Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-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 |
A |
3803 |
3803 |
79.05 |
|
|
|
2 |
A |
2655 |
2655 |
10.38 |
|
|
|
3 |
A |
1201 |
1201 |
42.14 |
|
|
|
4 |
A |
1023 |
1023 |
1.82 |
|
|
|
5 |
A |
768 |
768 |
59.27 |
|
|
|
6 |
A |
472 |
472 |
74.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4960.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4960.3 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.