Vibrational Frequencies calculated at CCD/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' |
3010 |
2875 |
41.89 |
|
|
|
| 2 |
A' |
1868 |
1784 |
276.51 |
|
|
|
| 3 |
A' |
1404 |
1341 |
12.96 |
|
|
|
| 4 |
A' |
1078 |
1030 |
92.85 |
|
|
|
| 5 |
A' |
545 |
521 |
43.56 |
|
|
|
| 6 |
A" |
1041 |
994 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4473.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4272.3 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.