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 |
A |
3864 |
3688 |
57.55 |
|
|
|
2 |
A |
2692 |
2569 |
23.87 |
|
|
|
3 |
A |
1192 |
1137 |
38.47 |
|
|
|
4 |
A |
1053 |
1005 |
3.88 |
|
|
|
5 |
A |
774 |
738 |
46.66 |
|
|
|
6 |
A |
476 |
454 |
96.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5025.2 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 4796.1 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.