Vibrational Frequencies calculated at MP2/cc-pV(T+d)Z
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 |
1131 |
1077 |
297.26 |
1.39 |
0.74 |
0.85 |
2 |
A1 |
680 |
648 |
11.75 |
5.60 |
0.00 |
0.00 |
3 |
A1 |
467 |
445 |
0.12 |
5.81 |
0.20 |
0.33 |
4 |
A1 |
267 |
254 |
0.05 |
2.28 |
0.66 |
0.80 |
5 |
A2 |
327 |
311 |
0.00 |
1.27 |
0.75 |
0.86 |
6 |
B1 |
930 |
886 |
397.13 |
2.44 |
0.75 |
0.86 |
7 |
B1 |
447 |
426 |
0.00 |
3.18 |
0.75 |
0.86 |
8 |
B2 |
1195 |
1139 |
210.22 |
0.55 |
0.75 |
0.86 |
9 |
B2 |
446 |
425 |
0.29 |
1.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2944.9 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2805.0 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.