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 NBr (nitrogen monobromide)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at CCSD(T)=FULL/cc-pVDZ
Energy at 0K-2627.033580
Energy at 298.15K 
HF Energy-2626.759415
Nuclear repulsion energy70.566888
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 CCSD(T)=FULL/cc-pVDZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Σ 630 607  

Unscaled Zero Point Vibrational Energy (zpe) 314.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 303.3 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 CCSD(T)=FULL/cc-pVDZ

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.531
Br2 0.000 0.000 0.306

Atom - Atom Distances (Å)

  N1 Br2

picture of nitrogen monobromide
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability