Referenced bond length: 140 pm1
Calculated using 3-21G basis
set:
- bond length: 120 pm
- bond order: 1.709
Calculated using 6-31G basis set:
- bond length: 117 pm
-
bond order: 1.700
The level of
theory used for further analysis should be 3-21G because it's
calculated bond
length is closer to the referenced value. No literature value
could be found for bond order; however, the minor variance in the two
outputs for that parameter lead to the assumption that the expected
value must be close to 1.7.
Orbital
Configuration
Highest
occupied molecular orbitals of
NO
Nitrogen and
oxygen's ground state electron configurations are
[He]s2p5 and [He]s2p6,
respectively. Therefore, p-orbitals should be the highest
occupied. The HOMO calculated by the software and shown above are
p-orbitals.
Calculated Vibrational Frequencies and
Motions
301.52 cm
-1 corresponds to a
bending
motion
56.86 cm
-1 corresponds to an
asymmetric stretch
2050.67 cm
-1 corresponds to a
symmetric
stretch
Calculated
frequencies can be
compared to the data from the
NIST
website. The numbers calculated are considerably lower than
the data found on the NIST site. However, they do correspond to
the same three motions as NIST and in the same order from smallest to
largest.
Electrostatic
Potential Surface
Electrostatic
potential surface of NO
The software's calculated electrostastic potential
surface is shown above. Since the oxygen is more electronegative
than the nitrogen, it is going to draw more electron density to its
side of the molecule, and the potential surface for the molecule take's
on an egg-shaped appearance.
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References
1
http://chemviz.ncsa.uiuc.edu/content/doc-resources-bond.html