National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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All results from a given calculation for NOH (NOH)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at LSDA/cc-pVTZ
Energy at 0K-129.815528
Energy at 298.15K 
HF Energy-129.815528
Nuclear repulsion energy29.013830
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3495 3455 54.72
2 A' 1267 1252 19.08
3 A' 1064 1052 144.06

Unscaled Zero Point Vibrational Energy (zpe) 2913.2 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 2879.7 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 LSDA/cc-pVTZ
21.74579 1.23940 1.17257

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.754 0.000
O2 0.058 -0.548 0.000
H3 -0.866 -0.891 0.000

Atom - Atom Distances (Å)

  N1 O2 H3

picture of NOH
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 110.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N -0.120      
2 O -0.110      
3 H 0.230      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  -1.694 -1.733 0.000 2.423

Electric Quadrupole moment
Quadrupole components in D Å

x -9.736 1.658 0.000
y 1.658 -11.811 0.000
z 0.000 0.000 -11.772
x 2.056 1.658 0.000
y 1.658 -1.057 0.000
z 0.000 0.000 -0.999

Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 1.568 0.269 0.000
y 0.269 2.499 0.000
z 0.000 0.000 1.175

<r2> (averge value of r2) Å2

<r2> 14.916
(<r2>)1/2 3.862