Vibrational Frequencies calculated at CCD/cc-pVDZ
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' |
1934 |
1850 |
377.82 |
|
|
|
2 |
A' |
1418 |
1357 |
273.23 |
|
|
|
3 |
A' |
859 |
821 |
243.06 |
|
|
|
4 |
A' |
833 |
797 |
1.15 |
|
|
|
5 |
A' |
641 |
614 |
57.51 |
|
|
|
6 |
A' |
473 |
453 |
4.74 |
|
|
|
7 |
A' |
276 |
264 |
0.04 |
|
|
|
8 |
A" |
768 |
734 |
18.53 |
|
|
|
9 |
A" |
118 |
113 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3659.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3501.4 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.