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' |
3227 |
3040 |
7.59 |
|
|
|
| 2 |
A' |
3124 |
2943 |
10.98 |
|
|
|
| 3 |
A' |
2491 |
2347 |
82.37 |
|
|
|
| 4 |
A' |
1540 |
1451 |
6.21 |
|
|
|
| 5 |
A' |
1413 |
1331 |
0.76 |
|
|
|
| 6 |
A' |
1161 |
1094 |
21.17 |
|
|
|
| 7 |
A' |
1046 |
985 |
52.34 |
|
|
|
| 8 |
A' |
774 |
729 |
0.95 |
|
|
|
| 9 |
A' |
717 |
676 |
7.48 |
|
|
|
| 10 |
A" |
3219 |
3033 |
6.35 |
|
|
|
| 11 |
A" |
2502 |
2357 |
114.50 |
|
|
|
| 12 |
A" |
1545 |
1456 |
7.99 |
|
|
|
| 13 |
A" |
1081 |
1018 |
22.89 |
|
|
|
| 14 |
A" |
718 |
677 |
1.77 |
|
|
|
| 15 |
A" |
249 |
235 |
2.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12402.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 11686.0 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.