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 |
A1 |
3154 |
3013 |
0.78 |
|
|
|
| 2 |
A1 |
2258 |
2156 |
31.67 |
|
|
|
| 3 |
A1 |
1444 |
1379 |
6.92 |
|
|
|
| 4 |
A1 |
998 |
954 |
12.91 |
|
|
|
| 5 |
A1 |
941 |
899 |
39.67 |
|
|
|
| 6 |
A2 |
738 |
705 |
0.00 |
|
|
|
| 7 |
B1 |
790 |
755 |
55.80 |
|
|
|
| 8 |
B1 |
437 |
417 |
27.93 |
|
|
|
| 9 |
B2 |
3245 |
3099 |
1.15 |
|
|
|
| 10 |
B2 |
2276 |
2174 |
87.77 |
|
|
|
| 11 |
B2 |
856 |
817 |
77.69 |
|
|
|
| 12 |
B2 |
491 |
469 |
7.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8813.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8418.1 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.