Vibrational Frequencies calculated at MP3=FULL/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' |
3225 |
3007 |
11.41 |
|
|
|
| 2 |
A' |
1529 |
1426 |
7.06 |
|
|
|
| 3 |
A' |
1244 |
1161 |
115.92 |
|
|
|
| 4 |
A' |
588 |
548 |
41.38 |
|
|
|
| 5 |
A" |
3361 |
3134 |
7.32 |
|
|
|
| 6 |
A" |
1215 |
1133 |
8.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5580.4 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5204.3 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.