Vibrational Frequencies calculated at MP2=FULL/STO-3G
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' |
3506 |
3116 |
14.73 |
51.82 |
0.11 |
0.19 |
2 |
A' |
1825 |
1623 |
9.09 |
12.96 |
0.67 |
0.80 |
3 |
A' |
1268 |
1127 |
21.64 |
5.09 |
0.74 |
0.85 |
4 |
A' |
831 |
739 |
8.62 |
16.69 |
0.27 |
0.43 |
5 |
A" |
3708 |
3296 |
7.70 |
32.45 |
0.75 |
0.86 |
6 |
A" |
1312 |
1166 |
4.27 |
8.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6224.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5533.0 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.