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
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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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 BrNO (Nitrosyl bromide)

using model chemistry: CID/3-21G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-2689.072494
Energy at 298.15K 
HF Energy-2688.721460
Nuclear repulsion energy140.402583
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 CID/3-21G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1535 1429 575.84
2 A' 599 557 104.89
3 A' 305 284 55.44

Unscaled Zero Point Vibrational Energy (zpe) 1219.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1134.6 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 CID/3-21G*
ABC
2.65281 0.12914 0.12315

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.500 -1.309 0.000
Br2 0.000 0.724 0.000
O3 -0.437 -2.022 0.000

Atom - Atom Distances (Å)

  N1 Br2 O3
N12.09331.1772
Br22.09332.7801
O31.17722.7801

picture of Nitrosyl bromide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 O3 113.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability