Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
3617 |
3457 |
25.40 |
116.71 |
0.09 |
0.17 |
2 |
A1 |
2606 |
2491 |
93.10 |
129.72 |
0.09 |
0.17 |
3 |
A1 |
1659 |
1585 |
70.27 |
3.58 |
0.75 |
0.86 |
4 |
A1 |
1375 |
1314 |
55.46 |
9.00 |
0.05 |
0.09 |
5 |
A1 |
1170 |
1118 |
0.33 |
12.52 |
0.41 |
0.58 |
6 |
A2 |
868 |
829 |
0.00 |
1.19 |
0.75 |
0.86 |
7 |
B1 |
1025 |
980 |
27.93 |
0.03 |
0.75 |
0.86 |
8 |
B1 |
628 |
600 |
182.64 |
0.06 |
0.75 |
0.86 |
9 |
B2 |
3712 |
3548 |
27.47 |
54.99 |
0.75 |
0.86 |
10 |
B2 |
2684 |
2565 |
165.43 |
40.33 |
0.75 |
0.86 |
11 |
B2 |
1148 |
1098 |
34.82 |
0.71 |
0.75 |
0.86 |
12 |
B2 |
750 |
717 |
0.19 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10620.5 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 10151.0 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.