Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational2.48kJ mol-1
Vibrational5.61kJ mol-1
Total (Trans. + Rot. + Vib.)14.29kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational8.31J mol-1 K-1
Vibrational2.00J mol-1 K-1
Total (Trans. + Rot. + Vib.)31.10J mol-1 K-1
Entropy
PropertyValueUnit
Translational157.02J mol-1 K-1
Rotational55.16J mol-1 K-1
Vibrational0.55J mol-1 K-1
Total (Trans. + Rot. + Vib.)212.73J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation82.53kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 916.40 cm-1 View

Calculation failed

SCF IS UNCONVERGED, TOO MANY ITERATIONS
TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-PM3 ENERGY IS 0.0000000000 AFTER 30 ITERATIONS