Vibrational Frequencies calculated at MP2=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' |
3436 |
3265 |
3.40 |
114.32 |
0.12 |
0.21 |
2 |
A' |
1641 |
1559 |
27.23 |
15.65 |
0.49 |
0.66 |
3 |
A' |
1062 |
1009 |
89.47 |
8.59 |
0.34 |
0.51 |
4 |
A' |
605 |
575 |
5.07 |
28.74 |
0.22 |
0.37 |
5 |
A" |
3584 |
3405 |
4.67 |
60.50 |
0.75 |
0.86 |
6 |
A" |
1157 |
1099 |
0.01 |
9.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5742.5 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5455.9 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.