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 |
A' |
1117 |
1067 |
71.54 |
|
|
|
2 |
A' |
679 |
649 |
189.94 |
|
|
|
3 |
A' |
566 |
541 |
45.21 |
|
|
|
4 |
A' |
421 |
403 |
0.75 |
|
|
|
5 |
A" |
1275 |
1219 |
212.84 |
|
|
|
6 |
A" |
374 |
357 |
9.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2215.9 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2117.3 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.