Lab Report (Experiment 6) - William Seo Experiment 6:...

Info iconThis preview shows pages 1–6. Sign up to view the full content.

View Full Document Right Arrow Icon
William Seo Experiment 6: Predicting Molecular Structure via VSEPR October 11, 2011 Ameneh Cheshmehkani CHEM 1211k- C02 I did not share this lab report with anyone after lab.
Background image of page 1

Info iconThis preview has intentionally blurred sections. Sign up to view the full version.

View Full DocumentRight Arrow Icon
Exp 6. Predicting Molecular Structure via VSEPR & Molecular Modeling Data/ Results A. Quantum Mechanical solution for the energy of a water molecule with pre-defined geometries. Table 1 Angle (degree) SCF Energy (Hartree) Dipole Moment (Debye) 180 -75.9219 0.0 170 -75.9252 .4499 160 -75.9342 .8615 150 -75.9470 1.2167 140 -75.9611 1.5171 130 -75.9742 1.7729 120 -75.9847 1.9945 110 -75.9912 2.1908 100 -75.9926 2.3678 90 -75.9882 2.5294 80 -75.9774 2.6755 Table 2. Data from QChem Calculations for ten molecules Molecule Partial Charges Dipole Moment Bond Length (Å) Bond Angles (degrees) H 2 O H: .43439 H: .43439 O: -.86878 2.1986 D .947 A 105.511 NH 3 H: .331972 H: .331972 H: .331972 N: -.995915 1.9205 D 1.003 A 107.8 H 2 O 2 O: -.461918 O: -.461918 H: .461918 H: .461918 1.9519 D .949 A 102.081 SF 4 S: 1.682638 F: -.356426 F: -.356426 F: -.484893 1.0 D 1.632 A & 1.544 A 86.854 & 169.92 & 102.671
Background image of page 2
F: -.484893 PF 5 P: 1.942314 F: -.368118 F: -.368118 F: -.368118 F: -.418981 F: -.418981 0.0 D 1.535 A & 1.568 A 180 & 90 & 120 ClF 3 Cl: 1.338507 F: -.307992 F: -.515257 F: -.515257 .8527 D 1.672 A & 1.579 A 86.288 & 172.575 IF 5 I: 2.766144 F: -.560323 F: -.560323 F: -.560323 F: -.560323 F: -.524854 4.8044 D 1.872 A & 1.836 A 88.148 & 79.644 CO 2 C: .892513 O: -.446256 O: -.446256 0.0 D 1.143 A 180 SO 4 -2 S: 1.498131 O: -.874427 O: -.874427 O: -.874639 O: -.874639 .5591 D 1.487 A 109.463 SF 6 S: 2.089531 F: -.348255 F: -.348255 F: -.348255 F: -.348255 F: -.348255 F: -.348255 0.0 D 1.554 A 90 Figure 3. Images of the Ten Geometrically Optimized Molecules and Two ESP plots for CO 2 and Sulfate Ion*
Background image of page 3

Info iconThis preview has intentionally blurred sections. Sign up to view the full version.

View Full DocumentRight Arrow Icon
PART C . Table 4. Bond Strength and Bond Length Carbon-Carbon Bond Bond Strength (KJ/mol) Bond Length (Å) C-C 348 1.527 C=C 614 1.317 CC 839 1.203 Figure 4. Plot of Bond Length vs. Bond Strength Discussion/Conclusion: Discuss Part A Data and Plots and Question 1: During part A of the experiment, the molecule being dealt with was a water molecule. In this part, the bond angles of the water molecule were manipulated to range from 80 to 180 (increasing
Background image of page 4
by increments of 10 degrees). By doing this, the changes in molecular energy and dipole moments could be observed. It can be concluded that when the bond angle decreases, the molecular energy generally decreases (or increases in negativity); however, molecular energy increased (or became less negative) when the bond angles were 80 and 90. From this, it can be assumed that the minimum threshold regarding bond angles for the molecular energy to decrease (or increase in negativity) is 90. Concerning the dipole moments, the dipole moments linearly decreased as bond angle
Background image of page 5

Info iconThis preview has intentionally blurred sections. Sign up to view the full version.

View Full DocumentRight Arrow Icon
Image of page 6
This is the end of the preview. Sign up to access the rest of the document.

This note was uploaded on 02/26/2012 for the course CHBE 2100 taught by Professor Staff during the Spring '08 term at Georgia Institute of Technology.

Page1 / 6

Lab Report (Experiment 6) - William Seo Experiment 6:...

This preview shows document pages 1 - 6. Sign up to view the full document.

View Full Document Right Arrow Icon
Ask a homework question - tutors are online