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 |
A1' |
776 |
741 |
0.00 |
11.94 |
0.00 |
0.00 |
2 |
A1' |
637 |
608 |
0.00 |
2.00 |
0.74 |
0.85 |
3 |
A2" |
963 |
919 |
447.07 |
0.00 |
0.75 |
0.86 |
4 |
A2" |
555 |
530 |
60.09 |
0.00 |
0.75 |
0.86 |
5 |
E' |
990 |
945 |
301.87 |
0.74 |
0.75 |
0.86 |
5 |
E' |
990 |
945 |
301.86 |
0.74 |
0.75 |
0.86 |
6 |
E' |
512 |
488 |
45.47 |
0.89 |
0.75 |
0.86 |
6 |
E' |
512 |
488 |
45.47 |
0.89 |
0.75 |
0.86 |
7 |
E' |
156 |
148 |
0.49 |
0.34 |
0.75 |
0.86 |
7 |
E' |
156 |
148 |
0.49 |
0.34 |
0.75 |
0.86 |
8 |
E" |
492 |
470 |
0.00 |
1.46 |
0.75 |
0.86 |
8 |
E" |
492 |
470 |
0.00 |
1.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3615.0 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 3449.5 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.