Vibrational Frequencies calculated at CCSD/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 |
1966 |
1862 |
402.43 |
|
|
|
| 2 |
A1 |
1109 |
1050 |
119.20 |
|
|
|
| 3 |
A1 |
879 |
832 |
168.80 |
|
|
|
| 4 |
A1 |
744 |
705 |
78.08 |
|
|
|
| 5 |
B1 |
801 |
759 |
39.08 |
|
|
|
| 6 |
B1 |
297 |
281 |
77.85 |
|
|
|
| 7 |
B2 |
1232 |
1167 |
414.63 |
|
|
|
| 8 |
B2 |
778 |
737 |
56.36 |
|
|
|
| 9 |
B2 |
582 |
552 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4193.5 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 3972.5 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.