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' |
3192 |
3023 |
18.92 |
|
|
|
| 2 |
A' |
1378 |
1305 |
87.93 |
|
|
|
| 3 |
A' |
1192 |
1129 |
205.10 |
|
|
|
| 4 |
A' |
838 |
794 |
132.22 |
|
|
|
| 5 |
A' |
618 |
585 |
7.47 |
|
|
|
| 6 |
A' |
425 |
402 |
0.27 |
|
|
|
| 7 |
A" |
1446 |
1370 |
31.75 |
|
|
|
| 8 |
A" |
1243 |
1178 |
179.24 |
|
|
|
| 9 |
A" |
375 |
355 |
0.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5353.5 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5070.8 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.