Vibrational Frequencies calculated at CCSD=FULL/Def2TZVPP
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' |
3273 |
3273 |
0.54 |
|
|
|
2 |
A' |
3202 |
3202 |
2.75 |
|
|
|
3 |
A' |
3101 |
3101 |
3.28 |
|
|
|
4 |
A' |
1663 |
1663 |
1.94 |
|
|
|
5 |
A' |
1423 |
1423 |
6.68 |
|
|
|
6 |
A' |
1084 |
1084 |
7.11 |
|
|
|
7 |
A' |
734 |
734 |
18.25 |
|
|
|
8 |
A" |
950 |
950 |
71.85 |
|
|
|
9 |
A" |
845 |
845 |
12.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8137.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8137.5 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.