Vibrational Frequencies calculated at B2PLYP=FULL/cc-pV(T+d)Z
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 |
1111 |
1111 |
300.41 |
1.50 |
0.75 |
0.86 |
2 |
A1 |
671 |
671 |
12.78 |
6.08 |
0.00 |
0.01 |
3 |
A1 |
456 |
456 |
0.39 |
6.96 |
0.19 |
0.32 |
4 |
A1 |
262 |
262 |
0.06 |
2.56 |
0.65 |
0.78 |
5 |
A2 |
323 |
323 |
0.00 |
1.32 |
0.75 |
0.86 |
6 |
B1 |
898 |
898 |
402.64 |
2.71 |
0.75 |
0.86 |
7 |
B1 |
437 |
437 |
0.20 |
3.58 |
0.75 |
0.86 |
8 |
B2 |
1175 |
1175 |
214.26 |
0.61 |
0.75 |
0.86 |
9 |
B2 |
439 |
439 |
0.27 |
1.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2884.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2884.5 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.