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All results from a given calculation for LiO2 (Lithium dioxide)

using model chemistry: ROHF/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at ROHF/cc-pVTZ
 hartrees
Energy at 0K-157.149273
Energy at 298.15K 
HF Energy-157.149273
Nuclear repulsion energy41.013709
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 ROHF/cc-pVTZ
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 1444 1301 4.04      
2 A1 788 710 150.28      
3 B2 440 396 28.17      

Unscaled Zero Point Vibrational Energy (zpe) 1335.9 cm-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 1203.6 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 ROHF/cc-pVTZ An error occurred on the server when processing the URL. Please contact the system administrator.

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