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FormaldehydeSM

# FormaldehydeSM - h ν o/kT(1-e-h ν o/kT for each vibration...

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Formaldehyde PC Spartan '04 Term ZPE Enthalpy Entropy Cv % in cm-1 kJ/mol kJ/mol J/mol.K J/mol.K Ground IR Int. -- ---------- ------- ------- ------- ---- 1 B2 1337.320 7.9989 0.0252 0.0977 0.5471 99.84 4.91 2 B1 1378.502 8.2453 0.0213 0.0822 0.4763 99.87 20.12 3 A1 1692.671 10.1244 0.0057 0.0216 0.1574 99.97 15.89 4 A1 1915.649 11.4581 0.0022 0.0082 0.0687 99.99 69.43 5 A1 3162.230 18.9143 0.0000 0.0000 0.0005 100.00 21.63 6 B1 3233.279 19.3393 0.0000 0.0000 0.0003 100.00 120.49 -- ---------- ------- ------- ------- ---- Total Vibrations 76.0804 0.0545 0.2099 1.2502 ZPE: Zero-point vibrational energy = 1 2 N A h ν o for each vibration Vibrational Enthalpy: = Nh ν o e - h ν o / kT 1- e - h ν o / kT for each vibration Total Vibrational Enthalpy = U-U(0) vib + E zero point Vibrational Entropy: =-R ln(1– e - h ν o / kT ) + U - U(0) vib T =-R ln(1– e - h ν o / kT ) + Nh ν o T e - h
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Unformatted text preview: h ν o/kT (1-e-h ν o/kT ) for each vibration Ideal Gas 2.4789 kJ/mol add RT = 2.4789 kJ/mol, to give ∆ H. Translation 3.7184 151.1685 12.4716 Translational Enthalpy: 3.7184 kJ/mol = 3/2 RT Translational Entropy: 151.1685 kJ/mol.K = R ln       (2 π mkT) 3/2 e 5/2 V N A h 3 Sackur-Tetrode Equation Rotation 3.7184 66.7678 12.4716 Rotational Enthalpy: 3.7184 kJ/mol = RT or 3/2RT Rotational Entropy: 66.7678 J/mol.K = R ln         kT σ B ~ hc + R diatomic or =R ln π 1/2 σ         kT A ~ hc 1/2         kT B ~ hc 1/2         kT C ~ hc 1/2 + 3 2 R for nonlinear---------- ------- ------- ------- Totals 86.0507 218.1462 26.1935 kJ/mol Gibb's Free Energy (H - TS) 21.0104 kJ/mol...
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