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' |
3298 |
3298 |
3.91 |
|
|
|
| 2 |
A' |
3239 |
3239 |
8.89 |
|
|
|
| 3 |
A' |
3195 |
3195 |
0.60 |
|
|
|
| 4 |
A' |
1732 |
1732 |
89.94 |
|
|
|
| 5 |
A' |
1436 |
1436 |
5.92 |
|
|
|
| 6 |
A' |
1346 |
1346 |
2.01 |
|
|
|
| 7 |
A' |
1194 |
1194 |
92.47 |
|
|
|
| 8 |
A' |
954 |
954 |
34.78 |
|
|
|
| 9 |
A' |
485 |
485 |
4.82 |
|
|
|
| 10 |
A" |
971 |
971 |
36.13 |
|
|
|
| 11 |
A" |
870 |
870 |
42.86 |
|
|
|
| 12 |
A" |
732 |
732 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9726.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9726.1 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.