Vibrational Frequencies calculated at MP2/SDD
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 |
3068 |
2961 |
31.51 |
129.22 |
0.04 |
0.09 |
2 |
A1 |
1490 |
1439 |
1.90 |
3.91 |
0.60 |
0.75 |
3 |
A1 |
947 |
914 |
68.95 |
11.47 |
0.35 |
0.52 |
4 |
E |
3203 |
3092 |
42.64 |
42.39 |
0.75 |
0.86 |
4 |
E |
3203 |
3092 |
42.64 |
42.39 |
0.75 |
0.86 |
5 |
E |
1528 |
1475 |
4.87 |
14.99 |
0.75 |
0.86 |
5 |
E |
1528 |
1475 |
4.87 |
14.99 |
0.75 |
0.86 |
6 |
E |
1141 |
1102 |
0.37 |
11.67 |
0.75 |
0.86 |
6 |
E |
1141 |
1102 |
0.37 |
11.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8624.9 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8325.7 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.