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' |
3335 |
3169 |
0.01 |
|
|
|
| 2 |
A' |
3225 |
3064 |
3.59 |
|
|
|
| 3 |
A' |
1706 |
1621 |
100.50 |
|
|
|
| 4 |
A' |
1474 |
1401 |
0.84 |
|
|
|
| 5 |
A' |
1193 |
1134 |
152.30 |
|
|
|
| 6 |
A' |
942 |
895 |
41.62 |
|
|
|
| 7 |
A' |
638 |
606 |
42.14 |
|
|
|
| 8 |
A' |
405 |
385 |
1.53 |
|
|
|
| 9 |
A' |
352 |
335 |
0.80 |
|
|
|
| 10 |
A" |
908 |
862 |
80.01 |
|
|
|
| 11 |
A" |
731 |
694 |
1.90 |
|
|
|
| 12 |
A" |
488 |
464 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7698.6 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 7314.5 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.