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' |
3831 |
3698 |
|
|
|
|
| 2 |
A' |
3276 |
3162 |
|
|
|
|
| 3 |
A' |
3134 |
3024 |
|
|
|
|
| 4 |
A' |
1665 |
1607 |
|
|
|
|
| 5 |
A' |
1447 |
1396 |
|
|
|
|
| 6 |
A' |
1347 |
1300 |
|
|
|
|
| 7 |
A' |
1172 |
1132 |
|
|
|
|
| 8 |
A' |
917 |
885 |
|
|
|
|
| 9 |
A' |
524 |
506 |
|
|
|
|
| 10 |
A" |
936 |
904 |
|
|
|
|
| 11 |
A" |
791 |
764 |
|
|
|
|
| 12 |
A" |
416 |
401 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9728.5 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 9389.0 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.