Vibrational Frequencies calculated at CCSD(T)/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' |
3408 |
3280 |
|
|
|
|
2 |
A' |
1576 |
1516 |
|
|
|
|
3 |
A' |
1104 |
1062 |
|
|
|
|
4 |
A' |
654 |
629 |
|
|
|
|
5 |
A" |
3508 |
3376 |
|
|
|
|
6 |
A" |
1179 |
1134 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5713.5 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5499.2 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.