Vibrational Frequencies calculated at mPW1PW91/cc-pV(Q+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 |
2727 |
2727 |
0.01 |
148.88 |
0.10 |
0.18 |
2 |
A1 |
1210 |
1210 |
0.38 |
7.61 |
0.75 |
0.86 |
3 |
B2 |
2741 |
2741 |
0.06 |
74.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3339.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3339.5 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.
Electronic energy levels
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