Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
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' |
3679 |
3544 |
219.25 |
|
|
|
2 |
A' |
2010 |
1937 |
871.54 |
|
|
|
3 |
A' |
870 |
838 |
1.88 |
|
|
|
4 |
A' |
676 |
652 |
420.77 |
|
|
|
5 |
A' |
447 |
431 |
87.21 |
|
|
|
6 |
A" |
481 |
463 |
3.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4081.4 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 3932.0 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.