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' |
1975 |
1906 |
56.40 |
|
|
|
| 2 |
A' |
1217 |
1174 |
103.37 |
|
|
|
| 3 |
A' |
818 |
789 |
0.22 |
|
|
|
| 4 |
A' |
705 |
680 |
89.97 |
|
|
|
| 5 |
A' |
438 |
423 |
12.70 |
|
|
|
| 6 |
A' |
297 |
287 |
31.25 |
|
|
|
| 7 |
A' |
201 |
194 |
0.03 |
|
|
|
| 8 |
A" |
540 |
522 |
2.42 |
|
|
|
| 9 |
A" |
101 |
97 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3145.7 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3036.5 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.