Vibrational Frequencies calculated at MP2/aug-cc-pCVTZ
| 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 |
1733 |
1733 |
13.63 |
32.39 |
0.05 |
0.10 |
| 2 |
A1 |
814 |
814 |
170.33 |
43.67 |
0.17 |
0.29 |
| 3 |
B2 |
199 |
199 |
141.81 |
12.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1373.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1373.1 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.