National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIIGeometries
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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: QCISD/3-21G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-2689.129260
Energy at 298.15K 
HF Energy-2688.716018
Nuclear repulsion energy138.125256
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 QCISD/3-21G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1335 1283 306.78
2 A' 565 543 66.51
3 A' 302 291 19.98

Unscaled Zero Point Vibrational Energy (zpe) 1101.2 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1058.4 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 QCISD/3-21G*
ABC
2.51588 0.12548 0.11952

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.513 -1.320 0.000
Br2 0.000 0.734 0.000
O3 -0.449 -2.056 0.000

Atom - Atom Distances (Å)

  N1 Br2 O3
N12.11731.2116
Br22.11732.8258
O31.21162.8258

picture of Nitrosyl bromide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 O3 113.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability