Vibrational Frequencies calculated at CISD/cc-pV(T+d)Z
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' |
1461 |
1461 |
202.80 |
|
|
|
2 |
A' |
906 |
906 |
209.83 |
|
|
|
3 |
A' |
587 |
587 |
32.67 |
|
|
|
4 |
A' |
418 |
418 |
6.26 |
|
|
|
5 |
A" |
840 |
840 |
234.84 |
|
|
|
6 |
A" |
430 |
430 |
7.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2321.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2321.0 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.