Vibrational Frequencies calculated at MP3/TZVP
| 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' |
3280 |
3067 |
5.60 |
|
|
|
| 2 |
A' |
3157 |
2952 |
10.43 |
|
|
|
| 3 |
A' |
2420 |
2263 |
26.34 |
|
|
|
| 4 |
A' |
1749 |
1636 |
17.28 |
|
|
|
| 5 |
A' |
1554 |
1453 |
11.84 |
|
|
|
| 6 |
A' |
1279 |
1196 |
7.78 |
|
|
|
| 7 |
A' |
961 |
899 |
5.09 |
|
|
|
| 8 |
A' |
648 |
606 |
2.07 |
|
|
|
| 9 |
A' |
260 |
244 |
6.05 |
|
|
|
| 10 |
A" |
1116 |
1043 |
18.47 |
|
|
|
| 11 |
A" |
789 |
738 |
0.61 |
|
|
|
| 12 |
A" |
367 |
343 |
10.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8789.1 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8219.6 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.