Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
| 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' |
1998 |
1898 |
172.73 |
|
|
|
| 2 |
A' |
1344 |
1277 |
225.36 |
|
|
|
| 3 |
A' |
789 |
750 |
150.72 |
|
|
|
| 4 |
A' |
770 |
732 |
42.81 |
|
|
|
| 5 |
A' |
516 |
491 |
68.45 |
|
|
|
| 6 |
A' |
373 |
355 |
108.42 |
|
|
|
| 7 |
A' |
246 |
234 |
0.79 |
|
|
|
| 8 |
A" |
703 |
668 |
10.83 |
|
|
|
| 9 |
A" |
125 |
119 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3431.8 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3261.6 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.