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All results from a given calculation for OClO (Chlorine dioxide)

using model chemistry: PBE1PBE/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-610.157738
Energy at 298.15K 
HF Energy-610.157738
Nuclear repulsion energy107.789113
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 949 912 7.11 100.71 0.22 0.36
2 A1 427 411 14.91 3.71 0.63 0.78
3 B2 1068 1027 77.62 14.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1221.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1175.0 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.
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ
ABC
1.58466 0.31490 0.26270

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C2v

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