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 |
A1 |
3179 |
3061 |
|
|
|
|
| 2 |
A1 |
2206 |
2123 |
|
|
|
|
| 3 |
A1 |
1425 |
1372 |
|
|
|
|
| 4 |
A1 |
1152 |
1109 |
|
|
|
|
| 5 |
B1 |
582 |
560 |
|
|
|
|
| 6 |
B1 |
501 |
482 |
|
|
|
|
| 7 |
B2 |
3283 |
3160 |
|
|
|
|
| 8 |
B2 |
1015 |
977 |
|
|
|
|
| 9 |
B2 |
444 |
428 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6893.5 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6635.7 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.