Vibrational Frequencies calculated at MP2/aug-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 |
2418 |
2418 |
65.12 |
96.75 |
0.09 |
0.16 |
2 |
A1 |
847 |
847 |
78.90 |
7.74 |
0.00 |
0.00 |
3 |
A1 |
417 |
417 |
68.10 |
0.51 |
0.51 |
0.67 |
4 |
E |
993 |
993 |
267.94 |
0.48 |
0.75 |
0.86 |
4 |
E |
993 |
993 |
267.94 |
0.48 |
0.75 |
0.86 |
5 |
E |
860 |
860 |
17.72 |
3.63 |
0.75 |
0.86 |
5 |
E |
860 |
860 |
17.72 |
3.63 |
0.75 |
0.86 |
6 |
E |
299 |
299 |
12.26 |
0.36 |
0.75 |
0.86 |
6 |
E |
299 |
299 |
12.26 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3991.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3991.9 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.