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 |
A' |
1177 |
1110 |
81.31 |
|
|
|
2 |
A' |
666 |
628 |
170.46 |
|
|
|
3 |
A' |
581 |
548 |
71.54 |
|
|
|
4 |
A' |
433 |
409 |
1.43 |
|
|
|
5 |
A" |
1338 |
1262 |
253.11 |
|
|
|
6 |
A" |
383 |
362 |
9.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2289.4 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 2159.1 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.