Vibrational Frequencies calculated at CCSD/cc-pVTZ
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 |
2699 |
2540 |
1.23 |
|
|
|
2 |
A |
908 |
854 |
0.37 |
|
|
|
3 |
A |
527 |
496 |
0.00 |
|
|
|
4 |
A |
433 |
408 |
13.71 |
|
|
|
5 |
B |
2701 |
2542 |
3.17 |
|
|
|
6 |
B |
907 |
854 |
4.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4087.4 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 3847.1 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.