Data Analysis 3

Data Analysis 3 - IR active Type of normal mode 162.13 no...

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Energy (Hartree) Energy (kJ/mol) Morse potential (kJ/mol) 0 -1208039.7 0.25 -1208601.2 0.5 -1208946.2 0.75 -460.19 -1207869.6 -1209144.8 0.95 -460.6 -1208947.6 -1209231.8 1.15 -460.72 -1209255.2 -1209274.5 1.35 -460.73 -1209286.5 -1209286.5 1.55 -460.71 -1209225.0 -1209277.3 1.75 -460.67 -1209138.9 -1209254.4 1.95 -460.64 -1209054.2 -1209222.8 2.15 -460.61 -1208979.1 -1209186.3 2.35 -460.59 -1208915.1 -1209147.7 2.55 -460.57 -1208861.5 -1209108.7 2.75 -460.55 -1208817.9 -1209070.6 2.95 -460.54 -1208782.5 -1209034.3 3.15 -460.53 -1208754.2 -1209000.1 3.35 -460.52 -1208731.6 -1208968.4 3.55 -460.51 -1208713.7 -1208939.4 3.75 -460.51 -1208699.6 -1208912.9 4 -1208883.2 4.25 -1208857.3 4.5 -1208834.7 Bond distance Dissociation enegy 586.89 Literature De Vibrational freq. 2966 Literature VF 3000 Bond Length (Å) 1.35 Å 431±65
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Unformatted text preview: IR active Type of normal mode 162.13 no symmetric stretch 164.79 no symmetric stretch 592.09 yes degenerate bend 593.33 yes degenerate bend 1345.36 no symmetric stretch 2258.40 yes asymmetric stretch Energy (kJ/mol) Enthalpy (kJ/mol) Gibbs energy (kJ/mol) Entropy (J/mol-K) Experimental 35.7-38.2-27.7 220.9 Literature 391.2-393.5-394.6 213.8 Vibrational Frequency (c 30.1 38.4 29.7 38.0 C v (J/mol-K) C p (J/mol-K) Experimental H to O 0.969 H to H 1.527 H-O-H 104.000 O-H-H 38.000 Literature H to O 0.968 H to H 1.527 H-O-H 103.900 O-H-H 38.000 Molecule Enthalpy (kJ/mol) Gibbs energy (kJ/mol)-39.1-188.5-67.1-76.4-21.2-149.5-133.6-40.5 H 2 O bond distances () H 2 O bond angles () CO 2 H 2 O O 2 CH 4...
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This note was uploaded on 03/08/2011 for the course CHEM 232 taught by Professor James during the Spring '11 term at Clemson.

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Data Analysis 3 - IR active Type of normal mode 162.13 no...

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