Vibrational Frequencies calculated at CCSD=FULL/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 |
A1 |
2236 |
2119 |
7.92 |
|
|
|
2 |
A1 |
789 |
747 |
93.30 |
|
|
|
3 |
E |
2272 |
2153 |
124.67 |
|
|
|
3 |
E |
2272 |
2153 |
124.67 |
|
|
|
4 |
E |
945 |
895 |
75.27 |
|
|
|
4 |
E |
945 |
895 |
75.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4729.5 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 4481.2 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.