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 |
A1 |
1753 |
1662 |
12.97 |
23.81 |
0.13 |
0.22 |
| 2 |
A1 |
814 |
772 |
164.55 |
44.04 |
0.26 |
0.41 |
| 3 |
B2 |
69i |
66i |
141.47 |
9.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1248.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1183.6 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.