Vibrational Frequencies calculated at QCISD/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 |
A1 |
2429 |
2321 |
29.08 |
|
|
|
2 |
A1 |
1030 |
984 |
20.10 |
|
|
|
3 |
E |
2436 |
2327 |
65.46 |
|
|
|
3 |
E |
2436 |
2327 |
65.46 |
|
|
|
4 |
E |
1153 |
1102 |
12.42 |
|
|
|
4 |
E |
1153 |
1102 |
12.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5318.2 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 5081.5 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.