Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
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' |
3779 |
3584 |
27.99 |
65.22 |
0.32 |
0.48 |
2 |
A' |
3452 |
3274 |
2.41 |
105.02 |
0.13 |
0.23 |
3 |
A' |
1721 |
1632 |
18.66 |
12.65 |
0.57 |
0.72 |
4 |
A' |
1449 |
1374 |
20.92 |
5.65 |
0.74 |
0.85 |
5 |
A' |
1202 |
1140 |
148.65 |
2.57 |
0.71 |
0.83 |
6 |
A' |
947 |
898 |
11.10 |
13.03 |
0.19 |
0.32 |
7 |
A" |
3549 |
3366 |
0.88 |
62.15 |
0.75 |
0.86 |
8 |
A" |
1354 |
1284 |
0.01 |
10.27 |
0.75 |
0.86 |
9 |
A" |
413 |
392 |
198.55 |
5.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8932.4 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8471.5 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.