Vibrational Frequencies calculated at CCD/TZVP
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' |
3906 |
3703 |
36.43 |
|
|
|
2 |
A' |
3504 |
3322 |
1.03 |
|
|
|
3 |
A' |
1692 |
1604 |
18.66 |
|
|
|
4 |
A' |
1432 |
1358 |
30.77 |
|
|
|
5 |
A' |
1179 |
1118 |
131.08 |
|
|
|
6 |
A' |
995 |
944 |
12.02 |
|
|
|
7 |
A" |
3594 |
3407 |
0.16 |
|
|
|
8 |
A" |
1351 |
1281 |
0.08 |
|
|
|
9 |
A" |
442 |
419 |
201.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9047.7 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8577.3 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.