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 |
3728 |
3587 |
|
|
|
|
| 2 |
A1 |
1881 |
1810 |
|
|
|
|
| 3 |
A1 |
1330 |
1280 |
|
|
|
|
| 4 |
A1 |
987 |
950 |
|
|
|
|
| 5 |
A1 |
545 |
524 |
|
|
|
|
| 6 |
A2 |
539 |
519 |
|
|
|
|
| 7 |
B1 |
785 |
755 |
|
|
|
|
| 8 |
B1 |
619 |
596 |
|
|
|
|
| 9 |
B2 |
3725 |
3584 |
|
|
|
|
| 10 |
B2 |
1517 |
1459 |
|
|
|
|
| 11 |
B2 |
1197 |
1152 |
|
|
|
|
| 12 |
B2 |
598 |
575 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8725.8 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8395.1 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.