Vibrational Frequencies calculated at CCSD/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' |
3333 |
3181 |
0.05 |
|
|
|
| 2 |
A' |
3227 |
3080 |
2.40 |
|
|
|
| 3 |
A' |
1745 |
1665 |
133.26 |
|
|
|
| 4 |
A' |
1443 |
1377 |
4.10 |
|
|
|
| 5 |
A' |
1230 |
1174 |
193.58 |
|
|
|
| 6 |
A' |
978 |
933 |
39.63 |
|
|
|
| 7 |
A' |
709 |
677 |
41.86 |
|
|
|
| 8 |
A' |
439 |
419 |
1.75 |
|
|
|
| 9 |
A' |
379 |
361 |
0.15 |
|
|
|
| 10 |
A" |
818 |
780 |
56.90 |
|
|
|
| 11 |
A" |
727 |
694 |
0.23 |
|
|
|
| 12 |
A" |
506 |
483 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7766.9 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7412.7 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.