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' |
3917 |
3710 |
39.95 |
|
|
|
2 |
A' |
3511 |
3325 |
0.77 |
|
|
|
3 |
A' |
1714 |
1623 |
16.53 |
|
|
|
4 |
A' |
1462 |
1384 |
27.49 |
|
|
|
5 |
A' |
1202 |
1139 |
142.49 |
|
|
|
6 |
A' |
1004 |
951 |
9.90 |
|
|
|
7 |
A" |
3598 |
3408 |
0.28 |
|
|
|
8 |
A" |
1374 |
1301 |
0.04 |
|
|
|
9 |
A" |
404 |
383 |
170.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9092.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 8612.0 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.