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' |
3665 |
3483 |
24.17 |
72.12 |
0.66 |
0.79 |
| 2 |
A' |
3504 |
3329 |
0.71 |
187.34 |
0.25 |
0.40 |
| 3 |
A' |
2991 |
2842 |
120.49 |
148.27 |
0.46 |
0.63 |
| 4 |
A' |
1773 |
1685 |
17.97 |
12.12 |
0.52 |
0.68 |
| 5 |
A' |
1472 |
1399 |
14.18 |
14.41 |
0.36 |
0.53 |
| 6 |
A' |
1443 |
1371 |
18.59 |
5.09 |
0.28 |
0.44 |
| 7 |
A' |
1107 |
1052 |
21.80 |
5.40 |
0.59 |
0.74 |
| 8 |
A" |
1200 |
1140 |
14.61 |
1.03 |
0.75 |
0.86 |
| 9 |
A" |
845 |
803 |
200.32 |
0.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8999.4 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8552.1 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.