Vibrational Frequencies calculated at MP2/3-21G
| 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' |
3027 |
2889 |
322.00 |
|
|
|
| 2 |
A' |
2160 |
2061 |
1251.85 |
|
|
|
| 3 |
A' |
1404 |
1340 |
3.05 |
|
|
|
| 4 |
A' |
944 |
901 |
82.60 |
|
|
|
| 5 |
A' |
562 |
537 |
37.57 |
|
|
|
| 6 |
A" |
1069 |
1020 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4582.8 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 4374.2 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.