Vibrational Frequencies calculated at CCSD(T)=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' |
3520 |
3392 |
|
|
|
|
2 |
A' |
2226 |
2145 |
|
|
|
|
3 |
A' |
1285 |
1238 |
|
|
|
|
4 |
A' |
1178 |
1135 |
|
|
|
|
5 |
A' |
526 |
507 |
|
|
|
|
6 |
A" |
603 |
581 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4668.9 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 4499.4 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.