Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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' |
3900 |
3703 |
36.35 |
60.70 |
0.24 |
0.39 |
| 2 |
A' |
3187 |
3026 |
22.84 |
61.82 |
0.53 |
0.69 |
| 3 |
A' |
3071 |
2916 |
53.06 |
143.14 |
0.04 |
0.07 |
| 4 |
A' |
1549 |
1470 |
3.83 |
9.10 |
0.74 |
0.85 |
| 5 |
A' |
1506 |
1430 |
3.97 |
2.47 |
0.46 |
0.63 |
| 6 |
A' |
1388 |
1318 |
23.44 |
1.84 |
0.75 |
0.86 |
| 7 |
A' |
1109 |
1053 |
8.87 |
6.68 |
0.34 |
0.51 |
| 8 |
A' |
1072 |
1018 |
106.10 |
0.51 |
0.41 |
0.58 |
| 9 |
A" |
3125 |
2967 |
50.46 |
59.40 |
0.75 |
0.86 |
| 10 |
A" |
1533 |
1456 |
2.19 |
9.55 |
0.75 |
0.86 |
| 11 |
A" |
1195 |
1134 |
0.67 |
2.98 |
0.75 |
0.86 |
| 12 |
A" |
309 |
293 |
109.60 |
2.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11471.8 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10891.3 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.