Vibrational Frequencies calculated at MP2/TZVP
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' |
1184 |
1123 |
274.49 |
0.88 |
0.40 |
0.57 |
2 |
A' |
652 |
618 |
16.09 |
11.13 |
0.07 |
0.14 |
3 |
A' |
484 |
459 |
1.02 |
2.53 |
0.50 |
0.67 |
4 |
A' |
293 |
277 |
0.00 |
5.13 |
0.62 |
0.76 |
5 |
A" |
942 |
893 |
324.39 |
2.03 |
0.75 |
0.86 |
6 |
A" |
392 |
372 |
0.49 |
3.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1973.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1870.5 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.