Vibrational Frequencies calculated at CCSD(T)/cc-pV(T+d)Z
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1133 |
1093 |
|
|
|
|
2 |
A' |
654 |
631 |
|
|
|
|
3 |
A' |
557 |
537 |
|
|
|
|
4 |
A' |
414 |
399 |
|
|
|
|
5 |
A" |
1304 |
1259 |
|
|
|
|
6 |
A" |
367 |
354 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2214.1 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2136.6 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.