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' |
3790 |
3696 |
|
|
|
|
| 2 |
A' |
3264 |
3183 |
|
|
|
|
| 3 |
A' |
3121 |
3044 |
|
|
|
|
| 4 |
A' |
1647 |
1606 |
|
|
|
|
| 5 |
A' |
1435 |
1399 |
|
|
|
|
| 6 |
A' |
1330 |
1297 |
|
|
|
|
| 7 |
A' |
1155 |
1126 |
|
|
|
|
| 8 |
A' |
867 |
846 |
|
|
|
|
| 9 |
A' |
519 |
506 |
|
|
|
|
| 10 |
A" |
940 |
917 |
|
|
|
|
| 11 |
A" |
776 |
757 |
|
|
|
|
| 12 |
A" |
406 |
395 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9624.9 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 9386.2 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.