Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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' |
3553 |
3356 |
31.64 |
|
|
|
| 2 |
A' |
3244 |
3064 |
14.83 |
|
|
|
| 3 |
A' |
2139 |
2020 |
255.18 |
|
|
|
| 4 |
A' |
1445 |
1365 |
4.22 |
|
|
|
| 5 |
A' |
1155 |
1091 |
11.47 |
|
|
|
| 6 |
A' |
1012 |
956 |
215.34 |
|
|
|
| 7 |
A' |
702 |
663 |
85.78 |
|
|
|
| 8 |
A' |
492 |
465 |
25.69 |
|
|
|
| 9 |
A" |
3349 |
3163 |
3.23 |
|
|
|
| 10 |
A" |
1005 |
950 |
0.04 |
|
|
|
| 11 |
A" |
920 |
869 |
52.25 |
|
|
|
| 12 |
A" |
420 |
397 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9718.5 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 9179.1 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.