Vibrational Frequencies calculated at MP4/TZVP
| 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' |
3436 |
3309 |
|
|
|
|
| 2 |
A' |
3178 |
3060 |
|
|
|
|
| 3 |
A' |
3067 |
2953 |
|
|
|
|
| 4 |
A' |
1669 |
1607 |
|
|
|
|
| 5 |
A' |
1498 |
1443 |
|
|
|
|
| 6 |
A' |
1396 |
1345 |
|
|
|
|
| 7 |
A' |
1083 |
1043 |
|
|
|
|
| 8 |
A" |
1165 |
1121 |
|
|
|
|
| 9 |
A" |
1080 |
1039 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8785.8 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8459.9 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.