Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
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 |
2328 |
2189 |
68.64 |
|
|
|
2 |
A1 |
965 |
908 |
133.75 |
|
|
|
3 |
A1 |
531 |
499 |
49.67 |
|
|
|
4 |
A1 |
188 |
177 |
3.97 |
|
|
|
5 |
A2 |
728 |
685 |
0.00 |
|
|
|
6 |
B1 |
2345 |
2205 |
96.66 |
|
|
|
7 |
B1 |
602 |
566 |
48.06 |
|
|
|
8 |
B2 |
899 |
845 |
289.92 |
|
|
|
9 |
B2 |
599 |
563 |
138.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4592.8 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 4318.6 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.