Vibrational Frequencies calculated at QCISD(T)/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' |
2699 |
2589 |
|
|
|
|
| 2 |
A' |
2230 |
2139 |
|
|
|
|
| 3 |
A' |
1005 |
964 |
|
|
|
|
| 4 |
A' |
690 |
662 |
|
|
|
|
| 5 |
A' |
298 |
286 |
|
|
|
|
| 6 |
A" |
349 |
335 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3635.5 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3487.5 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.