Vibrational Frequencies calculated at MP4=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 |
A' |
3840 |
3706 |
|
|
|
|
2 |
A' |
3427 |
3308 |
|
|
|
|
3 |
A' |
1668 |
1610 |
|
|
|
|
4 |
A' |
1426 |
1376 |
|
|
|
|
5 |
A' |
1184 |
1142 |
|
|
|
|
6 |
A' |
912 |
880 |
|
|
|
|
7 |
A" |
3514 |
3391 |
|
|
|
|
8 |
A" |
1334 |
1288 |
|
|
|
|
9 |
A" |
370 |
357 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8837.5 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 8529.1 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.