Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3194 |
3194 |
29.82 |
170.63 |
0.12 |
0.21 |
2 |
A1 |
1822 |
1822 |
347.54 |
7.28 |
0.14 |
0.24 |
3 |
A1 |
1400 |
1400 |
1.20 |
11.56 |
0.57 |
0.73 |
4 |
A1 |
873 |
873 |
4.08 |
30.01 |
0.22 |
0.36 |
5 |
B1 |
682 |
682 |
86.54 |
3.10 |
0.75 |
0.86 |
6 |
B1 |
432 |
432 |
5.51 |
0.08 |
0.75 |
0.86 |
7 |
B2 |
3290 |
3290 |
5.79 |
83.01 |
0.75 |
0.86 |
8 |
B2 |
945 |
945 |
0.31 |
0.06 |
0.75 |
0.86 |
9 |
B2 |
362 |
362 |
2.55 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6499.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6499.1 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.