Vibrational Frequencies calculated at B2PLYP=FULL/aug-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' |
1051 |
1051 |
0.00 |
49.30 |
0.05 |
0.10 |
2 |
A2" |
491 |
491 |
29.73 |
0.00 |
0.75 |
0.86 |
3 |
E' |
1387 |
1387 |
176.57 |
7.76 |
0.75 |
0.86 |
3 |
E' |
1387 |
1387 |
176.55 |
7.76 |
0.75 |
0.86 |
4 |
E' |
519 |
519 |
25.58 |
2.80 |
0.75 |
0.86 |
4 |
E' |
519 |
519 |
25.58 |
2.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2676.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2676.8 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.