Vibrational Frequencies calculated at CID/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' |
3579 |
3579 |
0.72 |
|
|
|
| 2 |
A' |
3238 |
3238 |
26.37 |
|
|
|
| 3 |
A' |
3140 |
3140 |
33.94 |
|
|
|
| 4 |
A' |
1778 |
1778 |
19.67 |
|
|
|
| 5 |
A' |
1543 |
1543 |
8.05 |
|
|
|
| 6 |
A' |
1421 |
1421 |
40.89 |
|
|
|
| 7 |
A' |
1106 |
1106 |
37.04 |
|
|
|
| 8 |
A" |
1204 |
1204 |
45.59 |
|
|
|
| 9 |
A" |
1144 |
1144 |
15.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9076.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9076.3 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.