Vibrational Frequencies calculated at MP4/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 |
A1 |
3401 |
3289 |
|
|
|
|
| 2 |
A1 |
1738 |
1681 |
|
|
|
|
| 3 |
A1 |
1057 |
1022 |
|
|
|
|
| 4 |
A1 |
844 |
816 |
|
|
|
|
| 5 |
A2 |
513 |
496 |
|
|
|
|
| 6 |
B1 |
464 |
448 |
|
|
|
|
| 7 |
B2 |
3335 |
3225 |
|
|
|
|
| 8 |
B2 |
916 |
886 |
|
|
|
|
| 9 |
B2 |
309i |
299i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5979.8 cm
-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 5781.9 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.