Insert your TITLE and INTRODUCTION here.
The button HOMO will appear in the box below. Insert information
for HOMO here and below.
Insert more information for HOMO here.
The button LUMO will appear in the box below. Insert information
for LUMO here and below.
Insert more information for LUMO here.
The button Electrostatic Potential will appear in the box below.
Insert information for Electrostatic Potential here and below.
Insert more information for Electrostatic Potential here.
The button Partial Atomic Charges will appear in the box below.
Insert information for Partial Atomic Charges here and below.
Insert more information for Partial Atomic Charges here.
The button Bond Length and Bond Angle will appear in the box
below. Insert information for Bond Length and Bond Angle here
and below.
Insert more information for Bond Length and Bond Angle here.
The button Vibrational Animation will appear in the box below.
Insert information for Vibrational Animation here and below.
Insert more information for Vibrational Animation here.
The button Fluorine Bending Mode will appear in the box below.
Insert information for Fluorine Bending Mode here and below.
Insert more information for Fluorine Bending Mode here.
The button Fluorine Bending Mode 2 will appear in the box below.
Insert information for Fluorine Bending Mode 2 here and below.
Insert more information for Fluorine Bending Mode 2 here.
The button Fluorine Bending Mode 3 will appear in the box below.
Insert information for Fluorine Bending Mode 3 here and below.
Insert more information for Fluorine Bending Mode 3 here.
The button Fluorine Bending and Stretching will appear in the
box below. Insert information for Fluorine Bending and
Stretching here and below.
Insert more information for Fluorine Bending and Stretching
here.
The button Fluorine Bending and Stretching 2 will appear in the
box below. Insert information for Fluorine Bending and
Stretching 2 here and below.
Insert more information for Fluorine Bending and Stretching 2
here.
The button Fluorine Bending and Stretching 3 will appear in the
box below. Insert information for Fluorine Bending and
Stretching 3 here and below.
Insert more information for Fluorine Bending and Stretching 3
here.
The button Hydrogen Bending will appear in the box below. Insert
information for Hydrogen Bending here and below.
Insert more information for Hydrogen Bending here.
The button Hydrogen Bending 2 will appear in the box below.
Insert information for Hydrogen Bending 2 here and below.
Insert more information for Hydrogen Bending 2 here.
The button Hydrogen Stretching will appear in the box below.
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Insert more information for Hydrogen Stretching here.
Occupation Number
|
Energy (Hartrees)
|
Bonding
|
Molecular Orbital
|
0
|
0.2527
|
antibonding
|
|
0
|
0.2527
|
bonding
|
|
2
|
-0.6240
|
bonding
|
|
2
|
-0.6707
|
antibonding
|
|
2
|
-0.6750
|
bonding
|
|
2
|
-0.6750
|
bonding
|
|
2
|
-0.7183
|
bonding
|
|
2
|
-0.7183
|
bonding
|
|
2
|
-0.8252
|
bonding
|
|
2
|
-0.8252
|
bonding
|
|
2
|
-0.8649
|
bonding
|
|
2
|
-1.0134
|
bonding
|
|
2
|
-1.6527
|
bonding
|
|
2
|
-1.6527
|
bonding
|
|
2
|
-1.7503
|
bonding
|
|
2
|
-11.5579
|
nonbonding
|
|
2
|
-26.356
|
nonbonding
|
|
2
|
-26.356
|
nonbonding
|
|
2
|
-26.356
|
nonbonding
|
|
Dipole Moment:
Level of Theory
|
Dipole Moment (D)
|
AM1
|
2.079345
|
6-31G
|
2.372354
|
6-21G
|
2.106802
|
DZV
|
2.554768
|
Theoretical
|
1.651
|
The best calculated value was the result of the AM1 calculation.
CHF3
IR Spectrum
Wavenumber (1/cm)
|
Bond
|
~1150
|
C-F stretching
|
~1400
|
Csp3-bending
|
~3050
|
Csp3-H stretching
|
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student2/Desktop/Carly and Jesse/Web Site/CHF3 Website
adding JmolPopIn.js
...jmolApplet0
...adding HOMO.png
...adding HOMO.spt
...jmolApplet1
...adding LUMO.png
...adding LUMO.spt
...jmolApplet2
...adding Electrostatic_Potential.png
...adding Electrostatic_Potential.spt
...jmolApplet3
...adding Partial_Atomic_Charges.png
...adding Partial_Atomic_Charges.spt
...jmolApplet4
...adding Bond_Length_and_Bond_Angle.png
...adding Bond_Length_and_Bond_Angle.spt
...jmolApplet5
...adding Vibrational_Animation.png
...copying
file:/Users/student2/Desktop/Carly and Jesse/CHF3/CHF3DZV_Vibration.log
to
...compressing large data file to
/Users/student2/Desktop/Carly and Jesse/Web Site/CHF3 Website/CHF3DZV_Vibration.log.gz
/Users/student2/Desktop/Carly and Jesse/Web Site/CHF3 Website/CHF3DZV_Vibration.log.gz
...adding Vibrational_Animation.spt
...jmolApplet6
...adding _Fluorine_Bending_Mode.png
...adding _Fluorine_Bending_Mode.spt
...jmolApplet7
...adding _Fluorine_Bending_Mode_2.png
...adding _Fluorine_Bending_Mode_2.spt
...jmolApplet8
...adding Fluorine_Bending_Mode_3.png
...adding Fluorine_Bending_Mode_3.spt
...jmolApplet9
...adding Fluorine_Bending_and_Stretching.png
...adding Fluorine_Bending_and_Stretching.spt
...jmolApplet10
...adding Fluorine_Bending_and_Stretching_2.png
...adding Fluorine_Bending_and_Stretching_2.spt
...jmolApplet11
...adding Fluorine_Bending_and_Stretching_3.png
...adding Fluorine_Bending_and_Stretching_3.spt
...jmolApplet12
...adding Hydrogen_Bending.png
...adding Hydrogen_Bending.spt
...jmolApplet13
...adding Hydrogen_Bending_2.png
...adding Hydrogen_Bending_2.spt
...jmolApplet14
...adding Hydrogen_Stretching.png
...adding Hydrogen_Stretching.spt
