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 |
A' |
1858 |
1760 |
361.30 |
|
|
|
2 |
A' |
1393 |
1319 |
270.60 |
|
|
|
3 |
A' |
849 |
804 |
220.67 |
|
|
|
4 |
A' |
817 |
774 |
0.07 |
|
|
|
5 |
A' |
626 |
593 |
46.14 |
|
|
|
6 |
A' |
463 |
439 |
3.27 |
|
|
|
7 |
A' |
270 |
256 |
0.03 |
|
|
|
8 |
A" |
756 |
716 |
17.47 |
|
|
|
9 |
A" |
119 |
113 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3575.2 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 3386.8 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.