Vibrational Frequencies calculated at B2PLYP=FULL/daug-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' |
3541 |
3541 |
6.86 |
128.86 |
0.07 |
0.13 |
2 |
A' |
2676 |
2676 |
8.49 |
146.31 |
0.22 |
0.37 |
3 |
A' |
1631 |
1631 |
12.38 |
3.67 |
0.70 |
0.83 |
4 |
A' |
1043 |
1043 |
7.74 |
7.49 |
0.31 |
0.47 |
5 |
A' |
878 |
878 |
37.57 |
6.62 |
0.17 |
0.29 |
6 |
A' |
648 |
648 |
77.59 |
8.80 |
0.24 |
0.39 |
7 |
A" |
3628 |
3628 |
27.34 |
45.51 |
0.75 |
0.86 |
8 |
A" |
1134 |
1134 |
0.64 |
0.16 |
0.75 |
0.86 |
9 |
A" |
427 |
427 |
43.70 |
0.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7801.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7801.8 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.