Vibrational Frequencies calculated at QCISD/cc-pV(T+d)Z
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 |
2431 |
2321 |
28.13 |
|
|
|
2 |
A1 |
1033 |
987 |
20.87 |
|
|
|
3 |
E |
2436 |
2326 |
63.83 |
|
|
|
3 |
E |
2436 |
2326 |
63.83 |
|
|
|
4 |
E |
1157 |
1104 |
12.75 |
|
|
|
4 |
E |
1157 |
1104 |
12.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5325.1 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 5083.8 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.