Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1905 |
1804 |
443.19 |
|
|
|
| 2 |
A' |
1881 |
1782 |
210.31 |
|
|
|
| 3 |
A' |
1444 |
1367 |
180.24 |
|
|
|
| 4 |
A' |
837 |
793 |
30.00 |
|
|
|
| 5 |
A' |
756 |
716 |
23.29 |
|
|
|
| 6 |
A' |
345 |
327 |
22.82 |
|
|
|
| 7 |
A' |
275 |
261 |
2.93 |
|
|
|
| 8 |
A" |
562 |
532 |
12.52 |
|
|
|
| 9 |
A" |
148 |
140 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4076.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3860.9 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.