Vibrational Frequencies calculated at MP2/SDD
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' |
3651 |
3524 |
18.40 |
68.00 |
0.35 |
0.51 |
2 |
A' |
3437 |
3318 |
1.32 |
99.75 |
0.14 |
0.25 |
3 |
A' |
1687 |
1629 |
30.51 |
14.99 |
0.64 |
0.78 |
4 |
A' |
1360 |
1313 |
29.64 |
9.92 |
0.71 |
0.83 |
5 |
A' |
1111 |
1073 |
174.80 |
3.15 |
0.51 |
0.68 |
6 |
A' |
840 |
811 |
11.92 |
17.86 |
0.14 |
0.24 |
7 |
A" |
3577 |
3453 |
0.02 |
49.24 |
0.75 |
0.86 |
8 |
A" |
1257 |
1214 |
0.76 |
12.89 |
0.75 |
0.86 |
9 |
A" |
448 |
432 |
276.85 |
11.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8684.9 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8383.5 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.