Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ
| 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 |
1969 |
1969 |
402.89 |
|
|
|
| 2 |
A1 |
1109 |
1109 |
119.02 |
|
|
|
| 3 |
A1 |
880 |
880 |
169.19 |
|
|
|
| 4 |
A1 |
744 |
744 |
78.06 |
|
|
|
| 5 |
B1 |
803 |
803 |
39.15 |
|
|
|
| 6 |
B1 |
297 |
297 |
77.78 |
|
|
|
| 7 |
B2 |
1233 |
1233 |
415.26 |
|
|
|
| 8 |
B2 |
779 |
779 |
56.17 |
|
|
|
| 9 |
B2 |
584 |
584 |
1.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4198.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4198.5 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.