Vibrational Frequencies calculated at CCSD/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 |
A1 |
2427 |
2291 |
89.78 |
|
|
|
2 |
A1 |
870 |
822 |
81.15 |
|
|
|
3 |
A1 |
427 |
403 |
78.71 |
|
|
|
4 |
E |
1041 |
983 |
271.03 |
|
|
|
4 |
E |
1041 |
983 |
271.03 |
|
|
|
5 |
E |
875 |
826 |
24.74 |
|
|
|
5 |
E |
875 |
826 |
24.74 |
|
|
|
6 |
E |
305 |
288 |
14.26 |
|
|
|
6 |
E |
305 |
288 |
14.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4082.7 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3855.3 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.