Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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' |
3833 |
3833 |
90.51 |
|
|
|
2 |
A' |
3268 |
3268 |
3.25 |
|
|
|
3 |
A' |
3135 |
3135 |
4.64 |
|
|
|
4 |
A' |
1700 |
1700 |
4.21 |
|
|
|
5 |
A' |
1467 |
1467 |
10.57 |
|
|
|
6 |
A' |
1354 |
1354 |
89.06 |
|
|
|
7 |
A' |
1193 |
1193 |
7.87 |
|
|
|
8 |
A' |
909 |
909 |
120.65 |
|
|
|
9 |
A' |
536 |
536 |
6.04 |
|
|
|
10 |
A" |
980 |
980 |
38.94 |
|
|
|
11 |
A" |
801 |
801 |
6.25 |
|
|
|
12 |
A" |
420 |
420 |
146.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9798.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9798.0 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.