Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVTZ
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' |
3824 |
3824 |
66.93 |
|
|
|
2 |
A' |
1645 |
1645 |
88.85 |
|
|
|
3 |
A' |
947 |
947 |
103.65 |
|
|
|
4 |
A' |
793 |
793 |
106.66 |
|
|
|
5 |
A" |
3908 |
3908 |
186.12 |
|
|
|
6 |
A" |
966 |
966 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6040.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6040.9 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.