Vibrational Frequencies calculated at MP2=FULL/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' |
3393 |
3171 |
1.84 |
37.77 |
0.73 |
0.84 |
| 2 |
A' |
3310 |
3093 |
10.26 |
106.30 |
0.22 |
0.36 |
| 3 |
A' |
3279 |
3064 |
1.16 |
43.95 |
0.15 |
0.27 |
| 4 |
A' |
1755 |
1640 |
83.00 |
6.82 |
0.08 |
0.14 |
| 5 |
A' |
1467 |
1370 |
5.89 |
3.00 |
0.55 |
0.71 |
| 6 |
A' |
1369 |
1279 |
1.48 |
15.26 |
0.57 |
0.73 |
| 7 |
A' |
1202 |
1123 |
82.09 |
2.15 |
0.19 |
0.32 |
| 8 |
A' |
962 |
898 |
29.94 |
4.01 |
0.40 |
0.57 |
| 9 |
A' |
484 |
452 |
4.32 |
1.34 |
0.64 |
0.78 |
| 10 |
A" |
989 |
924 |
30.51 |
0.30 |
0.75 |
0.86 |
| 11 |
A" |
863 |
806 |
45.77 |
0.44 |
0.75 |
0.86 |
| 12 |
A" |
743 |
694 |
0.03 |
8.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9906.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9257.1 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.