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 |
A |
842 |
804 |
13.50 |
|
|
|
| 2 |
A |
656 |
626 |
9.92 |
|
|
|
| 3 |
A |
338 |
323 |
0.05 |
|
|
|
| 4 |
A |
120 |
114 |
0.36 |
|
|
|
| 5 |
B |
680 |
649 |
19.16 |
|
|
|
| 6 |
B |
448 |
428 |
2.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1542.2 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1471.8 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.