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 |
A' |
1165 |
1104 |
135.31 |
|
|
|
2 |
A' |
698 |
662 |
126.75 |
|
|
|
3 |
A' |
503 |
477 |
3.85 |
|
|
|
4 |
A' |
468 |
443 |
39.46 |
|
|
|
5 |
A' |
313 |
296 |
10.43 |
|
|
|
6 |
A' |
221 |
210 |
4.63 |
|
|
|
7 |
A" |
711 |
674 |
621.83 |
|
|
|
8 |
A" |
493 |
467 |
8.90 |
|
|
|
9 |
A" |
407 |
386 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2489.4 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 2358.7 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.