Vibrational Frequencies calculated at CCSD(T)/6-311G*
| 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' |
3821 |
3678 |
|
|
|
|
| 2 |
A' |
3240 |
3119 |
|
|
|
|
| 3 |
A' |
3106 |
2990 |
|
|
|
|
| 4 |
A' |
1687 |
1624 |
|
|
|
|
| 5 |
A' |
1472 |
1417 |
|
|
|
|
| 6 |
A' |
1374 |
1323 |
|
|
|
|
| 7 |
A' |
1197 |
1152 |
|
|
|
|
| 8 |
A' |
935 |
900 |
|
|
|
|
| 9 |
A' |
536 |
516 |
|
|
|
|
| 10 |
A" |
935 |
900 |
|
|
|
|
| 11 |
A" |
787 |
758 |
|
|
|
|
| 12 |
A" |
420 |
405 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9754.4 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9389.6 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.