Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
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 |
3160 |
3008 |
13.54 |
130.54 |
0.11 |
0.21 |
2 |
A1 |
1528 |
1454 |
4.83 |
13.52 |
0.42 |
0.59 |
3 |
A1 |
853 |
812 |
2.05 |
18.13 |
0.39 |
0.57 |
4 |
B1 |
1001 |
952 |
90.61 |
0.52 |
0.75 |
0.86 |
5 |
B2 |
3257 |
3101 |
6.48 |
95.27 |
0.75 |
0.86 |
6 |
B2 |
967 |
921 |
10.54 |
9.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5382.3 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 5123.9 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.