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 |
852 |
815 |
11.60 |
|
|
|
2 |
A |
646 |
618 |
10.44 |
|
|
|
3 |
A |
343 |
329 |
0.01 |
|
|
|
4 |
A |
122 |
117 |
0.31 |
|
|
|
5 |
B |
669 |
640 |
19.57 |
|
|
|
6 |
B |
455 |
435 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1543.4 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1476.6 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.