Vibrational Frequencies calculated at CCSD/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3834 |
3834 |
96.10 |
|
|
|
2 |
A' |
1836 |
1836 |
405.86 |
|
|
|
3 |
A' |
1421 |
1421 |
306.76 |
|
|
|
4 |
A' |
1384 |
1384 |
76.70 |
|
|
|
5 |
A' |
973 |
973 |
151.05 |
|
|
|
6 |
A' |
700 |
700 |
0.43 |
|
|
|
7 |
A' |
612 |
612 |
10.53 |
|
|
|
8 |
A" |
793 |
793 |
14.32 |
|
|
|
9 |
A" |
458 |
458 |
136.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6005.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6005.4 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.