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 |
1395 |
1305 |
278.11 |
|
|
|
| 2 |
A1 |
799 |
747 |
64.28 |
|
|
|
| 3 |
A1 |
613 |
573 |
5.60 |
|
|
|
| 4 |
A1 |
565 |
528 |
36.11 |
|
|
|
| 5 |
A1 |
193 |
180 |
0.12 |
|
|
|
| 6 |
A2 |
546 |
511 |
0.00 |
|
|
|
| 7 |
B1 |
915 |
856 |
267.71 |
|
|
|
| 8 |
B1 |
547 |
511 |
32.92 |
|
|
|
| 9 |
B1 |
244 |
228 |
0.91 |
|
|
|
| 10 |
B2 |
879 |
822 |
528.63 |
|
|
|
| 11 |
B2 |
637 |
596 |
39.89 |
|
|
|
| 12 |
B2 |
559 |
523 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3945.9 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3690.2 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.