Vibrational Frequencies calculated at MP3=FULL/aug-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 |
A' |
3654 |
3654 |
29.78 |
|
|
|
2 |
A' |
3515 |
3515 |
0.05 |
|
|
|
3 |
A' |
2961 |
2961 |
109.63 |
|
|
|
4 |
A' |
1718 |
1718 |
30.33 |
|
|
|
5 |
A' |
1454 |
1454 |
22.87 |
|
|
|
6 |
A' |
1411 |
1411 |
17.16 |
|
|
|
7 |
A' |
1083 |
1083 |
17.10 |
|
|
|
8 |
A" |
1160 |
1160 |
11.11 |
|
|
|
9 |
A" |
810 |
810 |
157.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8882.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8882.4 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.