Vibrational Frequencies calculated at MP3/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 |
3223 |
3014 |
17.66 |
|
|
|
2 |
A1 |
1851 |
1731 |
358.07 |
|
|
|
3 |
A1 |
1434 |
1341 |
0.00 |
|
|
|
4 |
A1 |
877 |
820 |
12.77 |
|
|
|
5 |
B1 |
714 |
668 |
90.52 |
|
|
|
6 |
B1 |
381 |
357 |
4.69 |
|
|
|
7 |
B2 |
3314 |
3099 |
1.56 |
|
|
|
8 |
B2 |
964 |
901 |
0.71 |
|
|
|
9 |
B2 |
355 |
332 |
3.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6556.0 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6131.1 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.