return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NO (Nitric oxide)

using model chemistry: CISD/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at CISD/CEP-121G*
 hartrees
Energy at 0K-25.622032
Energy at 298.15K-25.621835
HF Energy-25.316344
Nuclear repulsion energy13.785729
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 CISD/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2981 2748 928.15      

Unscaled Zero Point Vibrational Energy (zpe) 1490.7 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 1374.1 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 CISD/CEP-121G*
B
1.70254

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.537
N2 0.000 0.000 -0.614

Atom - Atom Distances (Å)
  O1 N2
O11.1516
N21.1516

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability