Vibrational Frequencies calculated at CCSD(T)=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 |
3214 |
3073 |
|
|
|
|
2 |
A1 |
2202 |
2106 |
|
|
|
|
3 |
A1 |
1428 |
1365 |
|
|
|
|
4 |
A1 |
1155 |
1104 |
|
|
|
|
5 |
B1 |
559 |
535 |
|
|
|
|
6 |
B1 |
445 |
425 |
|
|
|
|
7 |
B2 |
3322 |
3176 |
|
|
|
|
8 |
B2 |
1001 |
957 |
|
|
|
|
9 |
B2 |
442 |
422 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6883.7 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 6580.8 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.