Vibrational Frequencies calculated at MP2/6-311G**
| 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' |
3920 |
3725 |
44.59 |
45.54 |
0.32 |
0.49 |
| 2 |
A' |
3506 |
3331 |
0.96 |
89.29 |
0.12 |
0.22 |
| 3 |
A' |
1678 |
1595 |
16.84 |
8.80 |
0.68 |
0.81 |
| 4 |
A' |
1430 |
1358 |
29.44 |
3.31 |
0.75 |
0.86 |
| 5 |
A' |
1179 |
1121 |
133.64 |
1.36 |
0.69 |
0.82 |
| 6 |
A' |
979 |
931 |
11.17 |
10.72 |
0.18 |
0.30 |
| 7 |
A" |
3596 |
3417 |
0.15 |
51.29 |
0.75 |
0.86 |
| 8 |
A" |
1345 |
1278 |
0.01 |
7.76 |
0.75 |
0.86 |
| 9 |
A" |
431 |
410 |
192.45 |
3.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9032.3 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8582.5 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.