Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
3759 |
3551 |
95.88 |
38.93 |
0.26 |
0.41 |
2 |
A' |
1901 |
1796 |
216.48 |
7.91 |
0.75 |
0.86 |
3 |
A' |
1371 |
1295 |
195.20 |
6.94 |
0.36 |
0.53 |
4 |
A' |
1361 |
1285 |
119.32 |
13.64 |
0.27 |
0.42 |
5 |
A' |
932 |
880 |
173.97 |
8.92 |
0.09 |
0.17 |
6 |
A' |
681 |
643 |
1.94 |
4.71 |
0.57 |
0.72 |
7 |
A' |
595 |
562 |
10.50 |
2.44 |
0.70 |
0.82 |
8 |
A" |
787 |
744 |
7.76 |
0.03 |
0.75 |
0.86 |
9 |
A" |
517 |
489 |
114.71 |
1.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5952.3 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5622.0 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.