Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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' |
3606 |
3475 |
|
|
|
|
2 |
A' |
3470 |
3344 |
|
|
|
|
3 |
A' |
2958 |
2851 |
|
|
|
|
4 |
A' |
1702 |
1640 |
|
|
|
|
5 |
A' |
1436 |
1384 |
|
|
|
|
6 |
A' |
1402 |
1351 |
|
|
|
|
7 |
A' |
1067 |
1029 |
|
|
|
|
8 |
A" |
1158 |
1116 |
|
|
|
|
9 |
A" |
798 |
769 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8798.5 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 8479.1 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.