Vibrational Frequencies calculated at CCSD(T)/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' |
987 |
966 |
|
|
|
|
| 2 |
A2" |
462 |
452 |
|
|
|
|
| 3 |
E' |
1317 |
1290 |
|
|
|
|
| 3 |
E' |
1317 |
1289 |
|
|
|
|
| 4 |
E' |
487 |
477 |
|
|
|
|
| 4 |
E' |
486 |
475 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2527.7 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 2474.1 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.