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Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3CH2OH (Ethanol)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
1.16386 0.31190 0.27136
1.13465 0.30650 0.27019
Rotational Constants from 1980Kak/Qua:4300-4307
Calculated rotational constants for CH3CH2OH (Ethanol).

Point Group C1

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
rOH 0.971 3 4 1998Cou/Bou:5789
rCO 1.431 2 3 1998Cou/Bou:5789
rCC 1.512 1 2 1998Cou/Bou:5789
rCH 1.088 1 5 1998Cou/Bou:5789 methyl
rCH 1.098 1 6 1998Cou/Bou:5789 methyl
rCH 1.086 2 8 1998Cou/Bou:5789 methylene
aCCO 107.8 1 2 3 1998Cou/Bou:5789
aHOC 105.4 2 3 4 1998Cou/Bou:5789
picture of Ethanol

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
C1 1.1879 -0.3829 0.0000
C2 0.0000 0.5526 0.0000
O3 -1.1867 -0.2472 0.0000
H4 -1.9237 0.3850 0.0000
H5 2.0985 0.2306 0.0000
H6 1.1184 -1.0093 0.8869
H7 1.1184 -1.0093 -0.8869
H8 -0.0227 1.1812 0.8852
H9 -0.0227 1.1812 -0.8852

Atom - Atom Distances (Å)

  C1 C2 O3 H4 H5 H6 H7 H8 H9
C11.51202.37843.20491.09801.08801.08802.16702.1670
C21.51201.43101.93102.12302.11582.11581.08601.0860
O32.37841.43100.97103.31972.58472.58472.04422.0442
H43.20491.93100.97104.02513.46193.46192.24312.2431
H51.09802.12303.31974.02511.81231.81232.48732.4873
H61.08802.11582.58473.46191.81231.77382.46993.0399
H71.08802.11582.58473.46191.81231.77383.03992.4699
H82.16701.08602.04422.24312.48732.46993.03991.7705
H92.16701.08602.04422.24312.48733.03992.46991.7705

Calculated geometries for CH3CH2OH (Ethanol).
References
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squib reference DOI
1980Kak/Qua:4300-4307 RK Kakar, CR Quade "Microwave rotational spectrum and internal rotation in gauche ethyl alcohol" J. Chem. Phys. 72, 4300 (1980) 10.1063/1.439723
1998Cou/Bou:5789 Coussan, Bouteiller, Perchard, Zheng, Rotational Isomerism of Ethanol and Matrix Isolation Infrared Spectroscopy, J. Phys. Chem. A, Vol. 102, #29, pgs. 5789-5793 10.1021/jp9805961

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