Vibrational Frequencies calculated at QCISD/6-311G*
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' |
1208 |
1157 |
249.33 |
|
|
|
2 |
A' |
639 |
611 |
11.49 |
|
|
|
3 |
A' |
469 |
449 |
1.40 |
|
|
|
4 |
A' |
296 |
284 |
0.01 |
|
|
|
5 |
A" |
958 |
917 |
303.18 |
|
|
|
6 |
A" |
393 |
377 |
0.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1981.2 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1896.8 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.