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 |
A1 |
1768 |
1701 |
|
|
|
|
| 2 |
A1 |
1001 |
963 |
|
|
|
|
| 3 |
A1 |
419 |
403 |
|
|
|
|
| 4 |
A1 |
243 |
234 |
|
|
|
|
| 5 |
A2 |
225 |
216 |
|
|
|
|
| 6 |
B1 |
131 |
126 |
|
|
|
|
| 7 |
B2 |
1714 |
1649 |
|
|
|
|
| 8 |
B2 |
705 |
678 |
|
|
|
|
| 9 |
B2 |
470 |
452 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3337.5 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3211.0 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.