Vibrational Frequencies calculated at MP2/cc-pVQZ
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' |
3206 |
3040 |
12.49 |
|
|
|
2 |
A' |
1504 |
1426 |
5.01 |
|
|
|
3 |
A' |
1201 |
1139 |
121.13 |
|
|
|
4 |
A' |
637 |
604 |
39.26 |
|
|
|
5 |
A" |
3369 |
3195 |
4.86 |
|
|
|
6 |
A" |
1200 |
1138 |
7.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5558.5 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5271.7 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.