Vibrational Frequencies calculated at MP2/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' |
3489 |
3314 |
6.34 |
114.79 |
0.05 |
0.10 |
2 |
A' |
1603 |
1523 |
20.07 |
2.74 |
0.59 |
0.74 |
3 |
A' |
1066 |
1013 |
60.38 |
2.27 |
0.07 |
0.14 |
4 |
A' |
734 |
697 |
3.73 |
15.19 |
0.16 |
0.28 |
5 |
A" |
3595 |
3414 |
23.92 |
37.51 |
0.75 |
0.86 |
6 |
A" |
1204 |
1144 |
0.16 |
0.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5845.7 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5551.6 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.