Vibrational Frequencies calculated at CCD/6-31G*
| 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 |
3219 |
3047 |
1.13 |
|
|
|
| 2 |
A1 |
1720 |
1628 |
48.84 |
|
|
|
| 3 |
A1 |
1449 |
1372 |
0.04 |
|
|
|
| 4 |
A1 |
625 |
592 |
13.25 |
|
|
|
| 5 |
A1 |
311 |
294 |
0.16 |
|
|
|
| 6 |
A2 |
711 |
673 |
0.00 |
|
|
|
| 7 |
B1 |
907 |
859 |
51.47 |
|
|
|
| 8 |
B1 |
474 |
449 |
2.74 |
|
|
|
| 9 |
B2 |
3315 |
3138 |
0.05 |
|
|
|
| 10 |
B2 |
1151 |
1090 |
97.56 |
|
|
|
| 11 |
B2 |
838 |
793 |
62.81 |
|
|
|
| 12 |
B2 |
386 |
366 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7552.6 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7148.5 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.