Vibrational Frequencies calculated at MP2/CEP-121G*
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' |
3442 |
3279 |
16.67 |
61.80 |
0.24 |
0.38 |
2 |
A' |
1072 |
1021 |
43.06 |
4.11 |
0.73 |
0.85 |
3 |
A' |
646 |
615 |
0.46 |
14.26 |
0.06 |
0.12 |
4 |
A' |
290 |
276 |
0.06 |
7.73 |
0.44 |
0.61 |
5 |
A" |
1363 |
1299 |
0.41 |
4.39 |
0.75 |
0.86 |
6 |
A" |
719 |
685 |
46.47 |
8.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3765.7 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3588.0 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.