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' |
3326 |
3210 |
0.95 |
|
|
|
| 2 |
A' |
3148 |
3039 |
0.10 |
|
|
|
| 3 |
A' |
1490 |
1439 |
7.41 |
|
|
|
| 4 |
A' |
1314 |
1268 |
44.73 |
|
|
|
| 5 |
A' |
1219 |
1176 |
25.49 |
|
|
|
| 6 |
A' |
624 |
602 |
237.02 |
|
|
|
| 7 |
A' |
436 |
421 |
57.43 |
|
|
|
| 8 |
A" |
989 |
955 |
59.53 |
|
|
|
| 9 |
A" |
673 |
650 |
1.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6609.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 6380.1 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.