Vibrational Frequencies calculated at CCD/aug-cc-pVTZ
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' |
3434 |
3287 |
2.60 |
|
|
|
2 |
A' |
1368 |
1309 |
50.51 |
|
|
|
3 |
A' |
1059 |
1014 |
26.75 |
|
|
|
4 |
A' |
533 |
510 |
2.37 |
|
|
|
5 |
A" |
1516 |
1451 |
19.90 |
|
|
|
6 |
A" |
1007 |
964 |
140.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4458.9 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 4267.1 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.