Vibrational Frequencies calculated at MP4=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' |
3414 |
3330 |
|
|
|
|
2 |
A' |
3168 |
3090 |
|
|
|
|
3 |
A' |
3055 |
2979 |
|
|
|
|
4 |
A' |
1644 |
1604 |
|
|
|
|
5 |
A' |
1464 |
1427 |
|
|
|
|
6 |
A' |
1366 |
1332 |
|
|
|
|
7 |
A' |
1061 |
1034 |
|
|
|
|
8 |
A" |
1142 |
1114 |
|
|
|
|
9 |
A" |
1060 |
1033 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8686.7 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 8471.2 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.