Vibrational Frequencies calculated at CCSD/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 |
1954 |
1865 |
446.71 |
|
|
|
2 |
A1 |
1111 |
1060 |
128.48 |
|
|
|
3 |
A1 |
895 |
854 |
193.25 |
|
|
|
4 |
A1 |
775 |
740 |
79.95 |
|
|
|
5 |
B1 |
807 |
770 |
41.48 |
|
|
|
6 |
B1 |
302 |
288 |
81.90 |
|
|
|
7 |
B2 |
1214 |
1159 |
487.94 |
|
|
|
8 |
B2 |
783 |
747 |
42.90 |
|
|
|
9 |
B2 |
589 |
563 |
2.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4215.1 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 4022.9 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.