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 |
3202 |
2990 |
8.59 |
|
|
|
| 2 |
A1 |
2886 |
2695 |
15.95 |
|
|
|
| 3 |
A1 |
1524 |
1423 |
45.59 |
|
|
|
| 4 |
A1 |
1301 |
1215 |
4.36 |
|
|
|
| 5 |
B1 |
728 |
679 |
87.50 |
|
|
|
| 6 |
B1 |
620 |
578 |
7.54 |
|
|
|
| 7 |
B2 |
3278 |
3061 |
0.65 |
|
|
|
| 8 |
B2 |
936 |
874 |
51.34 |
|
|
|
| 9 |
B2 |
409 |
381 |
1.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7441.4 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6948.1 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.