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' |
3642 |
3642 |
28.21 |
|
|
|
| 2 |
A' |
3505 |
3505 |
0.02 |
|
|
|
| 3 |
A' |
2952 |
2952 |
102.03 |
|
|
|
| 4 |
A' |
1711 |
1711 |
24.14 |
|
|
|
| 5 |
A' |
1448 |
1448 |
19.51 |
|
|
|
| 6 |
A' |
1417 |
1417 |
17.13 |
|
|
|
| 7 |
A' |
1080 |
1080 |
18.06 |
|
|
|
| 8 |
A" |
1165 |
1165 |
11.27 |
|
|
|
| 9 |
A" |
794 |
794 |
160.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8856.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8856.5 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.