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 |
A' |
3486 |
3310 |
5.30 |
91.40 |
0.08 |
0.15 |
2 |
A' |
1609 |
1528 |
21.73 |
5.93 |
0.52 |
0.68 |
3 |
A' |
1091 |
1036 |
64.37 |
1.70 |
0.74 |
0.85 |
4 |
A' |
734 |
697 |
3.09 |
17.16 |
0.18 |
0.31 |
5 |
A" |
3591 |
3410 |
15.58 |
42.47 |
0.75 |
0.86 |
6 |
A" |
1207 |
1146 |
0.07 |
2.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5859.2 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5563.3 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.