Vibrational Frequencies calculated at MP2/cc-pVTZ
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 |
3531 |
3352 |
0.16 |
224.21 |
0.03 |
0.05 |
2 |
A1 |
1557 |
1478 |
15.77 |
12.26 |
0.34 |
0.51 |
3 |
A1 |
829 |
787 |
96.58 |
36.80 |
0.07 |
0.13 |
4 |
B1 |
396 |
376 |
97.24 |
61.93 |
0.75 |
0.86 |
5 |
B2 |
3617 |
3434 |
0.92 |
101.63 |
0.75 |
0.86 |
6 |
B2 |
372 |
353 |
106.65 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5150.6 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 4890.5 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.