Vibrational Frequencies calculated at MP3=FULL/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3159 |
2949 |
20.44 |
|
|
|
| 2 |
A1 |
1553 |
1450 |
3.06 |
|
|
|
| 3 |
A1 |
1118 |
1044 |
2.39 |
|
|
|
| 4 |
B1 |
1040 |
971 |
50.02 |
|
|
|
| 5 |
B2 |
3252 |
3036 |
9.08 |
|
|
|
| 6 |
B2 |
1043 |
974 |
3.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5582.2 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5212.1 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.