Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
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 |
3118 |
2982 |
24.54 |
|
|
|
2 |
A1 |
1506 |
1440 |
1.74 |
|
|
|
3 |
A1 |
1105 |
1057 |
3.44 |
|
|
|
4 |
B1 |
1023 |
978 |
42.83 |
|
|
|
5 |
B2 |
3213 |
3073 |
1.94 |
|
|
|
6 |
B2 |
1013 |
969 |
2.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5488.5 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 5249.2 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.