Vibrational Frequencies calculated at MP2=FULL/Sadlej_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 |
1111 |
1111 |
287.46 |
2.97 |
0.43 |
0.60 |
2 |
A1 |
667 |
667 |
10.15 |
10.34 |
0.01 |
0.01 |
3 |
A1 |
458 |
458 |
0.06 |
7.85 |
0.12 |
0.21 |
4 |
A1 |
264 |
264 |
0.07 |
1.64 |
0.57 |
0.73 |
5 |
A2 |
321 |
321 |
0.00 |
0.88 |
0.75 |
0.86 |
6 |
B1 |
916 |
916 |
380.29 |
3.06 |
0.75 |
0.86 |
7 |
B1 |
439 |
439 |
0.05 |
2.55 |
0.75 |
0.86 |
8 |
B2 |
1169 |
1169 |
200.39 |
1.37 |
0.75 |
0.86 |
9 |
B2 |
435 |
435 |
0.13 |
0.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2889.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2889.7 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.