Vibrational Frequencies calculated at MP2=FULL/cc-pV(T+d)Z
| 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 |
1243 |
1179 |
141.57 |
|
|
|
| 2 |
A1 |
576 |
546 |
108.47 |
|
|
|
| 3 |
A1 |
420 |
398 |
0.54 |
|
|
|
| 4 |
A1 |
217 |
206 |
0.06 |
|
|
|
| 5 |
A2 |
282 |
267 |
0.00 |
|
|
|
| 6 |
B1 |
599 |
568 |
320.96 |
|
|
|
| 7 |
B1 |
397 |
377 |
2.36 |
|
|
|
| 8 |
B2 |
1496 |
1419 |
152.59 |
|
|
|
| 9 |
B2 |
368 |
349 |
4.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2798.6 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 2653.4 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.