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
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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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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C2H5Br (Ethyl bromide)

No experimental rotational constants available.
Calculated rotational constants for C2H5Br (Ethyl bromide).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.093 1 6 1979Kud/Kud:519
rCH 1.087 2 4 1979Kud/Kud:519
rCBr 1.950 2 3 1979Kud/Kud:519
rCC 1.518 1 2 1979Kud/Kud:519
aHCH 108.9 6 1 7 1979Kud/Kud:519
aHCH 109.9 4 2 5 1979Kud/Kud:519
aCCBr 111 1 2 3 1979Kud/Kud:519
aHCC 112.2 1 2 4 1979Kud/Kud:519
aHCBr 105.4 3 2 4 1979Kud/Kud:519
aHCC 110 2 1 6 1979Kud/Kud:519 by symmetry
picture of Ethyl bromide

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 1
C-Br 1
H-C 5

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C2H5Br (Ethyl bromide).
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squib reference DOI
1979Kud/Kud:519 SA Kudchadker, AP Kudchadker "Ideal Gas Thermodynamic Properties of Selected Bromoethanes and Iodoethane" J. Phys. Chem. Ref. Data 8(2) 519, 1979 10.1063/1.555601

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