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 |
A1 |
3145 |
3036 |
10.35 |
|
|
|
| 2 |
A1 |
2862 |
2763 |
27.01 |
|
|
|
| 3 |
A1 |
1477 |
1426 |
58.67 |
|
|
|
| 4 |
A1 |
1318 |
1273 |
1.60 |
|
|
|
| 5 |
B1 |
797 |
770 |
141.18 |
|
|
|
| 6 |
B1 |
671 |
648 |
0.46 |
|
|
|
| 7 |
B2 |
3235 |
3122 |
0.68 |
|
|
|
| 8 |
B2 |
959 |
926 |
56.88 |
|
|
|
| 9 |
B2 |
488 |
471 |
4.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7476.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7217.1 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.