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 |
3200 |
2985 |
67.92 |
|
|
|
2 |
A1 |
1793 |
1673 |
1.45 |
|
|
|
3 |
A1 |
1634 |
1524 |
12.00 |
|
|
|
4 |
B1 |
1009 |
941 |
127.82 |
|
|
|
5 |
B2 |
3211 |
2994 |
106.43 |
|
|
|
6 |
B2 |
1357 |
1266 |
6.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6102.4 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5691.1 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.