National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for NO (Nitric oxide)

using model chemistry: mPW1PW91/STO-3G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-128.120505
Energy at 298.15K 
HF Energy-128.120505
Nuclear repulsion energy24.086858
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/STO-3G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Σ 1911 1680 8.23

Unscaled Zero Point Vibrational Energy (zpe) 955.6 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 839.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/STO-3G
B
1.49164

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.574
N2 0.000 0.000 -0.656

Atom - Atom Distances (Å)

  O1 N2
O11.2303
N21.2303

picture of Nitric oxide
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 O -0.017      
2 N 0.017      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  0.000 0.000 0.330 0.330
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -8.425 0.000 0.000
y 0.000 -9.300 0.000
z 0.000 0.000 -10.561
Traceless
 xyz
x 1.506 0.000 0.000
y 0.000 0.192 0.000
z 0.000 0.000 -1.698
Polar
3z2-r2-3.396
x2-y20.875
xy0.000
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 0.362 0.000 0.000
y 0.000 0.243 0.000
z 0.000 0.000 1.042

<r2> (averge value of r2) Å2

<r2> 11.540
(<r2>)1/2 3.397