Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational240.17kJ mol-1
Total (Trans. + Rot. + Vib.)250.08kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational76.50J mol-1 K-1
Total (Trans. + Rot. + Vib.)109.76J mol-1 K-1
Entropy
PropertyValueUnit
Translational163.71J mol-1 K-1
Rotational110.54J mol-1 K-1
Vibrational71.48J mol-1 K-1
Total (Trans. + Rot. + Vib.)345.73J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation98.22kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 80.49 cm-1 View
  • 2 110.12 cm-1 View
  • 3 181.89 cm-1 View
  • 4 191.27 cm-1 View
  • 5 256.92 cm-1 View
  • 6 376.38 cm-1 View
  • 7 406.97 cm-1 View
  • 8 600.70 cm-1 View
  • 9 739.65 cm-1 View
  • 10 783.90 cm-1 View
  • 11 868.58 cm-1 View
  • 12 948.04 cm-1 View
  • 13 983.41 cm-1 View
  • 14 1053.85 cm-1 View
  • 15 1106.40 cm-1 View
  • 16 1112.82 cm-1 View
  • 17 1123.16 cm-1 View
  • 18 1142.96 cm-1 View
  • 19 1212.58 cm-1 View
  • 20 1300.40 cm-1 View
  • 21 1342.44 cm-1 View
  • 22 1380.49 cm-1 View
  • 23 1418.36 cm-1 View
  • 24 1688.35 cm-1 View
  • 25 2860.25 cm-1 View
  • 26 2926.26 cm-1 View
  • 27 2936.35 cm-1 View
  • 28 2989.45 cm-1 View
  • 29 3011.89 cm-1 View
  • 30 3076.05 cm-1 View

Calculation failed

4 -1.7831 1.5932 -1.8721 1.8500
5 -0.8030 0.1449 -0.2860 1.2000
6 0.5577 0.1860 -3.0802 1.2000
7 1.2770 -1.2339 -1.5983 1.7000
8 1.1865 0.9335 -1.6106 1.2000
9 1.1984 -1.9806 -2.4068 1.2000
10 0.2360 -1.9440 -0.0491 0.0000
11 2.3527 -1.0958 -1.4128 1.2000
12 -1.4974 1.6709 -3.1503 1.2000
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Feb 15 01:20:41 2017