Vibrational Frequencies calculated at MP2/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' |
3638 |
3461 |
34.96 |
72.91 |
0.68 |
0.81 |
| 2 |
A' |
3489 |
3320 |
0.04 |
208.03 |
0.20 |
0.33 |
| 3 |
A' |
3000 |
2855 |
91.13 |
143.73 |
0.44 |
0.61 |
| 4 |
A' |
1693 |
1611 |
20.01 |
9.93 |
0.58 |
0.73 |
| 5 |
A' |
1459 |
1388 |
12.31 |
17.69 |
0.26 |
0.41 |
| 6 |
A' |
1406 |
1338 |
17.37 |
1.55 |
0.72 |
0.84 |
| 7 |
A' |
1076 |
1024 |
19.06 |
5.24 |
0.48 |
0.65 |
| 8 |
A" |
1187 |
1129 |
10.69 |
1.59 |
0.75 |
0.86 |
| 9 |
A" |
821 |
781 |
156.30 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8884.0 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 8453.1 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.