Vibrational Frequencies calculated at MP2=FULL/aug-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' |
3790 |
3625 |
48.28 |
52.18 |
0.17 |
0.28 |
| 2 |
A' |
1416 |
1354 |
66.04 |
2.53 |
0.38 |
0.55 |
| 3 |
A' |
985 |
942 |
1.75 |
7.26 |
0.16 |
0.28 |
Unscaled Zero Point Vibrational Energy (zpe) 3095.5 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 2960.5 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.