Vibrational Frequencies calculated at QCISD(T)/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' |
3605 |
3605 |
|
|
|
|
| 2 |
A' |
3456 |
3456 |
|
|
|
|
| 3 |
A' |
2920 |
2920 |
|
|
|
|
| 4 |
A' |
1687 |
1687 |
|
|
|
|
| 5 |
A' |
1422 |
1422 |
|
|
|
|
| 6 |
A' |
1397 |
1397 |
|
|
|
|
| 7 |
A' |
1064 |
1064 |
|
|
|
|
| 8 |
A" |
1153 |
1153 |
|
|
|
|
| 9 |
A" |
784 |
784 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8743.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8743.7 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.