Vibrational Frequencies calculated at QCISD/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 |
A1 |
3520 |
3363 |
2.82 |
|
|
|
2 |
A1 |
1583 |
1512 |
16.24 |
|
|
|
3 |
A1 |
836 |
799 |
102.45 |
|
|
|
4 |
B1 |
404 |
386 |
103.52 |
|
|
|
5 |
B2 |
3589 |
3429 |
4.82 |
|
|
|
6 |
B2 |
376 |
360 |
107.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5154.1 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4924.7 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.