Vibrational Frequencies calculated at CCSD/cc-pV(D+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' |
1114 |
1114 |
90.08 |
|
|
|
2 |
A' |
665 |
665 |
165.86 |
|
|
|
3 |
A' |
556 |
556 |
51.01 |
|
|
|
4 |
A' |
407 |
407 |
1.15 |
|
|
|
5 |
A" |
1289 |
1289 |
228.64 |
|
|
|
6 |
A" |
355 |
355 |
12.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2193.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2193.1 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.