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' |
3331 |
3169 |
2.05 |
|
|
|
| 2 |
A' |
3214 |
3057 |
2.14 |
|
|
|
| 3 |
A' |
3023 |
2876 |
89.12 |
|
|
|
| 4 |
A' |
1553 |
1477 |
9.91 |
|
|
|
| 5 |
A' |
1509 |
1436 |
2.34 |
|
|
|
| 6 |
A' |
1333 |
1268 |
10.30 |
|
|
|
| 7 |
A' |
1057 |
1005 |
5.05 |
|
|
|
| 8 |
A' |
950 |
904 |
20.24 |
|
|
|
| 9 |
A' |
507 |
482 |
13.57 |
|
|
|
| 10 |
A" |
1076 |
1023 |
0.09 |
|
|
|
| 11 |
A" |
794 |
755 |
52.06 |
|
|
|
| 12 |
A" |
513 |
488 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9429.4 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8970.2 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.