Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
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' |
3805 |
3616 |
164.63 |
|
|
|
2 |
A' |
2252 |
2140 |
66.08 |
|
|
|
3 |
A' |
1268 |
1205 |
94.34 |
|
|
|
4 |
A' |
1073 |
1020 |
57.76 |
|
|
|
5 |
A' |
425 |
404 |
13.83 |
|
|
|
6 |
A" |
467 |
444 |
2.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4644.4 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4414.0 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.