Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVDZ
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' |
3426 |
3300 |
|
|
|
|
2 |
A' |
1598 |
1539 |
|
|
|
|
3 |
A' |
1123 |
1082 |
|
|
|
|
4 |
A' |
656 |
632 |
|
|
|
|
5 |
A" |
3527 |
3398 |
|
|
|
|
6 |
A" |
1183 |
1140 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5756.7 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5544.8 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.