Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
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' |
3525 |
3350 |
63.93 |
122.03 |
0.34 |
0.51 |
2 |
A' |
2387 |
2268 |
189.27 |
2.01 |
0.56 |
0.72 |
3 |
A' |
1267 |
1204 |
0.38 |
24.54 |
0.30 |
0.47 |
4 |
A' |
1137 |
1081 |
181.69 |
4.39 |
0.50 |
0.67 |
5 |
A' |
548 |
520 |
26.69 |
0.84 |
0.35 |
0.52 |
6 |
A" |
576 |
547 |
0.27 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4719.2 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4485.1 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.