Vibrational Frequencies calculated at CCSD/cc-pVDZ
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' |
1152 |
1091 |
117.13 |
|
|
|
2 |
A' |
691 |
655 |
107.20 |
|
|
|
3 |
A' |
515 |
488 |
3.99 |
|
|
|
4 |
A' |
460 |
436 |
36.06 |
|
|
|
5 |
A' |
311 |
295 |
9.71 |
|
|
|
6 |
A' |
213 |
202 |
2.64 |
|
|
|
7 |
A" |
758 |
718 |
524.63 |
|
|
|
8 |
A" |
489 |
463 |
0.31 |
|
|
|
9 |
A" |
394 |
374 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2491.4 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2360.1 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.