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NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C3H8O2 (1,3-Propanediol)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C3H8O2 (1,3-Propanediol).

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 1.514 1 2 1987Kuchitsu(II/15)
rCO 1.410 2 6 1987Kuchitsu(II/15)
rCH 1.140 1 4 1987Kuchitsu(II/15)
rOH 0.980 6 8 1987Kuchitsu(II/15) non H bonded H
aCCC 112 2 1 3 1987Kuchitsu(II/15)
aCCO 108 1 3 7 1987Kuchitsu(II/15) to O with H that hydrogen bonds to other O
aCCO 112 1 2 6 1987Kuchitsu(II/15) to O receiving the H bond
aHOC 109 3 7 9 1987Kuchitsu(II/15) O has H that hydrogen bonds
aHOC 97 2 6 8 1987Kuchitsu(II/15)
aHCC 109 1 2 10 1987Kuchitsu(II/15)
dOCCC 68 2 1 3 7 1987Kuchitsu(II/15) O has H that hydrogen bonds
dOCCC 61 3 1 2 6 1987Kuchitsu(II/15) O that receives hydrogen bond
dCCOH 46 1 3 7 9 1987Kuchitsu(II/15) O with hydrogen bonding H
dCCOH 180 1 2 6 8 1987Kuchitsu(II/15) O w/o hydrogen bonding H
picture of 1,3-Propanediol

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
H-O 2
C-C 2
C-O 2

Atom x (Å) y (Å) z (Å)
C1 -0.4040 1.1647 0.0128
C2 -1.3687 -0.0019 -0.0138
C3 1.0393 0.7076 -0.0018
H4 -0.5895 1.7783 0.9555
H5 -0.5937 1.8240 -0.8977
O6 -0.6128 -1.1917 -0.0448
O7 1.1479 -0.6978 -0.0367
H8 0.1470 -1.1288 0.6626
H9 2.0963 -0.9444 -0.0449
H10 -2.0271 0.0398 0.9159
H11 -2.0314 0.0855 -0.9372
H12 1.5614 1.0971 0.9337
H13 1.5572 1.1427 -0.9194

Atom - Atom Distances (Å)

  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C11.51401.51401.14001.14002.36642.42482.44663.27162.17162.17162.17152.1716
C21.51402.51032.17162.17161.41002.61112.00613.59101.14001.14003.26973.2697
C31.51402.51032.17162.17162.51771.41002.14701.96173.26973.26971.14001.1400
H41.14002.17162.17161.85373.13403.18343.01323.95322.25632.92012.25632.9201
H51.14002.17162.17161.85373.13403.18343.42083.95322.92012.25632.92012.2563
O62.36641.41002.51773.13403.13401.82871.04002.72042.10712.10713.30513.3051
O72.42482.61111.41003.18343.18341.82871.29480.98003.39593.39592.08192.0819
H82.44662.00612.14703.01323.42081.04001.29482.08192.48122.96292.65123.1066
H93.27163.59101.96173.95323.95322.72040.98002.08194.34684.34682.32632.3263
H102.17161.14003.26972.25632.92012.10713.39592.48124.34681.85373.74114.1752
H112.17161.14003.26972.92012.25632.10713.39592.96294.34681.85374.17523.7411
H122.17153.26971.14002.25632.92013.30512.08192.65122.32633.74114.17521.8537
H132.17163.26971.14002.92012.25633.30512.08193.10662.32634.17523.74111.8537

Calculated geometries for C3H8O2 (1,3-Propanediol).
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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