Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
1969 |
1922 |
58.28 |
|
|
|
| 2 |
A' |
1212 |
1183 |
128.22 |
|
|
|
| 3 |
A' |
826 |
807 |
1.17 |
|
|
|
| 4 |
A' |
691 |
674 |
100.70 |
|
|
|
| 5 |
A' |
454 |
443 |
16.32 |
|
|
|
| 6 |
A' |
294 |
287 |
54.71 |
|
|
|
| 7 |
A' |
208 |
203 |
0.39 |
|
|
|
| 8 |
A" |
563 |
549 |
1.46 |
|
|
|
| 9 |
A" |
104 |
102 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3160.9 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3085.1 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.