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: QCISD(T)/3-21G*

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 QCISD(T)/3-21G*
 hartrees
Energy at 0K-128.737976
Energy at 298.15K-128.737770
HF Energy-128.500500
Nuclear repulsion energy24.206945
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 QCISD(T)/3-21G*
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 1490 1421        

Unscaled Zero Point Vibrational Energy (zpe) 745.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 710.6 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 QCISD(T)/3-21G*
B
1.50731

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.571
N2 0.000 0.000 -0.653

Atom - Atom Distances (Å)
  O1 N2
O11.2239
N21.2239

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