NHF2

NHF2 is a small polar molecule. The best level of theory was decided based on what theory calculated results that were closest to the experimentally obtained result. As expected, the biggest basis set used, DZV, gave the most accurate calculations.
Back to home page

Molecular Geometry

	Jmol0 will appear here.
	NHF2 Molecular Geometry

The best molecular geometry as calculated by the DZV theory is shown in the active figure on the right. 6-21G and 6-31G theories were also used to calculate the geometries. The table below shows the geometry as calculated by each theory and the experimental obtained values. The 6-31G and the DZV calculate the same molecular geometries. The DZV was used as the best theory level for subsequent calculation because of its bigger basis set.

Method	NF Bonds	N-H Bond	H-N-F angle	F-N-F angles
6-21G	1.43	1.01	101.4	102.8
6-31G	1.40	1.01	103.5	102.8
DZV	1.40	1.01	103.5	102.8
Experimental¹	1.44	1.04	98.74	103.6

	Jmol1 will appear here.
	HOMO

HOMO

The highest occupied molecular orbital for NHF2 is the 13th orbital. The interactive figure to the left shows the HOMO.

	Jmol2 will appear here.
	LUMO

LUMO

The lowest unoccupied molecular orbital for NHF2 is the 14th molecular orbital and is displayed in the figure on the right.

	Jmol3 will appear here.
	Electrostatic Potential

Electrostatic Potential

NHF2 is a polar molecule. Nitrogen is more electronegative than hydrogen and florine is more electronegative than nitrogen. The highest electron density is noted in red. As the colors move through rainbow order to indigo electron density is decreasing.

	Jmol4 will appear here.
	Partial Atomic Charge

Partial Atomic Charge

Due to the uneven sharing of electrons by nitrogen, fluorine and hydrogen, there is a net atomic charge on each of the atoms in the molecule. Florine, with the most electron density, has the most negative partial atomic charge. The other atoms have less electron density than in their elemental state due to florines' pull on the electron; hydrogen and nitrogen have a positive partial atomic charge.

Vibrational Modes

The vibrational modes that have the highest intensity on an IR spectrum and shown below.

	Jmol5 will appear here.
	1068.34cm^-1

1068.34cm^-1 Vibration

Vibrational Mode	Frequency cm^-1	Intensity
1	25.81	.75482
2	7.66	.00815
3	2.73	.01871
4	1.10	.00176
5	3.11	.00317
6	7.83	.1293
7	527.28	.16727
8	1068.34	.8596
9	1082.15	3.7797
10	1371.56	1.56896
11	1591.77	.20665
12	3726.92	.2745

Jmol6 will appear here.

1082.15cm^-1

CLICK IMAGE TO ACTIVATE 3D

Insert a caption for nhf2DZVvibration9 here.

1082.15cm^-1 Vibration

	Jmol7 will appear here.
	1370.56cm^-1

1371.56cm-1 Vibration

Back to home page

References

1.Colby College. Chemistry NHF2. http://www.colby.edu/chemistry/webmo/NHF2.html (accessed Mar 11,2014).

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 14.1.8 2014-02-10 21:43: on Mar 8, 2014.

Using directory /Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding nhf2DZVgeometry.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml
      ...copying
file:/Users/student/Documents/RobErica/NHF2/DZV.log
         to
/Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml/DZV.log
      ...adding nhf2DZVgeometry.spt
  ...jmolApplet1
      ...adding nhf2DZVHOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml
      ...adding nhf2DZVHOMO.spt
  ...jmolApplet2
      ...adding nhf2DZVLUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml
      ...adding nhf2DZVLUMO.spt
  ...jmolApplet3
      ...adding nhf2DZVElectrostaticpotential.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml
      ...adding nhf2DZVElectrostaticpotential.spt
  ...jmolApplet4
      ...adding nhf2DZVpartialatomiccharge.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml
      ...adding nhf2DZVpartialatomiccharge.spt
  ...jmolApplet5
      ...adding nhf2DZVvibration8.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml
      ...copying
file:/Users/student/Documents/RobErica/NHF2/NHF2_vib_dzv.log
         to
      ...compressing large data file to
/Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml/NHF2_vib_dzv.log.gz
/Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml/NHF2_vib_dzv.log.gz
      ...adding nhf2DZVvibration8.spt
  ...jmolApplet6
      ...adding nhf2DZVvibration9.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml
      ...adding nhf2DZVvibration9.spt
  ...jmolApplet7
      ...adding nhf2DZVvibration10.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/RobErica/NHF2/NHF2html/NHF2DZVhtml
      ...adding nhf2DZVvibration10.spt