Vibrational Frequencies calculated at CCSD(T)/6-31G*
| 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' |
3289 |
3165 |
|
|
|
|
| 2 |
A' |
3176 |
3055 |
|
|
|
|
| 3 |
A' |
2993 |
2880 |
|
|
|
|
| 4 |
A' |
1579 |
1519 |
|
|
|
|
| 5 |
A' |
1499 |
1443 |
|
|
|
|
| 6 |
A' |
1424 |
1370 |
|
|
|
|
| 7 |
A' |
1171 |
1127 |
|
|
|
|
| 8 |
A' |
987 |
949 |
|
|
|
|
| 9 |
A' |
505 |
485 |
|
|
|
|
| 10 |
A" |
961 |
925 |
|
|
|
|
| 11 |
A" |
704 |
678 |
|
|
|
|
| 12 |
A" |
440 |
423 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9363.7 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 9008.9 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.