Vibrational Frequencies calculated at CID/6-31G
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' |
1898 |
1775 |
349.45 |
|
|
|
2 |
A' |
1112 |
1040 |
384.64 |
|
|
|
3 |
A' |
725 |
678 |
88.75 |
|
|
|
4 |
A' |
479 |
448 |
1.07 |
|
|
|
5 |
A' |
390 |
364 |
2.64 |
|
|
|
6 |
A" |
625 |
584 |
31.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2614.5 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2445.1 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.