Vibrational Frequencies calculated at CISD/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' |
2802 |
2583 |
1.36 |
|
|
|
2 |
A' |
2378 |
2192 |
8.88 |
|
|
|
3 |
A' |
1010 |
931 |
9.93 |
|
|
|
4 |
A' |
714 |
658 |
1.17 |
|
|
|
5 |
A' |
342 |
315 |
4.06 |
|
|
|
6 |
A" |
402 |
370 |
1.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3824.4 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 3525.4 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.