Vibrational Frequencies calculated at CCSD/TZVP
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' |
3747 |
3576 |
275.92 |
|
|
|
2 |
A' |
2069 |
1975 |
835.88 |
|
|
|
3 |
A' |
874 |
834 |
7.00 |
|
|
|
4 |
A' |
575 |
549 |
374.28 |
|
|
|
5 |
A' |
444 |
423 |
179.03 |
|
|
|
6 |
A" |
475 |
453 |
2.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4091.9 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3905.3 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.