Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ
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 |
3090 |
3090 |
117.88 |
401.90 |
0.10 |
0.18 |
2 |
A1 |
1739 |
1739 |
1.34 |
21.78 |
0.27 |
0.43 |
3 |
A1 |
1608 |
1608 |
34.80 |
10.28 |
0.56 |
0.72 |
4 |
B1 |
1021 |
1021 |
105.47 |
2.80 |
0.75 |
0.86 |
5 |
B2 |
3077 |
3077 |
80.15 |
585.83 |
0.75 |
0.86 |
6 |
B2 |
1330 |
1330 |
6.27 |
4.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5932.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5932.0 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.