Vibrational Frequencies calculated at MP3=FULL/daug-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' |
3565 |
3565 |
7.14 |
|
|
|
2 |
A' |
1624 |
1624 |
21.12 |
|
|
|
3 |
A' |
1090 |
1090 |
61.40 |
|
|
|
4 |
A' |
734 |
734 |
2.67 |
|
|
|
5 |
A" |
3633 |
3633 |
20.22 |
|
|
|
6 |
A" |
1218 |
1218 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5931.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5931.3 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.