Vibrational Frequencies calculated at CCSD/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 |
2343 |
2236 |
56.55 |
|
|
|
| 2 |
A1 |
984 |
940 |
154.12 |
|
|
|
| 3 |
A1 |
860 |
821 |
83.03 |
|
|
|
| 4 |
A1 |
309 |
294 |
22.01 |
|
|
|
| 5 |
A2 |
731 |
697 |
0.00 |
|
|
|
| 6 |
B1 |
2357 |
2250 |
143.95 |
|
|
|
| 7 |
B1 |
717 |
684 |
158.42 |
|
|
|
| 8 |
B2 |
974 |
930 |
371.57 |
|
|
|
| 9 |
B2 |
903 |
862 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5089.4 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 4857.3 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.