Vibrational Frequencies calculated at MP4=FULL/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' |
3848 |
3706 |
|
|
|
|
| 2 |
A' |
3263 |
3142 |
|
|
|
|
| 3 |
A' |
3145 |
3028 |
|
|
|
|
| 4 |
A' |
1674 |
1612 |
|
|
|
|
| 5 |
A' |
1463 |
1409 |
|
|
|
|
| 6 |
A' |
1350 |
1300 |
|
|
|
|
| 7 |
A' |
1185 |
1141 |
|
|
|
|
| 8 |
A' |
918 |
884 |
|
|
|
|
| 9 |
A' |
528 |
508 |
|
|
|
|
| 10 |
A" |
984 |
948 |
|
|
|
|
| 11 |
A" |
801 |
771 |
|
|
|
|
| 12 |
A" |
424 |
409 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9791.3 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9428.0 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.