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 |
A1 |
2056 |
1967 |
457.18 |
|
|
|
2 |
A1 |
999 |
956 |
61.72 |
|
|
|
3 |
A1 |
592 |
567 |
6.61 |
|
|
|
4 |
B1 |
801 |
766 |
42.28 |
|
|
|
5 |
B2 |
1336 |
1278 |
439.37 |
|
|
|
6 |
B2 |
637 |
609 |
9.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3210.6 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3071.6 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.