Vibrational Frequencies calculated at MP2=FULL/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' |
3228 |
3060 |
0.34 |
|
|
|
| 2 |
A' |
3213 |
3045 |
5.66 |
|
|
|
| 3 |
A' |
2070 |
1962 |
294.51 |
|
|
|
| 4 |
A' |
1528 |
1449 |
6.55 |
|
|
|
| 5 |
A' |
1156 |
1096 |
8.72 |
|
|
|
| 6 |
A' |
774 |
734 |
568.09 |
|
|
|
| 7 |
A' |
572 |
543 |
176.70 |
|
|
|
| 8 |
A' |
486 |
461 |
20.80 |
|
|
|
| 9 |
A" |
3329 |
3156 |
4.02 |
|
|
|
| 10 |
A" |
1187 |
1126 |
2.86 |
|
|
|
| 11 |
A" |
973 |
922 |
11.89 |
|
|
|
| 12 |
A" |
383 |
363 |
5.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9449.0 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8957.7 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.