5-chloro-2h-benzotriazole

Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational263.56kJ mol-1
Total (Trans. + Rot. + Vib.)273.47kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational92.51J mol-1 K-1
Total (Trans. + Rot. + Vib.)125.77J mol-1 K-1
Entropy
PropertyValueUnit
Translational171.48J mol-1 K-1
Rotational124.44J mol-1 K-1
Vibrational61.99J mol-1 K-1
Total (Trans. + Rot. + Vib.)357.92J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation362.28kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 112.02 cm-1 View
  • 2 219.07 cm-1 View
  • 3 242.41 cm-1 View
  • 4 312.52 cm-1 View
  • 5 365.85 cm-1 View
  • 6 402.29 cm-1 View
  • 7 459.54 cm-1 View
  • 8 537.23 cm-1 View
  • 9 582.01 cm-1 View
  • 10 591.45 cm-1 View
  • 11 638.17 cm-1 View
  • 12 689.98 cm-1 View
  • 13 740.20 cm-1 View
  • 14 825.84 cm-1 View
  • 15 848.97 cm-1 View
  • 16 911.05 cm-1 View
  • 17 932.25 cm-1 View
  • 18 981.55 cm-1 View
  • 19 987.71 cm-1 View
  • 20 1094.17 cm-1 View
  • 21 1121.23 cm-1 View
  • 22 1129.74 cm-1 View
  • 23 1151.72 cm-1 View
  • 24 1184.13 cm-1 View
  • 25 1318.84 cm-1 View
  • 26 1394.43 cm-1 View
  • 27 1460.44 cm-1 View
  • 28 1480.92 cm-1 View
  • 29 1542.01 cm-1 View
  • 30 1662.12 cm-1 View
  • 31 1760.62 cm-1 View
  • 32 1807.69 cm-1 View
  • 33 3053.66 cm-1 View
  • 34 3077.70 cm-1 View
  • 35 3080.65 cm-1 View
  • 36 3430.89 cm-1 View

Aqueous Solvation Energy at 298.15 K


Surface
Dipole
Translucent Molecule
PropertyValueUnit
Total Solvation Energy-9.62kJ mol-1
Polar Solvation Energy-29.90kJ mol-1
Nonpolar Solvation Energy20.31kJ mol-1
Surface Area137.25Å2
Charge of Molecule0
Dipole2.00Debye