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' |
3943 |
3687 |
79.66 |
|
|
|
| 2 |
A' |
3315 |
3100 |
4.27 |
|
|
|
| 3 |
A' |
3187 |
2980 |
3.32 |
|
|
|
| 4 |
A' |
1756 |
1642 |
1.86 |
|
|
|
| 5 |
A' |
1501 |
1404 |
12.78 |
|
|
|
| 6 |
A' |
1397 |
1306 |
84.71 |
|
|
|
| 7 |
A' |
1228 |
1149 |
7.94 |
|
|
|
| 8 |
A' |
972 |
909 |
97.61 |
|
|
|
| 9 |
A' |
551 |
515 |
6.00 |
|
|
|
| 10 |
A" |
978 |
914 |
37.84 |
|
|
|
| 11 |
A" |
806 |
754 |
4.08 |
|
|
|
| 12 |
A" |
383 |
358 |
147.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10007.4 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 9358.9 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.