Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
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 |
3081 |
3081 |
109.04 |
396.71 |
0.12 |
0.21 |
2 |
A1 |
1740 |
1740 |
1.97 |
32.14 |
0.21 |
0.34 |
3 |
A1 |
1606 |
1606 |
33.49 |
16.07 |
0.46 |
0.63 |
4 |
B1 |
1017 |
1017 |
105.58 |
2.57 |
0.75 |
0.86 |
5 |
B2 |
3071 |
3071 |
106.26 |
466.08 |
0.75 |
0.86 |
6 |
B2 |
1336 |
1336 |
6.31 |
14.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5925.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5925.7 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.