |
9.82 |
17.78 |
0.07 |
0.12 |
3 |
A' |
464 |
447 |
0.42 |
2.18 |
0.26 |
0.42 |
4 |
A' |
281 |
271 |
0.01 |
3.12 |
0.54 |
0.70 |
5 |
A" |
910 |
875 |
296.88 |
2.13 |
0.75 |
0.86 |
6 |
A" |
376 |
362 |
0.25 |
2.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1887.0 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1814.9 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.