Vibrational Frequencies calculated at CCSD/6-31+G**
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' |
3781 |
3531 |
81.01 |
|
|
|
2 |
A' |
1650 |
1541 |
113.07 |
|
|
|
3 |
A' |
903 |
844 |
122.43 |
|
|
|
4 |
A' |
688 |
642 |
104.46 |
|
|
|
5 |
A" |
3902 |
3643 |
178.81 |
|
|
|
6 |
A" |
884 |
825 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5903.9 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 5513.0 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.