Vibrational Frequencies calculated at MP2/aug-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 |
Σ |
2332 |
2223 |
1283.34 |
|
|
|
2 |
Σ |
1920 |
1829 |
9.54 |
|
|
|
3 |
Σ |
939 |
894 |
0.01 |
|
|
|
4 |
Π |
577 |
550 |
16.18 |
|
|
|
4 |
Π |
577 |
550 |
16.18 |
|
|
|
5 |
Π |
142 |
135 |
8.99 |
|
|
|
5 |
Π |
142 |
135 |
8.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3313.6 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 3157.5 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.