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' |
3302 |
3135 |
6.16 |
|
|
|
| 2 |
A' |
3267 |
3102 |
7.18 |
|
|
|
| 3 |
A' |
1731 |
1644 |
59.08 |
|
|
|
| 4 |
A' |
1382 |
1313 |
20.03 |
|
|
|
| 5 |
A' |
1281 |
1216 |
36.62 |
|
|
|
| 6 |
A' |
1101 |
1045 |
78.87 |
|
|
|
| 7 |
A' |
836 |
793 |
16.31 |
|
|
|
| 8 |
A' |
676 |
641 |
18.86 |
|
|
|
| 9 |
A' |
198 |
188 |
1.35 |
|
|
|
| 10 |
A" |
906 |
860 |
0.22 |
|
|
|
| 11 |
A" |
778 |
738 |
42.80 |
|
|
|
| 12 |
A" |
468 |
444 |
7.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7962.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7559.6 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.