Vibrational Frequencies calculated at CCD/cc-pV(T+d)Z
| 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' |
901 |
858 |
114.61 |
|
|
|
| 2 |
A' |
621 |
592 |
15.70 |
|
|
|
| 3 |
A' |
396 |
377 |
15.70 |
|
|
|
| 4 |
A' |
202 |
192 |
7.24 |
|
|
|
| 5 |
A" |
769 |
732 |
562.72 |
|
|
|
| 6 |
A" |
500 |
476 |
1.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1694.4 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1613.4 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.