Vibrational Frequencies calculated at QCISD(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' |
3459 |
3299 |
|
|
|
|
2 |
A' |
1039 |
990 |
|
|
|
|
3 |
A' |
623 |
594 |
|
|
|
|
4 |
A' |
293 |
279 |
|
|
|
|
5 |
A" |
1347 |
1284 |
|
|
|
|
6 |
A" |
698 |
665 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3728.7 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 3556.0 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.