Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
3327 |
3165 |
3.07 |
|
|
|
| 2 |
A' |
1829 |
1740 |
45.20 |
|
|
|
| 3 |
A' |
1427 |
1358 |
53.41 |
|
|
|
| 4 |
A' |
1313 |
1249 |
115.22 |
|
|
|
| 5 |
A' |
1181 |
1124 |
96.50 |
|
|
|
| 6 |
A' |
919 |
875 |
37.99 |
|
|
|
| 7 |
A' |
605 |
575 |
2.81 |
|
|
|
| 8 |
A' |
468 |
445 |
3.40 |
|
|
|
| 9 |
A' |
223 |
212 |
6.04 |
|
|
|
| 10 |
A" |
858 |
816 |
35.07 |
|
|
|
| 11 |
A" |
584 |
556 |
3.20 |
|
|
|
| 12 |
A" |
311 |
295 |
7.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6522.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6204.8 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.