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: MP4=FULL/6-31+G**

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 MP4=FULL/6-31+G**
 hartrees
Energy at 0K-129.595146
Energy at 298.15K-129.594949
HF Energy-129.250685
Nuclear repulsion energy25.829599
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 MP4=FULL/6-31+G**
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 3747 3747        

Unscaled Zero Point Vibrational Energy (zpe) 1873.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1873.6 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 MP4=FULL/6-31+G**
B
1.71442

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.536
N2 0.000 0.000 -0.612

Atom - Atom Distances (Å)
  O1 N2
O11.1476
N21.1476

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