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' |
3160 |
2996 |
21.36 |
|
|
|
| 2 |
A' |
1606 |
1523 |
1.25 |
|
|
|
| 3 |
A' |
1449 |
1374 |
45.95 |
|
|
|
| 4 |
A' |
1093 |
1037 |
90.72 |
|
|
|
| 5 |
A' |
710 |
673 |
97.65 |
|
|
|
| 6 |
A' |
360 |
341 |
2.11 |
|
|
|
| 7 |
A" |
3233 |
3065 |
15.04 |
|
|
|
| 8 |
A" |
1291 |
1224 |
1.05 |
|
|
|
| 9 |
A" |
1054 |
999 |
0.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6977.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6615.0 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.