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

Listing of experimental geometry data for C4H10O (Methyl propyl ether)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C4H10O (Methyl propyl ether).

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
rCC 1.530 5 13 1987Kuchitsu(II/15) propyl side, from end C
rCC 1.516 10 13 1987Kuchitsu(II/15) propyl side, near O
rCO 1.408 9 10 1987Kuchitsu(II/15) propyl side
rCO 1.413 1 9 1987Kuchitsu(II/15) methyl side
rCH 1.091 5 8 1987Kuchitsu(II/15) propyl side, end C, in plane
rCH 1.093 5 6 1987Kuchitsu(II/15) propyl side, end C, out of plane
rCH 1.094 13 14 1987Kuchitsu(II/15) propyl side, middle C
rCH 1.107 10 11 1987Kuchitsu(II/15) propyl side, near O
rCH 1.086 1 4 1987Kuchitsu(II/15) methyl side, in plane
rCH 1.099 1 2 1987Kuchitsu(II/15) methyl side, out of plane
aCCC 111.8 5 13 10 1987Kuchitsu(II/15)
aCCO 108.8 9 10 13 1987Kuchitsu(II/15)
aCOC 112 1 9 10 1987Kuchitsu(II/15)
aHCC 111 8 5 13 1987Kuchitsu(II/15) to in plane H
aHCC 111 6 5 13 1987Kuchitsu(II/15) to out of plane H
aHCH 108 6 5 8 1987Kuchitsu(II/15) propyl side, end C, out to in plane
aHCH 107.6 6 5 7 1987Kuchitsu(II/15) propyl side, end C, out to out of plane
aHCC 110.3 5 13 14 1987Kuchitsu(II/15) from end to middle C
aHCC 108.7 10 13 14 1987Kuchitsu(II/15) from C near O to middle C
aHCH 107.1 14 13 15 1987Kuchitsu(II/15) middle C
aHCC 109.6 11 10 13 1987Kuchitsu(II/15) from middle C to C near O
aHCO 110.9 9 10 11 1987Kuchitsu(II/15) to propyl side
aHCH 107.1 11 10 12 1987Kuchitsu(II/15) propyl side, C near O
aHCO 107.4 4 1 9 1987Kuchitsu(II/15) methyl side, in plane H
aHCO 111.1 2 1 9 1987Kuchitsu(II/15) methyl side, out of plane H
aHCH 109.7 2 1 4 1987Kuchitsu(II/15) methyl side, out to in plane H
aHCH 107.9 2 1 3 1987Kuchitsu(II/15) methyl side, out to out of plane H
dCCCO 63 5 13 10 9 1987Kuchitsu(II/15) !assumed
picture of Methyl propyl ether

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)
C1 2.2232 -0.2690 0.0657
H2 2.3003 -0.4252 1.1508
H3 2.6917 0.6970 -0.1695
H4 2.7446 -1.0656 -0.4568
C5 -1.9683 -0.7257 0.1379
H6 -1.9923 -0.8564 1.2228
H7 -1.4114 -1.5653 -0.2857
H8 -2.9936 -0.7807 -0.2310
O9 0.8755 -0.2972 -0.3579
C10 0.1058 0.7039 0.2649
H11 0.1193 0.5852 1.3654
H12 0.5115 1.7096 0.0425
C13 -1.3206 0.6081 -0.2394
H14 -1.8962 1.4405 0.1760
H15 -1.3177 0.7346 -1.3261

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 O9 C10 H11 H12 C13 H14 H15
C11.09901.09901.08604.21704.41083.87485.25021.41302.33872.61632.61633.66354.46143.9348
H21.09901.77641.78664.39744.31484.14005.48272.07902.62212.41322.99754.01394.69494.5354
H31.09901.77641.78664.88205.12754.68685.87442.07902.62212.99752.41324.01394.66064.1730
H41.08601.78661.78664.76245.03024.18945.74962.02333.25813.59683.59684.40165.31214.5275
C54.21704.39744.88204.76241.09301.09301.09102.91832.52232.75383.47701.53002.16782.1678
H64.41084.31485.12755.03021.09301.76511.76693.32202.78472.56083.77452.17582.52603.0795
H73.87484.14004.68684.18941.09301.76511.76692.61592.78473.11353.81192.17583.07952.5260
H85.25025.48275.87445.74961.09101.76691.76693.90123.47223.75564.30842.17432.51072.5107
O91.41302.07902.07902.02332.91833.32202.61593.90121.40802.07852.07852.37833.31472.6100
C102.33872.62212.62213.25812.52232.78472.78473.47221.40801.10701.10701.51602.13512.1351
H112.61632.41322.99753.59682.75382.56083.11353.75562.07851.10701.78002.15632.49173.0548
H122.61632.99752.41323.59683.47703.77453.81194.30842.07851.10701.78002.15632.42642.4839
C133.66354.01394.01394.40161.53002.17582.17582.17432.37831.51602.15632.15631.09401.0940
H144.46144.69494.66065.31212.16782.52603.07952.51073.31472.13512.49172.42641.09401.7576
H153.93484.53544.17304.52752.16783.07952.52602.51072.61002.13513.05482.48391.09401.7576

Calculated geometries for C4H10O (Methyl propyl ether).


References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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