Vibrational Frequencies calculated at MP2=FULL/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3745 |
3528 |
71.94 |
|
|
|
| 2 |
A |
3531 |
3327 |
33.93 |
|
|
|
| 3 |
A |
1625 |
1531 |
91.55 |
|
|
|
| 4 |
A |
1592 |
1500 |
108.92 |
|
|
|
| 5 |
A |
1280 |
1206 |
100.09 |
|
|
|
| 6 |
A |
1132 |
1067 |
43.39 |
|
|
|
| 7 |
A |
717 |
675 |
9.39 |
|
|
|
| 8 |
A |
630 |
593 |
2.20 |
|
|
|
| 9 |
A |
286 |
269 |
316.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7268.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6848.6 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.