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 |
A' |
3213 |
3046 |
17.52 |
|
|
|
2 |
A' |
1389 |
1317 |
89.69 |
|
|
|
3 |
A' |
1135 |
1076 |
241.02 |
|
|
|
4 |
A' |
836 |
793 |
154.19 |
|
|
|
5 |
A' |
610 |
579 |
7.30 |
|
|
|
6 |
A' |
424 |
402 |
0.29 |
|
|
|
7 |
A" |
1419 |
1345 |
24.38 |
|
|
|
8 |
A" |
1156 |
1096 |
254.01 |
|
|
|
9 |
A" |
375 |
355 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5279.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5004.0 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.