Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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' |
3215 |
3052 |
23.66 |
|
|
|
| 2 |
A' |
1209 |
1148 |
92.36 |
|
|
|
| 3 |
A' |
1063 |
1009 |
8.31 |
|
|
|
| 4 |
A' |
562 |
534 |
4.59 |
|
|
|
| 5 |
A" |
1388 |
1318 |
65.81 |
|
|
|
| 6 |
A" |
1235 |
1172 |
230.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4335.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4116.5 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.