Vibrational Frequencies calculated at CCSD=FULL/aug-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' |
892 |
849 |
107.51 |
|
|
|
2 |
A' |
606 |
576 |
12.54 |
|
|
|
3 |
A' |
386 |
367 |
14.80 |
|
|
|
4 |
A' |
169 |
161 |
7.32 |
|
|
|
5 |
A" |
736 |
700 |
590.52 |
|
|
|
6 |
A" |
489 |
465 |
1.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1638.4 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1558.1 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.