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 |
3143 |
3034 |
33.94 |
|
|
|
| 2 |
A |
3117 |
3009 |
36.95 |
|
|
|
| 3 |
A |
3008 |
2903 |
13.64 |
|
|
|
| 4 |
A |
1545 |
1491 |
8.00 |
|
|
|
| 5 |
A |
1462 |
1411 |
19.79 |
|
|
|
| 6 |
A |
1455 |
1404 |
8.09 |
|
|
|
| 7 |
A |
1041 |
1005 |
3.47 |
|
|
|
| 8 |
A |
944 |
911 |
8.63 |
|
|
|
| 9 |
A |
746 |
720 |
63.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8229.7 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7944.1 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.