Vibrational Frequencies calculated at MP2/TZVP
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 |
3262 |
3092 |
24.08 |
|
|
|
2 |
A1 |
2384 |
2260 |
300.12 |
|
|
|
3 |
A1 |
1449 |
1374 |
22.60 |
|
|
|
4 |
A1 |
1163 |
1103 |
8.48 |
|
|
|
5 |
B1 |
504 |
478 |
6.56 |
|
|
|
6 |
B1 |
324i |
307i |
189.12 |
|
|
|
7 |
B2 |
3404 |
3227 |
5.77 |
|
|
|
8 |
B2 |
1121 |
1063 |
1.04 |
|
|
|
9 |
B2 |
433 |
411 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6699.2 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6350.1 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.