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 |
3592 |
3467 |
25.64 |
106.70 |
0.12 |
0.22 |
2 |
A1 |
2597 |
2507 |
101.31 |
81.44 |
0.14 |
0.25 |
3 |
A1 |
1709 |
1649 |
74.23 |
4.07 |
0.75 |
0.86 |
4 |
A1 |
1332 |
1286 |
71.29 |
20.17 |
0.04 |
0.07 |
5 |
A1 |
1150 |
1110 |
1.73 |
16.13 |
0.71 |
0.83 |
6 |
A2 |
885 |
855 |
0.00 |
0.24 |
0.75 |
0.86 |
7 |
B1 |
1052 |
1016 |
34.27 |
0.50 |
0.75 |
0.86 |
8 |
B1 |
809 |
781 |
310.81 |
0.99 |
0.75 |
0.86 |
9 |
B2 |
3711 |
3582 |
21.55 |
51.34 |
0.75 |
0.86 |
10 |
B2 |
2696 |
2602 |
184.28 |
32.43 |
0.75 |
0.86 |
11 |
B2 |
1193 |
1151 |
46.53 |
2.85 |
0.75 |
0.86 |
12 |
B2 |
767 |
740 |
0.70 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10745.6 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 10372.7 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.