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' |
3867 |
3672 |
178.96 |
|
|
|
| 2 |
A' |
3222 |
3059 |
12.85 |
|
|
|
| 3 |
A' |
1812 |
1721 |
359.00 |
|
|
|
| 4 |
A' |
1374 |
1305 |
3.68 |
|
|
|
| 5 |
A' |
993 |
943 |
155.06 |
|
|
|
| 6 |
A' |
950 |
902 |
18.34 |
|
|
|
| 7 |
A' |
649 |
616 |
78.57 |
|
|
|
| 8 |
A' |
361 |
343 |
16.86 |
|
|
|
| 9 |
A" |
3295 |
3128 |
1.47 |
|
|
|
| 10 |
A" |
783 |
743 |
38.46 |
|
|
|
| 11 |
A" |
608 |
578 |
81.70 |
|
|
|
| 12 |
A" |
315 |
299 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9114.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8653.4 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.