Vibrational Frequencies calculated at B2PLYP=FULL/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' |
1925 |
1845 |
0.00 |
|
|
|
2 |
A2" |
722 |
692 |
340.49 |
|
|
|
3 |
E' |
1934 |
1853 |
238.18 |
|
|
|
3 |
E' |
1934 |
1853 |
238.20 |
|
|
|
4 |
E' |
803 |
769 |
213.59 |
|
|
|
4 |
E' |
803 |
769 |
213.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4059.8 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 3891.3 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.