Vibrational Frequencies calculated at CID/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 |
|
A' |
3332 |
3078 |
1.27 |
|
|
|
|
A' |
644 |
595 |
11.66 |
|
|
|
|
A' |
496 |
458 |
17.77 |
|
|
|
|
A' |
195 |
180 |
0.06 |
|
|
|
|
A" |
1248 |
1153 |
65.65 |
|
|
|
|
A" |
792 |
731 |
100.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3352.9 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3097.1 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.