Vibrational Frequencies calculated at CCD/3-21G*
| 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 |
3587 |
3431 |
0.49 |
|
|
|
| 2 |
A1 |
1830 |
1750 |
329.91 |
|
|
|
| 3 |
A1 |
1324 |
1267 |
48.39 |
|
|
|
| 4 |
A1 |
939 |
898 |
16.86 |
|
|
|
| 5 |
A1 |
534 |
511 |
6.66 |
|
|
|
| 6 |
A2 |
496 |
474 |
0.00 |
|
|
|
| 7 |
B1 |
756 |
723 |
83.27 |
|
|
|
| 8 |
B1 |
583 |
558 |
307.85 |
|
|
|
| 9 |
B2 |
3586 |
3430 |
69.99 |
|
|
|
| 10 |
B2 |
1539 |
1472 |
78.91 |
|
|
|
| 11 |
B2 |
1101 |
1053 |
489.92 |
|
|
|
| 12 |
B2 |
601 |
575 |
61.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8437.6 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8070.6 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.