National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C2H6 (Ethane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
2.51967 0.68341 0.68341
Rotational Constants from 1998Kuc
Calculated rotational constants for C2H6 (Ethane).

Point Group D3h

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
rCC 1.536 1 2 1966Herzberg
rCH 1.091 1 3 1966Herzberg
aHCH 108 3 1 4 1966Herzberg
aHCC 110.91 1 2 6 1966Herzberg by symmetry
picture of Ethane

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
H-C 6

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.7680
C2 0.0000 0.0000 -0.7680
H3 -1.0192 0.0000 1.1573
H4 0.5096 0.8826 1.1573
H5 0.5096 -0.8826 1.1573
H6 1.0192 0.0000 -1.1573
H7 -0.5096 -0.8826 -1.1573
H8 -0.5096 0.8826 -1.1573

Atom - Atom Distances (Å)

  C1 C2 H3 H4 H5 H6 H7 H8
C11.53601.09101.09101.09102.17842.17842.1784
C21.53602.17842.17842.17841.09101.09101.0910
H31.09102.17841.76531.76533.08422.52902.5290
H41.09102.17841.76531.76532.52903.08422.5290
H51.09102.17841.76531.76532.52902.52903.0842
H62.17841.09103.08422.52902.52901.76531.7653
H72.17841.09102.52903.08422.52901.76531.7653
H82.17841.09102.52902.52903.08421.76531.7653

Calculated geometries for C2H6 (Ethane).
References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

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