Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
3269 |
3096 |
12.36 |
|
|
|
| 2 |
A' |
1645 |
1558 |
9.89 |
|
|
|
| 3 |
A' |
1315 |
1246 |
9.28 |
|
|
|
| 4 |
A' |
983 |
931 |
108.18 |
|
|
|
| 5 |
A' |
886 |
839 |
99.43 |
|
|
|
| 6 |
A' |
651 |
617 |
10.32 |
|
|
|
| 7 |
A' |
400 |
379 |
0.16 |
|
|
|
| 8 |
A' |
291 |
275 |
0.32 |
|
|
|
| 9 |
A' |
180 |
170 |
0.75 |
|
|
|
| 10 |
A" |
791 |
749 |
35.91 |
|
|
|
| 11 |
A" |
469 |
444 |
5.46 |
|
|
|
| 12 |
A" |
208 |
197 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5543.3 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5250.1 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.