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' |
3590 |
3432 |
22.33 |
83.77 |
0.64 |
0.78 |
2 |
A' |
3436 |
3284 |
8.08 |
270.75 |
0.24 |
0.39 |
3 |
A' |
2957 |
2827 |
105.75 |
155.67 |
0.46 |
0.63 |
4 |
A' |
1698 |
1623 |
14.33 |
17.74 |
0.48 |
0.65 |
5 |
A' |
1444 |
1380 |
14.36 |
10.48 |
0.31 |
0.47 |
6 |
A' |
1402 |
1340 |
12.41 |
0.93 |
0.46 |
0.63 |
7 |
A' |
1079 |
1031 |
22.75 |
7.56 |
0.43 |
0.61 |
8 |
A" |
1172 |
1121 |
12.26 |
1.19 |
0.75 |
0.86 |
9 |
A" |
807 |
771 |
151.16 |
0.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8792.8 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8404.1 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.