Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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' |
3822 |
3704 |
46.43 |
57.62 |
0.17 |
0.29 |
2 |
A' |
3466 |
3359 |
1.64 |
117.58 |
0.07 |
0.13 |
3 |
A' |
1644 |
1594 |
14.85 |
4.37 |
0.53 |
0.69 |
4 |
A' |
1392 |
1349 |
23.75 |
2.88 |
0.19 |
0.31 |
5 |
A' |
1153 |
1117 |
123.77 |
1.18 |
0.11 |
0.20 |
6 |
A' |
911 |
883 |
11.47 |
11.48 |
0.19 |
0.32 |
7 |
A" |
3567 |
3457 |
4.39 |
46.32 |
0.75 |
0.86 |
8 |
A" |
1328 |
1287 |
0.10 |
2.18 |
0.75 |
0.86 |
9 |
A" |
409 |
396 |
167.42 |
0.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8845.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8573.3 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.