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' |
2716 |
2562 |
4.47 |
|
|
|
2 |
A' |
2291 |
2161 |
7.25 |
|
|
|
3 |
A' |
1002 |
945 |
8.96 |
|
|
|
4 |
A' |
707 |
667 |
0.68 |
|
|
|
5 |
A' |
337 |
318 |
4.03 |
|
|
|
6 |
A" |
400 |
377 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3727.0 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 3514.9 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.