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' |
3556 |
3383 |
20.35 |
82.97 |
0.59 |
0.74 |
| 2 |
A' |
3392 |
3227 |
1.01 |
181.14 |
0.25 |
0.40 |
| 3 |
A' |
2850 |
2711 |
151.14 |
114.22 |
0.41 |
0.58 |
| 4 |
A' |
1797 |
1710 |
12.95 |
19.85 |
0.47 |
0.64 |
| 5 |
A' |
1462 |
1391 |
34.33 |
14.64 |
0.75 |
0.86 |
| 6 |
A' |
1368 |
1301 |
7.01 |
10.13 |
0.12 |
0.21 |
| 7 |
A' |
1108 |
1054 |
22.51 |
8.88 |
0.70 |
0.82 |
| 8 |
A" |
1199 |
1141 |
9.07 |
0.87 |
0.75 |
0.86 |
| 9 |
A" |
935 |
889 |
256.42 |
0.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8833.3 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8403.1 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.