Vibrational Frequencies calculated at MP2/cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3551 |
3367 |
51.27 |
190.53 |
0.27 |
0.43 |
| 2 |
A' |
1420 |
1346 |
80.50 |
5.02 |
0.50 |
0.66 |
| 3 |
A' |
1140 |
1082 |
114.72 |
9.92 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 3055.2 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2897.6 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.