Vibrational Frequencies calculated at QCISD/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 |
660 |
636 |
7.97 |
|
|
|
2 |
A |
517 |
498 |
14.62 |
|
|
|
3 |
A |
268 |
258 |
0.66 |
|
|
|
4 |
A |
98 |
95 |
0.22 |
|
|
|
5 |
B |
539 |
519 |
27.52 |
|
|
|
6 |
B |
355 |
342 |
4.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1218.5 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1174.1 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.