Vibrational Frequencies calculated at QCISD/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1' |
669 |
639 |
0.00 |
|
|
|
| 2 |
A2" |
210 |
201 |
74.47 |
|
|
|
| 3 |
E' |
755 |
722 |
109.17 |
|
|
|
| 3 |
E' |
755 |
722 |
109.17 |
|
|
|
| 4 |
E' |
192 |
184 |
36.37 |
|
|
|
| 4 |
E' |
192 |
184 |
36.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1387.2 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 1325.2 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.