Vibrational Frequencies calculated at CCSD(T)/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' |
3357 |
3286 |
|
|
|
|
2 |
A' |
1335 |
1306 |
|
|
|
|
3 |
A' |
962 |
942 |
|
|
|
|
4 |
A' |
494 |
483 |
|
|
|
|
5 |
A" |
1456 |
1426 |
|
|
|
|
6 |
A" |
883 |
865 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4243.7 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4153.8 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.