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 |
3127 |
2953 |
71.05 |
|
|
|
2 |
A1 |
1783 |
1683 |
1.35 |
|
|
|
3 |
A1 |
1636 |
1545 |
14.24 |
|
|
|
4 |
B1 |
999 |
943 |
135.84 |
|
|
|
5 |
B2 |
3121 |
2947 |
113.01 |
|
|
|
6 |
B2 |
1352 |
1277 |
7.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6008.7 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 5674.1 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.