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' |
3436 |
3257 |
0.20 |
|
|
|
2 |
A' |
1362 |
1291 |
42.37 |
|
|
|
3 |
A' |
1051 |
996 |
34.57 |
|
|
|
4 |
A' |
530 |
502 |
3.38 |
|
|
|
5 |
A" |
1492 |
1415 |
9.92 |
|
|
|
6 |
A" |
1003 |
951 |
140.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4436.3 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4205.6 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.