Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
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' |
3852 |
3663 |
49.48 |
50.31 |
0.27 |
0.42 |
2 |
A' |
3494 |
3323 |
1.44 |
100.27 |
0.11 |
0.19 |
3 |
A' |
1688 |
1606 |
24.43 |
5.76 |
0.74 |
0.85 |
4 |
A' |
1399 |
1331 |
27.23 |
2.74 |
0.38 |
0.55 |
5 |
A' |
1153 |
1097 |
140.96 |
1.93 |
0.16 |
0.27 |
6 |
A' |
930 |
885 |
14.01 |
16.64 |
0.24 |
0.39 |
7 |
A" |
3592 |
3416 |
3.18 |
57.68 |
0.75 |
0.86 |
8 |
A" |
1334 |
1269 |
0.02 |
6.07 |
0.75 |
0.86 |
9 |
A" |
445 |
424 |
212.33 |
0.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8944.3 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8506.1 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.