Vibrational Frequencies calculated at MP2=FULL/6-31G
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' |
3524 |
3348 |
48.13 |
65.54 |
0.32 |
0.48 |
2 |
A' |
1829 |
1737 |
56.82 |
27.92 |
0.75 |
0.86 |
3 |
A' |
1314 |
1248 |
48.96 |
13.05 |
0.73 |
0.84 |
4 |
A' |
1187 |
1128 |
211.88 |
21.72 |
0.31 |
0.47 |
5 |
A' |
790 |
750 |
201.01 |
6.73 |
0.17 |
0.30 |
6 |
A' |
579 |
550 |
48.68 |
12.48 |
0.48 |
0.65 |
7 |
A' |
522 |
496 |
6.27 |
5.85 |
0.71 |
0.83 |
8 |
A" |
681 |
647 |
2.31 |
0.13 |
0.75 |
0.86 |
9 |
A" |
423 |
402 |
189.32 |
5.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5423.6 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5152.9 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.