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 |
1841 |
1744 |
509.45 |
|
|
|
2 |
A1 |
944 |
894 |
109.98 |
|
|
|
3 |
A1 |
828 |
785 |
9.02 |
|
|
|
4 |
A1 |
531 |
503 |
113.44 |
|
|
|
5 |
B1 |
821 |
778 |
25.52 |
|
|
|
6 |
B1 |
155 |
147 |
54.79 |
|
|
|
7 |
B2 |
1059 |
1003 |
518.69 |
|
|
|
8 |
B2 |
695 |
659 |
0.01 |
|
|
|
9 |
B2 |
495 |
469 |
9.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3684.6 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 3491.1 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.