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' |
3433 |
3208 |
0.84 |
|
|
|
2 |
A' |
3253 |
3040 |
14.53 |
|
|
|
3 |
A' |
1507 |
1408 |
0.80 |
|
|
|
4 |
A' |
1313 |
1227 |
43.07 |
|
|
|
5 |
A' |
1199 |
1120 |
300.87 |
|
|
|
6 |
A' |
1107 |
1034 |
556.88 |
|
|
|
7 |
A' |
560 |
523 |
7.43 |
|
|
|
8 |
A" |
788 |
736 |
28.38 |
|
|
|
9 |
A" |
667 |
624 |
37.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6913.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6459.8 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.