Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
3518 |
3347 |
1.72 |
82.80 |
0.31 |
0.47 |
| 2 |
A' |
3183 |
3028 |
27.02 |
64.00 |
0.53 |
0.69 |
| 3 |
A' |
3049 |
2901 |
38.94 |
98.72 |
0.07 |
0.14 |
| 4 |
A' |
1623 |
1544 |
3.64 |
24.52 |
0.75 |
0.86 |
| 5 |
A' |
1555 |
1479 |
5.58 |
8.72 |
0.66 |
0.79 |
| 6 |
A' |
1418 |
1349 |
20.35 |
8.32 |
0.75 |
0.86 |
| 7 |
A' |
1098 |
1044 |
23.95 |
6.27 |
0.56 |
0.72 |
| 8 |
A' |
990 |
942 |
64.82 |
4.42 |
0.27 |
0.43 |
| 9 |
A" |
3093 |
2943 |
76.32 |
56.80 |
0.75 |
0.86 |
| 10 |
A" |
1606 |
1528 |
2.21 |
26.36 |
0.75 |
0.86 |
| 11 |
A" |
1180 |
1123 |
0.19 |
11.25 |
0.75 |
0.86 |
| 12 |
A" |
382 |
364 |
144.27 |
7.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11347.6 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 10795.0 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.