Vibrational Frequencies calculated at MP2/cc-pVTZ
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' |
1950 |
1851 |
212.96 |
|
|
|
2 |
A' |
1314 |
1248 |
220.65 |
|
|
|
3 |
A' |
814 |
773 |
22.27 |
|
|
|
4 |
A' |
772 |
733 |
163.31 |
|
|
|
5 |
A' |
534 |
507 |
84.75 |
|
|
|
6 |
A' |
388 |
369 |
115.26 |
|
|
|
7 |
A' |
253 |
240 |
0.89 |
|
|
|
8 |
A" |
712 |
676 |
8.30 |
|
|
|
9 |
A" |
131 |
124 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3433.6 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3260.2 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.