Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
1745 |
1657 |
0.14 |
|
|
|
2 |
A1 |
981 |
932 |
51.48 |
|
|
|
3 |
A1 |
400 |
380 |
5.39 |
|
|
|
4 |
A1 |
239 |
227 |
0.10 |
|
|
|
5 |
A2 |
259 |
246 |
0.00 |
|
|
|
6 |
B1 |
142 |
134 |
0.03 |
|
|
|
7 |
B2 |
1696 |
1610 |
410.90 |
|
|
|
8 |
B2 |
727 |
691 |
0.67 |
|
|
|
9 |
B2 |
234 |
223 |
1161.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3211.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3049.0 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.