Vibrational Frequencies calculated at CCSD(T)/6-31G*
| 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' |
3516 |
3383 |
|
|
|
|
| 2 |
A' |
1670 |
1607 |
|
|
|
|
| 3 |
A' |
1374 |
1322 |
|
|
|
|
| 4 |
A' |
916 |
881 |
|
|
|
|
| 5 |
A' |
645 |
621 |
|
|
|
|
| 6 |
A" |
719 |
692 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4419.9 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 4252.4 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.