Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
| 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 |
792 |
754 |
50.49 |
|
|
|
| 2 |
A1 |
567 |
540 |
0.01 |
|
|
|
| 3 |
A1 |
428 |
408 |
36.87 |
|
|
|
| 4 |
A1 |
132 |
126 |
0.67 |
|
|
|
| 5 |
A2 |
376 |
358 |
0.00 |
|
|
|
| 6 |
B1 |
836 |
796 |
82.86 |
|
|
|
| 7 |
B1 |
294 |
280 |
17.43 |
|
|
|
| 8 |
B2 |
822 |
783 |
293.49 |
|
|
|
| 9 |
B2 |
425 |
405 |
9.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2336.0 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 2223.9 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.