Vibrational Frequencies calculated at QCISD/cc-pV(D+d)Z
| 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' |
774 |
774 |
303.81 |
|
|
|
| 2 |
A' |
724 |
724 |
48.29 |
|
|
|
| 3 |
A' |
401 |
401 |
9.24 |
|
|
|
| 4 |
A' |
326 |
326 |
11.83 |
|
|
|
| 5 |
A" |
718 |
718 |
141.21 |
|
|
|
| 6 |
A" |
263 |
263 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1602.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1602.8 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.