Vibrational Frequencies calculated at QCISD/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' |
3834 |
3663 |
80.88 |
|
|
|
2 |
A' |
1782 |
1703 |
123.56 |
|
|
|
3 |
A' |
1348 |
1288 |
177.69 |
|
|
|
4 |
A' |
877 |
838 |
161.59 |
|
|
|
5 |
A' |
662 |
633 |
74.64 |
|
|
|
6 |
A" |
573 |
547 |
99.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4538.1 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4336.2 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.