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 |
3402 |
3289 |
|
|
|
|
2 |
A1 |
1611 |
1558 |
|
|
|
|
3 |
A1 |
1425 |
1378 |
|
|
|
|
4 |
B1 |
690 |
667 |
|
|
|
|
5 |
B2 |
3490 |
3375 |
|
|
|
|
6 |
B2 |
1005 |
971 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5811.3 cm
-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 5618.9 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.