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

Listing of experimental geometry data for C4H10O (Ethoxy ethane)

No experimental rotational constants available.
Calculated rotational constants for C4H10O (Ethoxy ethane).

Point Group C2v

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 1.517 2 4 1998Kuc rs
rCO 1.411 1 2 1998Kuc rs
rCH 1.092 4 10 1998Kuc rs, end carbon
rCH 1.090 4 12 1998Kuc rs, end carbon, out of plane
rCH 1.100 2 6 1998Kuc rs, interior carbon
aCCO 108.4 1 2 4 1998Kuc
aCOC 112.1 2 1 3 1998Kuc
aHCC 110.2 2 4 10 1998Kuc interior C - end C - in plane H
aHCC 110.2 2 4 12 1998Kuc interior C - end C - out plane H
aHCH 108.9 10 4 12 1998Kuc out H - end C - in H
aHCH 108.2 12 4 13 1998Kuc out H - end C - out H
aHCC 110.4 4 2 6 1998Kuc end C - interior C - H
aHCO 110 1 2 6 1998Kuc
aHCH 107.6 6 2 7 1998Kuc interior C
dCCOC 180 3 1 2 4 1998Kuc from symmetry
dHCOX 120.8 255 1 2 6 from symmetry, X is on C2V axis
dHCCH 120.21 10 4 2 12 from symmetry, end CH3, ip H to op Hs
picture of Ethoxy ethane

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 2
C-O 2

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.2696
C2 0.0000 1.1705 -0.5184
C3 0.0000 -1.1705 -0.5184
C4 0.0000 2.3716 0.4082
C5 0.0000 -2.3716 0.4082
H6 -0.8879 1.1870 -1.1676
H7 0.8879 1.1870 -1.1676
H8 0.8879 -1.1870 -1.1676
H9 -0.8879 -1.1870 -1.1676
H10 0.0000 3.2961 -0.1729
H11 0.0000 -3.2961 -0.1729
H12 0.8840 2.3552 1.0456
H13 -0.8840 2.3552 1.0456
H14 -0.8840 -2.3552 1.0456
H15 0.8840 -2.3552 1.0456

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
O11.41101.41102.37562.37562.06462.06462.06462.06463.32573.32572.63262.63262.63262.6326
C21.41102.34091.51703.66121.10001.10002.60142.60142.15354.47992.15202.15203.95703.9570
C31.41102.34093.66121.51702.60142.60141.10001.10004.47992.15353.95703.95702.15202.1520
C42.37561.51703.66124.74312.16212.16213.99183.99181.09205.69741.09001.09004.85074.8507
C52.37563.66121.51704.74313.99183.99182.16212.16215.69741.09204.85074.85071.09001.0900
H62.06461.10002.60142.16213.99181.77582.96462.37402.49524.67723.06642.50264.17674.5370
H72.06461.10002.60142.16213.99181.77582.37402.96462.49524.67722.50263.06644.53704.1767
H82.06462.60141.10003.99182.16212.96462.37401.77584.67722.49524.17674.53703.06642.5026
H92.06462.60141.10003.99182.16212.37402.96461.77584.67722.49524.53704.17672.50263.0664
H103.32572.15354.47991.09205.69742.49522.49524.67724.67726.59221.77531.77535.84835.8483
H113.32574.47992.15355.69741.09204.67724.67722.49522.49526.59225.84835.84831.77531.7753
H122.63262.15203.95701.09004.85073.06642.50264.17674.53701.77535.84831.76815.03124.7103
H132.63262.15203.95701.09004.85072.50263.06644.53704.17671.77535.84831.76814.71035.0312
H142.63263.95702.15204.85071.09004.17674.53703.06642.50265.84831.77535.03124.71031.7681
H152.63263.95702.15204.85071.09004.53704.17672.50263.06645.84831.77534.71035.03121.7681

Calculated geometries for C4H10O (Ethoxy ethane).


References
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squib reference DOI
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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