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' |
3316 |
3125 |
2.22 |
|
|
|
| 2 |
A' |
3220 |
3034 |
5.61 |
|
|
|
| 3 |
A' |
2450 |
2308 |
123.71 |
|
|
|
| 4 |
A' |
1525 |
1437 |
1.10 |
|
|
|
| 5 |
A' |
1081 |
1019 |
42.35 |
|
|
|
| 6 |
A' |
1019 |
960 |
4.86 |
|
|
|
| 7 |
A' |
784 |
739 |
1.05 |
|
|
|
| 8 |
A" |
934 |
880 |
52.72 |
|
|
|
| 9 |
A" |
867 |
817 |
34.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7597.4 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7159.1 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.