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' |
3175 |
3010 |
0.85 |
74.92 |
0.10 |
0.18 |
2 |
A' |
1533 |
1453 |
0.04 |
16.67 |
0.74 |
0.85 |
3 |
A' |
1284 |
1217 |
66.23 |
3.85 |
0.35 |
0.52 |
4 |
A' |
710 |
673 |
80.99 |
5.95 |
0.72 |
0.84 |
5 |
A' |
553 |
524 |
14.73 |
18.39 |
0.18 |
0.31 |
6 |
A' |
198 |
187 |
0.20 |
6.54 |
0.46 |
0.63 |
7 |
A" |
3258 |
3089 |
1.24 |
51.95 |
0.75 |
0.86 |
8 |
A" |
1194 |
1132 |
0.01 |
10.32 |
0.75 |
0.86 |
9 |
A" |
832 |
788 |
5.83 |
2.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6367.7 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6036.6 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.