Vibrational Frequencies calculated at QCISD/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' |
1111 |
1065 |
97.19 |
|
|
|
2 |
A' |
683 |
655 |
100.20 |
|
|
|
3 |
A' |
511 |
490 |
3.78 |
|
|
|
4 |
A' |
450 |
432 |
34.42 |
|
|
|
5 |
A' |
305 |
293 |
10.29 |
|
|
|
6 |
A' |
209 |
201 |
2.64 |
|
|
|
7 |
A" |
748 |
718 |
511.21 |
|
|
|
8 |
A" |
479 |
459 |
0.24 |
|
|
|
9 |
A" |
387 |
371 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2441.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2342.2 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.