Vibrational Frequencies calculated at CCSD/Def2TZVPP
| 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' |
3182 |
3182 |
21.56 |
|
|
|
| 2 |
A' |
1213 |
1213 |
95.98 |
|
|
|
| 3 |
A' |
1051 |
1051 |
9.48 |
|
|
|
| 4 |
A' |
563 |
563 |
5.03 |
|
|
|
| 5 |
A" |
1385 |
1385 |
84.46 |
|
|
|
| 6 |
A" |
1240 |
1240 |
211.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4317.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4317.2 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.