Vibrational Frequencies calculated at CCD/TZVP
| 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 |
3178 |
3013 |
11.43 |
|
|
|
| 2 |
A1 |
1497 |
1420 |
0.60 |
|
|
|
| 3 |
A1 |
736 |
698 |
13.98 |
|
|
|
| 4 |
A1 |
292 |
277 |
0.67 |
|
|
|
| 5 |
A2 |
1211 |
1148 |
0.00 |
|
|
|
| 6 |
B1 |
3259 |
3089 |
0.88 |
|
|
|
| 7 |
B1 |
927 |
879 |
0.81 |
|
|
|
| 8 |
B2 |
1359 |
1289 |
65.09 |
|
|
|
| 9 |
B2 |
805 |
763 |
111.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6632.7 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6287.8 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.