Vibrational Frequencies calculated at CCSD(T)/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 |
A' |
3700 |
3652 |
|
|
|
|
2 |
A' |
2009 |
1983 |
|
|
|
|
3 |
A' |
874 |
862 |
|
|
|
|
4 |
A' |
641 |
633 |
|
|
|
|
5 |
A' |
452 |
446 |
|
|
|
|
6 |
A" |
485 |
478 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4080.4 cm
-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 4026.9 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.