Vibrational Frequencies calculated at CCSD=FULL/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' |
3752 |
3555 |
283.88 |
|
|
|
2 |
A' |
2075 |
1966 |
839.33 |
|
|
|
3 |
A' |
874 |
828 |
7.40 |
|
|
|
4 |
A' |
573 |
543 |
356.01 |
|
|
|
5 |
A' |
445 |
421 |
197.37 |
|
|
|
6 |
A" |
481 |
455 |
2.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4099.4 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 3884.2 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.