Vibrational Frequencies calculated at MP2=FULL/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 |
3766 |
3578 |
73.05 |
|
|
|
| 2 |
A |
3536 |
3360 |
41.09 |
|
|
|
| 3 |
A |
1669 |
1585 |
79.85 |
|
|
|
| 4 |
A |
1465 |
1392 |
75.40 |
|
|
|
| 5 |
A |
1238 |
1176 |
91.59 |
|
|
|
| 6 |
A |
1053 |
1001 |
78.20 |
|
|
|
| 7 |
A |
686 |
652 |
20.03 |
|
|
|
| 8 |
A |
602 |
572 |
1.23 |
|
|
|
| 9 |
A |
450 |
427 |
388.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7232.2 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6871.3 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.