lab2 - Leigh Bottomley 4/16/2009 Chem1312 Name: Partner's...

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10/6/2009 Chem1312 Name: Fletcher Dostie Partner's Name: Section: I2 Date of Experiment Performed: 1/24/09 Date of Report Prepared: 1/26/09 Chem 1312 Exp. 2 Using Molecular Modeling Software to Compare to VSEPR. (90 pts) A. Quantum Mechanical solution for the energy of a water molecule with pre- defined geometries. 1 Bond Angle degrees Total Energy kcal/mole Dipole Moment Debye 180 -7960.39 0.000087 170 -7963.94 0.522344 160 -7973.01 0.824698 150 -7984.59 0.938430 140 -7996.28 0.939266 130 -8006.61 0.975359 120 -8014.66 0.772486 110 -8019.85 0.644793 100 -8021.71 0.500266 90 -8019.93 0.342951 80 -8014.38 0.173490 Figure 1. Water Structure with Pre- Defined Geometries 60 80 100 120 140 160 180 200 -8040 -8020 -8000 -7980 -7960 -7940 -7920 Figure 2. Total Energy vs. Bond Angle (H2O) Bond Angle (degrees) Energy (kcal/mole) 60 80 100 120 140 160 180 200 0 0.2 0.4 0.6 0.8 1 1.2 Figure 3. Dipole Moment vs. Bond Angle (H2O)
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This note was uploaded on 04/16/2009 for the course CHEM 1312 taught by Professor Bottomley during the Spring '07 term at Georgia Institute of Technology.

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lab2 - Leigh Bottomley 4/16/2009 Chem1312 Name: Partner's...

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