Vibrational Frequencies calculated at QCISD/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 |
3872 |
3872 |
74.14 |
|
|
|
2 |
A |
2685 |
2685 |
14.74 |
|
|
|
3 |
A |
1235 |
1235 |
42.30 |
|
|
|
4 |
A |
1051 |
1051 |
2.92 |
|
|
|
5 |
A |
800 |
800 |
60.07 |
|
|
|
6 |
A |
489 |
489 |
78.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5066.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5066.2 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.