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' |
1763 |
1721 |
75.13 |
|
|
|
2 |
A' |
1428 |
1394 |
124.40 |
|
|
|
3 |
A' |
1167 |
1139 |
265.51 |
|
|
|
4 |
A' |
688 |
671 |
136.48 |
|
|
|
5 |
A' |
455 |
444 |
23.86 |
|
|
|
6 |
A' |
271 |
265 |
5.84 |
|
|
|
7 |
A' |
89 |
87 |
8.08 |
|
|
|
8 |
A" |
344 |
335 |
0.03 |
|
|
|
9 |
A" |
181 |
177 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3192.8 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3116.1 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.