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' |
3266 |
3112 |
2.71 |
|
|
|
2 |
A' |
3155 |
3006 |
4.64 |
|
|
|
3 |
A' |
2373 |
2261 |
99.50 |
|
|
|
4 |
A' |
1487 |
1417 |
1.32 |
|
|
|
5 |
A' |
1043 |
994 |
29.75 |
|
|
|
6 |
A' |
975 |
929 |
3.42 |
|
|
|
7 |
A' |
759 |
723 |
0.29 |
|
|
|
8 |
A" |
911 |
868 |
46.95 |
|
|
|
9 |
A" |
848 |
808 |
45.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7408.7 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7059.0 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.