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 |
A1 |
1158 |
1109 |
332.24 |
|
|
|
2 |
A1 |
683 |
654 |
12.65 |
|
|
|
3 |
A1 |
470 |
450 |
0.00 |
|
|
|
4 |
A1 |
277 |
265 |
0.07 |
|
|
|
5 |
A2 |
336 |
322 |
0.00 |
|
|
|
6 |
B1 |
958 |
917 |
422.92 |
|
|
|
7 |
B1 |
450 |
431 |
0.25 |
|
|
|
8 |
B2 |
1227 |
1175 |
244.64 |
|
|
|
9 |
B2 |
447 |
428 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3002.4 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2874.5 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.