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' |
3128 |
2987 |
15.66 |
|
|
|
| 2 |
A' |
1531 |
1463 |
0.43 |
|
|
|
| 3 |
A' |
1362 |
1300 |
86.86 |
|
|
|
| 4 |
A' |
1129 |
1079 |
192.15 |
|
|
|
| 5 |
A' |
583 |
557 |
38.05 |
|
|
|
| 6 |
A' |
276 |
264 |
0.54 |
|
|
|
| 7 |
A" |
3211 |
3067 |
5.93 |
|
|
|
| 8 |
A" |
1287 |
1229 |
3.51 |
|
|
|
| 9 |
A" |
901 |
861 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6703.8 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6402.8 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.