Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3205 |
3014 |
9.13 |
|
|
|
2 |
A1 |
2852 |
2682 |
18.73 |
|
|
|
3 |
A1 |
1507 |
1417 |
37.98 |
|
|
|
4 |
A1 |
1275 |
1199 |
4.09 |
|
|
|
5 |
B1 |
736 |
692 |
70.72 |
|
|
|
6 |
B1 |
602 |
566 |
2.04 |
|
|
|
7 |
B2 |
3290 |
3093 |
1.40 |
|
|
|
8 |
B2 |
924 |
869 |
41.15 |
|
|
|
9 |
B2 |
412 |
387 |
1.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7400.8 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 6959.0 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.