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 |
2682 |
2532 |
39.11 |
|
|
|
2 |
A1 |
2170 |
2049 |
90.41 |
|
|
|
3 |
A1 |
1290 |
1218 |
44.46 |
|
|
|
4 |
A1 |
873 |
824 |
17.41 |
|
|
|
5 |
A2 |
808 |
763 |
0.00 |
|
|
|
6 |
B1 |
2800 |
2644 |
82.05 |
|
|
|
7 |
B1 |
1095 |
1034 |
0.71 |
|
|
|
8 |
B2 |
2036 |
1922 |
3.00 |
|
|
|
9 |
B2 |
787 |
743 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7268.8 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 6863.9 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.