Vibrational Frequencies calculated at MP3=FULL/TZVP
| 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' |
3672 |
3428 |
24.47 |
|
|
|
| 2 |
A' |
3536 |
3302 |
0.01 |
|
|
|
| 3 |
A' |
2992 |
2793 |
117.27 |
|
|
|
| 4 |
A' |
1740 |
1625 |
24.74 |
|
|
|
| 5 |
A' |
1477 |
1379 |
20.08 |
|
|
|
| 6 |
A' |
1451 |
1355 |
26.30 |
|
|
|
| 7 |
A' |
1101 |
1028 |
15.68 |
|
|
|
| 8 |
A" |
1188 |
1109 |
9.09 |
|
|
|
| 9 |
A" |
828 |
773 |
184.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8992.5 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 8396.3 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.