Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
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 |
1648 |
1558 |
14.47 |
|
|
|
2 |
A1 |
1015 |
960 |
66.17 |
|
|
|
3 |
A1 |
371 |
351 |
0.70 |
|
|
|
4 |
A2 |
574 |
542 |
0.00 |
|
|
|
5 |
B2 |
1045 |
988 |
76.21 |
|
|
|
6 |
B2 |
813 |
769 |
50.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2732.9 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2584.0 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.