Vibrational Frequencies calculated at CCD/3-21G
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' |
3490 |
3393 |
2.48 |
|
|
|
2 |
A' |
3296 |
3205 |
3.37 |
|
|
|
3 |
A' |
1721 |
1674 |
17.12 |
|
|
|
4 |
A' |
1413 |
1374 |
19.35 |
|
|
|
5 |
A' |
1153 |
1121 |
146.97 |
|
|
|
6 |
A' |
916 |
890 |
6.38 |
|
|
|
7 |
A" |
3388 |
3294 |
11.05 |
|
|
|
8 |
A" |
1275 |
1239 |
0.04 |
|
|
|
9 |
A" |
391 |
380 |
229.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8520.9 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 8284.9 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.