Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
3159 |
3014 |
9.18 |
99.40 |
0.08 |
0.14 |
2 |
A1 |
1480 |
1412 |
0.19 |
13.28 |
0.71 |
0.83 |
3 |
A1 |
713 |
680 |
14.87 |
12.60 |
0.12 |
0.22 |
4 |
A1 |
284 |
271 |
0.57 |
7.62 |
0.55 |
0.71 |
5 |
A2 |
1188 |
1134 |
0.00 |
7.79 |
0.75 |
0.86 |
6 |
B1 |
3242 |
3093 |
0.14 |
55.81 |
0.75 |
0.86 |
7 |
B1 |
913 |
871 |
1.39 |
2.97 |
0.75 |
0.86 |
8 |
B2 |
1322 |
1262 |
60.53 |
4.50 |
0.75 |
0.86 |
9 |
B2 |
750 |
715 |
148.92 |
7.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6524.9 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 6226.0 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.