Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational2.48kJ mol-1
Vibrational11.83kJ mol-1
Total (Trans. + Rot. + Vib.)20.50kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational8.31J mol-1 K-1
Vibrational0.05J mol-1 K-1
Total (Trans. + Rot. + Vib.)29.16J mol-1 K-1
Entropy
PropertyValueUnit
Translational151.16J mol-1 K-1
Rotational48.90J mol-1 K-1
Vibrational0.01J mol-1 K-1
Total (Trans. + Rot. + Vib.)200.07J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation89.86kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 1976.86 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