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' |
3183 |
3183 |
2.53 |
|
|
|
| 2 |
A' |
3116 |
3116 |
9.25 |
|
|
|
| 3 |
A' |
1980 |
1980 |
270.29 |
|
|
|
| 4 |
A' |
1533 |
1533 |
1.67 |
|
|
|
| 5 |
A' |
1230 |
1230 |
13.77 |
|
|
|
| 6 |
A' |
923 |
923 |
427.25 |
|
|
|
| 7 |
A' |
765 |
765 |
75.81 |
|
|
|
| 8 |
A' |
482 |
482 |
35.16 |
|
|
|
| 9 |
A" |
3294 |
3294 |
1.27 |
|
|
|
| 10 |
A" |
1168 |
1168 |
8.56 |
|
|
|
| 11 |
A" |
976 |
976 |
9.89 |
|
|
|
| 12 |
A" |
338 |
338 |
3.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9494.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9494.2 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.