Vibrational Frequencies calculated at CCSD(T)/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' |
3847 |
3703 |
|
|
|
|
2 |
A' |
3453 |
3324 |
|
|
|
|
3 |
A' |
1660 |
1597 |
|
|
|
|
4 |
A' |
1408 |
1355 |
|
|
|
|
5 |
A' |
1165 |
1122 |
|
|
|
|
6 |
A' |
931 |
896 |
|
|
|
|
7 |
A" |
3545 |
3412 |
|
|
|
|
8 |
A" |
1319 |
1270 |
|
|
|
|
9 |
A" |
433 |
416 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8880.5 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8547.5 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.