Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
3459 |
3318 |
3.66 |
|
|
|
2 |
A1 |
1338 |
1283 |
40.15 |
|
|
|
3 |
A1 |
624 |
599 |
2.93 |
|
|
|
4 |
E |
3554 |
3409 |
74.52 |
|
|
|
4 |
E |
3554 |
3409 |
74.52 |
|
|
|
5 |
E |
1664 |
1596 |
31.32 |
|
|
|
5 |
E |
1664 |
1596 |
31.28 |
|
|
|
6 |
E |
853 |
818 |
12.76 |
|
|
|
6 |
E |
853 |
818 |
12.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8780.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8424.1 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.