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 |
A' |
1629 |
1570 |
211.35 |
|
|
|
| 2 |
A' |
853 |
822 |
0.93 |
|
|
|
| 3 |
A' |
668 |
644 |
29.47 |
|
|
|
| 4 |
A' |
437 |
422 |
48.41 |
|
|
|
| 5 |
A' |
241 |
232 |
0.02 |
|
|
|
| 6 |
A" |
259 |
250 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2043.5 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1969.1 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.