Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2015 |
1901 |
477.41 |
|
|
|
2 |
A1 |
1005 |
948 |
60.79 |
|
|
|
3 |
A1 |
596 |
562 |
5.76 |
|
|
|
4 |
B1 |
805 |
759 |
40.62 |
|
|
|
5 |
B2 |
1308 |
1233 |
415.15 |
|
|
|
6 |
B2 |
636 |
600 |
8.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3182.5 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 3001.4 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.