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' |
3409 |
3186 |
0.17 |
|
|
|
| 2 |
A' |
3291 |
3075 |
4.48 |
|
|
|
| 3 |
A' |
1749 |
1634 |
123.27 |
|
|
|
| 4 |
A' |
1453 |
1357 |
4.39 |
|
|
|
| 5 |
A' |
1243 |
1162 |
189.93 |
|
|
|
| 6 |
A' |
980 |
916 |
30.46 |
|
|
|
| 7 |
A' |
720 |
673 |
41.11 |
|
|
|
| 8 |
A' |
439 |
410 |
1.97 |
|
|
|
| 9 |
A' |
380 |
355 |
0.13 |
|
|
|
| 10 |
A" |
839 |
784 |
63.97 |
|
|
|
| 11 |
A" |
743 |
694 |
1.04 |
|
|
|
| 12 |
A" |
532 |
497 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7888.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7371.3 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.