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' |
3297 |
3297 |
7.03 |
|
|
|
| 2 |
A' |
1873 |
1873 |
70.01 |
|
|
|
| 3 |
A' |
1412 |
1412 |
139.17 |
|
|
|
| 4 |
A' |
1313 |
1313 |
182.59 |
|
|
|
| 5 |
A' |
1205 |
1205 |
140.00 |
|
|
|
| 6 |
A' |
954 |
954 |
63.33 |
|
|
|
| 7 |
A' |
634 |
634 |
3.57 |
|
|
|
| 8 |
A' |
493 |
493 |
2.59 |
|
|
|
| 9 |
A' |
235 |
235 |
5.27 |
|
|
|
| 10 |
A" |
799 |
799 |
29.96 |
|
|
|
| 11 |
A" |
583 |
583 |
1.11 |
|
|
|
| 12 |
A" |
316 |
316 |
5.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6556.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6556.7 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.