Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3203 |
3082 |
5.37 |
99.53 |
0.22 |
0.36 |
2 |
A |
1282 |
1233 |
39.66 |
1.61 |
0.62 |
0.77 |
3 |
A |
1134 |
1092 |
209.86 |
3.14 |
0.52 |
0.68 |
4 |
A |
856 |
824 |
59.46 |
4.46 |
0.18 |
0.31 |
5 |
A |
749 |
721 |
30.33 |
9.45 |
0.12 |
0.22 |
6 |
A |
402 |
387 |
1.22 |
2.26 |
0.51 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 3813.0 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 3669.2 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.