Vibrational Frequencies calculated at MP2=FULL/3-21G
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' |
1209 |
1155 |
212.14 |
2.02 |
0.59 |
0.74 |
2 |
A' |
539 |
515 |
31.80 |
18.28 |
0.10 |
0.18 |
3 |
A' |
399 |
381 |
6.04 |
9.62 |
0.29 |
0.45 |
4 |
A' |
241 |
230 |
0.40 |
8.86 |
0.59 |
0.74 |
5 |
A" |
755 |
721 |
292.06 |
5.76 |
0.75 |
0.86 |
6 |
A" |
324 |
309 |
0.28 |
5.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1733.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1654.9 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.