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 |
1921 |
1841 |
371.35 |
|
|
|
| 2 |
A1 |
1098 |
1052 |
112.36 |
|
|
|
| 3 |
A1 |
848 |
813 |
140.37 |
|
|
|
| 4 |
A1 |
725 |
695 |
82.14 |
|
|
|
| 5 |
B1 |
777 |
745 |
31.21 |
|
|
|
| 6 |
B1 |
295 |
283 |
73.64 |
|
|
|
| 7 |
B2 |
1208 |
1157 |
369.80 |
|
|
|
| 8 |
B2 |
706 |
676 |
83.40 |
|
|
|
| 9 |
B2 |
567 |
543 |
2.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4071.5 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 3902.5 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.