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' |
1070 |
1020 |
0.00 |
40.30 |
0.08 |
0.14 |
| 2 |
A2" |
501 |
477 |
29.71 |
0.00 |
0.00 |
0.00 |
| 3 |
E' |
1431 |
1363 |
157.17 |
8.40 |
0.75 |
0.86 |
| 3 |
E' |
1431 |
1363 |
157.17 |
8.40 |
0.75 |
0.86 |
| 4 |
E' |
527 |
502 |
27.37 |
4.37 |
0.75 |
0.86 |
| 4 |
E' |
527 |
502 |
27.37 |
4.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2742.7 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2612.4 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.