Vibrational Frequencies calculated at CCSD/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' |
1228 |
1156 |
230.96 |
|
|
|
2 |
A' |
631 |
594 |
9.11 |
|
|
|
3 |
A' |
471 |
443 |
0.93 |
|
|
|
4 |
A' |
287 |
270 |
0.02 |
|
|
|
5 |
A" |
957 |
901 |
267.43 |
|
|
|
6 |
A" |
390 |
367 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1981.5 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1865.0 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.