National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
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: MP4/3-21G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-128.745206
Energy at 298.15K 
HF Energy-128.477247
Nuclear repulsion energy23.295082
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 MP4/3-21G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Σ 1363 1322  

Unscaled Zero Point Vibrational Energy (zpe) 681.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 661.0 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 MP4/3-21G
B
1.39583

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.594
N2 0.000 0.000 -0.678

Atom - Atom Distances (Å)

  O1 N2
O11.2718
N21.2718

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