Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
| 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 |
1590 |
1520 |
0.00 |
|
|
|
| 2 |
A1 |
742 |
709 |
0.00 |
|
|
|
| 3 |
A1 |
396 |
378 |
0.00 |
|
|
|
| 4 |
B1 |
156 |
149 |
0.00 |
|
|
|
| 5 |
B2 |
2135 |
2041 |
1027.36 |
|
|
|
| 6 |
B2 |
1056 |
1010 |
550.19 |
|
|
|
| 7 |
B2 |
589 |
563 |
20.26 |
|
|
|
| 8 |
E |
1260 |
1204 |
277.68 |
|
|
|
| 8 |
E |
1260 |
1204 |
277.68 |
|
|
|
| 9 |
E |
647 |
618 |
21.30 |
|
|
|
| 9 |
E |
647 |
618 |
21.30 |
|
|
|
| 10 |
E |
558 |
534 |
1.47 |
|
|
|
| 10 |
E |
558 |
534 |
1.47 |
|
|
|
| 11 |
E |
86 |
82 |
0.03 |
|
|
|
| 11 |
E |
86 |
82 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5882.9 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5622.9 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.