Vibrational Frequencies calculated at CCSD(T)/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 |
| 1 |
A1' |
2628 |
2522 |
|
|
|
|
| 2 |
A2" |
1189 |
1141 |
|
|
|
|
| 3 |
E' |
2763 |
2651 |
|
|
|
|
| 3 |
E' |
2763 |
2651 |
|
|
|
|
| 4 |
E' |
1250 |
1199 |
|
|
|
|
| 4 |
E' |
1250 |
1199 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5920.7 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5681.5 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.