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' |
3226 |
3063 |
12.53 |
|
|
|
| 2 |
A' |
1522 |
1445 |
5.60 |
|
|
|
| 3 |
A' |
1218 |
1157 |
114.27 |
|
|
|
| 4 |
A' |
626 |
594 |
39.71 |
|
|
|
| 5 |
A" |
3370 |
3200 |
6.96 |
|
|
|
| 6 |
A" |
1210 |
1148 |
7.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5586.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5303.5 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.