Vibrational Frequencies calculated at MP3=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' |
3648 |
3423 |
18.26 |
|
|
|
| 2 |
A' |
3510 |
3293 |
0.60 |
|
|
|
| 3 |
A' |
2962 |
2780 |
135.71 |
|
|
|
| 4 |
A' |
1760 |
1651 |
22.51 |
|
|
|
| 5 |
A' |
1489 |
1397 |
16.20 |
|
|
|
| 6 |
A' |
1447 |
1357 |
23.66 |
|
|
|
| 7 |
A' |
1099 |
1031 |
19.51 |
|
|
|
| 8 |
A" |
1186 |
1113 |
10.80 |
|
|
|
| 9 |
A" |
819 |
768 |
218.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8959.3 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 8406.5 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.