Vibrational Frequencies calculated at MP2/6-31G
| 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' |
3643 |
3485 |
20.73 |
82.50 |
0.60 |
0.75 |
| 2 |
A' |
3468 |
3318 |
1.24 |
207.05 |
0.25 |
0.40 |
| 3 |
A' |
2885 |
2760 |
166.83 |
132.97 |
0.42 |
0.59 |
| 4 |
A' |
1801 |
1723 |
15.90 |
19.75 |
0.44 |
0.61 |
| 5 |
A' |
1459 |
1396 |
37.39 |
13.97 |
0.75 |
0.86 |
| 6 |
A' |
1393 |
1332 |
16.37 |
10.79 |
0.12 |
0.22 |
| 7 |
A' |
1106 |
1058 |
23.18 |
9.05 |
0.68 |
0.81 |
| 8 |
A" |
1181 |
1130 |
13.36 |
1.21 |
0.75 |
0.86 |
| 9 |
A" |
955 |
914 |
294.92 |
0.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8944.7 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 8558.3 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.