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' |
3237 |
3237 |
12.18 |
|
|
|
| 2 |
A' |
1538 |
1538 |
7.96 |
|
|
|
| 3 |
A' |
1243 |
1243 |
127.72 |
|
|
|
| 4 |
A' |
655 |
655 |
37.36 |
|
|
|
| 5 |
A" |
3391 |
3391 |
7.54 |
|
|
|
| 6 |
A" |
1225 |
1225 |
9.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5644.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5644.7 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.