Vibrational Frequencies calculated at CCD/6-31+G**
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' |
3884 |
3660 |
153.08 |
|
|
|
2 |
A' |
2400 |
2261 |
97.21 |
|
|
|
3 |
A' |
1270 |
1197 |
101.24 |
|
|
|
4 |
A' |
1096 |
1032 |
65.67 |
|
|
|
5 |
A' |
421 |
397 |
15.43 |
|
|
|
6 |
A" |
476 |
448 |
3.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4773.1 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4497.7 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.