Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP
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' |
3289 |
3289 |
0.63 |
73.79 |
0.61 |
0.76 |
2 |
A' |
3246 |
3246 |
4.20 |
117.80 |
0.23 |
0.38 |
3 |
A' |
3185 |
3185 |
0.17 |
133.04 |
0.17 |
0.30 |
4 |
A' |
1641 |
1641 |
32.71 |
7.75 |
0.01 |
0.02 |
5 |
A' |
1428 |
1428 |
12.09 |
14.60 |
0.38 |
0.55 |
6 |
A' |
1279 |
1279 |
39.59 |
9.32 |
0.22 |
0.35 |
7 |
A' |
1017 |
1017 |
5.23 |
2.49 |
0.75 |
0.86 |
8 |
A' |
578 |
578 |
8.57 |
4.81 |
0.12 |
0.21 |
9 |
A' |
316 |
316 |
0.26 |
6.27 |
0.40 |
0.57 |
10 |
A" |
1002 |
1002 |
34.53 |
0.00 |
0.75 |
0.86 |
11 |
A" |
942 |
942 |
23.33 |
0.31 |
0.75 |
0.86 |
12 |
A" |
573 |
573 |
18.33 |
0.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9247.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9247.8 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.