National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

II.A.1. (XV.A.)

Listing of experimental data for BrNO (Nitrosyl bromide)

State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 82.13   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 273.53   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A' 1832 1969Laa/Jon:489       omega e
2 A' 548 1969Laa/Jon:489       omega e
3 A' 269 1969Laa/Jon:489       omega e

vibrational zero-point energy: 1324.8 cm-1
Calculated vibrational frequencies for BrNO (Nitrosyl bromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
2.85199 0.12499 0.11962 1994Esp/Tam:313

Calculated rotational constants for BrNO (Nitrosyl bromide).

Product of moments of inertia moments of inertia
112352.5amu3Å6   5.14458736990688E-115gm3 cm6
Geometric Data
picture of Nitrosyl bromide

Point Group Cs

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rNBr 2.140 0.002 1 2 1970Mil/Mit:2414
rNO 1.146 0.010 1 3 1970Mil/Mit:2414
aONBr 114.5 0.5 2 1 3 1970Mil/Mit:2414


Atom x (Å) y (Å) z (Å)
N1 0.4844 -1.3473 0.0000
Br2 0.0000 0.7372 0.0000
O3 -0.4238 -2.0462 0.0000

Atom - Atom Distances bond lengths
Distances in Å

  N1 Br2 O3
N1   2.14001.1460
Br2 2.1400   2.8155
O3 1.14602.8155  

Calculated geometries for BrNO (Nitrosyl bromide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
Br2 N1 O3 114.500

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N=O 1
N-Br 1


Atom 1 Atom 2
N1 Br2
N1 O3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.190 0.050     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for BrNO (Nitrosyl bromide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BrNO (Nitrosyl bromide).

By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to
squib reference DOI
1969Laa/Jon:489 J Laane, LH Jones, RR Ryan, LB Asprey "Vibrational Spectra and Force Constants for Iostopic Species of Nitrosyl Bromide" J. Mol. Spect. 30, 489-497 (1969)  
1970Mil/Mit:2414 DJ Millen, D Mitra "Microwave spectrum, structure and nuclear quadrupole coupling coefficients of nitrosyl bromide" Trans. Faraday Soc., 1970, 66, 2414-2419 10.1039/TF9706602414
1994Esp/Tam:313 CD Esposti, F Tamassia, G Cazzoli "Centrifugal Distortion and Hyperfine Structure Analysis of the Millimeter-Wave Spectrum of Nitrosyl Bromide" J. Mol. Spect. 163, 313-325 (1994) 10.1006/jmsp.1994.1028
webbook NIST Chemistry Webbook (  

Got a better number? Please email us at