Vibrational Frequencies calculated at CCSD/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
|
A' |
3297 |
3078 |
0.95 |
|
|
|
|
A' |
629 |
587 |
10.09 |
|
|
|
|
A' |
478 |
446 |
18.40 |
|
|
|
|
A' |
186 |
174 |
0.08 |
|
|
|
|
A" |
1232 |
1150 |
66.49 |
|
|
|
|
A" |
773 |
722 |
107.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3296.9 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 3078.7 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.