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 |
2224 |
2097 |
8.93 |
|
|
|
2 |
A1 |
784 |
739 |
68.47 |
|
|
|
3 |
E |
2256 |
2128 |
110.87 |
|
|
|
3 |
E |
2256 |
2128 |
110.87 |
|
|
|
4 |
E |
946 |
892 |
64.03 |
|
|
|
4 |
E |
946 |
892 |
64.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4705.7 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 4437.9 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.