Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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' |
3330 |
3162 |
9.80 |
|
|
|
| 2 |
A' |
1861 |
1767 |
74.27 |
|
|
|
| 3 |
A' |
1409 |
1338 |
121.39 |
|
|
|
| 4 |
A' |
1311 |
1245 |
188.23 |
|
|
|
| 5 |
A' |
1209 |
1148 |
138.33 |
|
|
|
| 6 |
A' |
956 |
908 |
54.57 |
|
|
|
| 7 |
A' |
637 |
605 |
3.34 |
|
|
|
| 8 |
A' |
496 |
471 |
1.94 |
|
|
|
| 9 |
A' |
235 |
223 |
4.06 |
|
|
|
| 10 |
A" |
801 |
760 |
33.80 |
|
|
|
| 11 |
A" |
600 |
570 |
0.17 |
|
|
|
| 12 |
A" |
319 |
303 |
4.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6581.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6248.8 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.