Vibrational Frequencies calculated at CCD/cc-pVTZ
| 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 |
3236 |
3022 |
6.41 |
|
|
|
| 2 |
A1 |
1830 |
1709 |
277.01 |
|
|
|
| 3 |
A1 |
1441 |
1346 |
3.55 |
|
|
|
| 4 |
A1 |
966 |
902 |
74.48 |
|
|
|
| 5 |
A1 |
566 |
528 |
5.27 |
|
|
|
| 6 |
A2 |
741 |
692 |
0.00 |
|
|
|
| 7 |
B1 |
856 |
799 |
71.48 |
|
|
|
| 8 |
B1 |
649 |
606 |
0.67 |
|
|
|
| 9 |
B2 |
3342 |
3120 |
0.27 |
|
|
|
| 10 |
B2 |
1388 |
1296 |
223.85 |
|
|
|
| 11 |
B2 |
989 |
923 |
15.08 |
|
|
|
| 12 |
B2 |
447 |
417 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8225.4 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7680.1 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.