Vibrational Frequencies calculated at CCSD(T)/cc-pVQZ
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 |
3868 |
3751 |
|
|
|
|
2 |
A |
3289 |
3190 |
|
|
|
|
3 |
A |
3147 |
3052 |
|
|
|
|
4 |
A |
1494 |
1449 |
|
|
|
|
5 |
A |
1378 |
1336 |
|
|
|
|
6 |
A |
1210 |
1173 |
|
|
|
|
7 |
A |
1063 |
1031 |
|
|
|
|
8 |
A |
598 |
580 |
|
|
|
|
9 |
A |
426 |
413 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8236.5 cm
-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 7987.0 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.