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 |
Ag |
3226 |
3092 |
0.00 |
|
|
|
2 |
Ag |
1628 |
1560 |
0.00 |
|
|
|
3 |
Ag |
1593 |
1527 |
0.00 |
|
|
|
4 |
Au |
1344 |
1289 |
91.17 |
|
|
|
5 |
Bu |
3255 |
3120 |
40.28 |
|
|
|
6 |
Bu |
1351 |
1295 |
77.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6198.5 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5941.3 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.