Vibrational Frequencies calculated at MP2/6-31G**
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' |
3245 |
3039 |
2.01 |
72.40 |
0.26 |
0.41 |
2 |
A' |
1352 |
1266 |
22.36 |
4.90 |
0.73 |
0.85 |
3 |
A' |
1133 |
1061 |
160.52 |
1.82 |
0.72 |
0.84 |
4 |
A' |
633 |
593 |
23.83 |
9.44 |
0.10 |
0.18 |
5 |
A' |
358 |
335 |
0.47 |
4.36 |
0.19 |
0.31 |
6 |
A' |
180 |
169 |
0.01 |
3.33 |
0.46 |
0.63 |
7 |
A" |
1232 |
1154 |
94.07 |
3.11 |
0.75 |
0.86 |
8 |
A" |
719 |
673 |
178.32 |
4.63 |
0.75 |
0.86 |
9 |
A" |
298 |
279 |
0.01 |
2.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4574.9 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 4284.4 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.