Vibrational Frequencies calculated at MP2/SDD
| 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' |
3375 |
3258 |
17.58 |
|
|
|
| 2 |
A' |
3210 |
3099 |
35.61 |
|
|
|
| 3 |
A' |
3064 |
2958 |
58.94 |
|
|
|
| 4 |
A' |
1620 |
1563 |
2.28 |
|
|
|
| 5 |
A' |
1466 |
1415 |
0.99 |
|
|
|
| 6 |
A' |
1341 |
1295 |
39.39 |
|
|
|
| 7 |
A' |
1075 |
1038 |
49.86 |
|
|
|
| 8 |
A" |
1171 |
1130 |
69.55 |
|
|
|
| 9 |
A" |
1093 |
1055 |
18.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8707.7 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8405.6 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.