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 |
2017 |
1925 |
483.09 |
|
|
|
| 2 |
A1 |
997 |
951 |
67.93 |
|
|
|
| 3 |
A1 |
597 |
569 |
7.10 |
|
|
|
| 4 |
B1 |
783 |
747 |
43.52 |
|
|
|
| 5 |
B2 |
1298 |
1239 |
449.29 |
|
|
|
| 6 |
B2 |
635 |
607 |
9.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3163.1 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3018.9 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.