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 |
A1' |
587 |
573 |
0.00 |
|
|
|
| 2 |
A1' |
581 |
567 |
0.00 |
|
|
|
| 3 |
A2" |
687 |
670 |
105.31 |
|
|
|
| 4 |
A2" |
338 |
330 |
66.17 |
|
|
|
| 5 |
E' |
690 |
673 |
89.30 |
|
|
|
| 5 |
E' |
690 |
673 |
89.30 |
|
|
|
| 6 |
E' |
306 |
299 |
56.01 |
|
|
|
| 6 |
E' |
306 |
299 |
56.01 |
|
|
|
| 7 |
E' |
108 |
105 |
1.19 |
|
|
|
| 7 |
E' |
108 |
105 |
1.19 |
|
|
|
| 8 |
E" |
318 |
310 |
0.00 |
|
|
|
| 8 |
E" |
318 |
310 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2517.8 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2457.4 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.