Vibrational Frequencies calculated at QCISD/6-31G
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' |
435 |
419 |
0.00 |
|
|
|
2 |
A2" |
449 |
433 |
14.73 |
|
|
|
3 |
E' |
902 |
869 |
332.44 |
|
|
|
3 |
E' |
902 |
869 |
332.44 |
|
|
|
4 |
E' |
259 |
250 |
1.59 |
|
|
|
4 |
E' |
259 |
250 |
1.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1603.3 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1544.9 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.