Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pCVTZ
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 |
1951 |
1951 |
457.56 |
12.02 |
0.13 |
0.23 |
2 |
A1 |
966 |
966 |
60.63 |
9.16 |
0.05 |
0.10 |
3 |
A1 |
581 |
581 |
5.42 |
0.90 |
0.75 |
0.85 |
4 |
B1 |
779 |
779 |
34.50 |
0.44 |
0.75 |
0.86 |
5 |
B2 |
1233 |
1233 |
420.18 |
1.40 |
0.75 |
0.86 |
6 |
B2 |
617 |
617 |
6.20 |
1.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3063.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3063.1 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.