National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-129.546029
Energy at 298.15K 
HF Energy-129.247005
Nuclear repulsion energy25.847617
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/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Σ 2849 2638 530.53

Unscaled Zero Point Vibrational Energy (zpe) 1424.6 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1318.9 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 CISD/6-31G*
B
1.71769

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.535
N2 0.000 0.000 -0.611

Atom - Atom Distances (Å)

  O1 N2
O11.1465
N21.1465

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