Vibrational Frequencies calculated at MP2=FULL/TZVP
| 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' |
3210 |
3058 |
14.24 |
|
|
|
| 2 |
A' |
1524 |
1452 |
7.95 |
|
|
|
| 3 |
A' |
1194 |
1137 |
130.34 |
|
|
|
| 4 |
A' |
722 |
688 |
32.52 |
|
|
|
| 5 |
A" |
3372 |
3213 |
9.67 |
|
|
|
| 6 |
A" |
1217 |
1159 |
8.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5619.4 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 5353.6 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.