Vibrational Frequencies calculated at MP2=FULL/daug-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' |
1196 |
1196 |
229.27 |
1.56 |
0.66 |
0.80 |
2 |
A' |
639 |
639 |
8.74 |
12.83 |
0.05 |
0.09 |
3 |
A' |
480 |
480 |
0.46 |
1.74 |
0.26 |
0.42 |
4 |
A' |
290 |
290 |
0.00 |
2.33 |
0.53 |
0.69 |
5 |
A" |
957 |
957 |
284.31 |
0.87 |
0.75 |
0.86 |
6 |
A" |
392 |
392 |
0.59 |
1.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1977.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1977.0 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.