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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IIExperimental data
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XXH-bond dimers
XXIOddities

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

Listing of experimental geometry data for CH2ClCH2CH3 (Propane, 1-chloro-)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.85904 0.07938 0.07577
0.39442 0.11067 0.09513
Rotational Constants from 1984Yam/Sug:2315
Calculated rotational constants for CH2ClCH2CH3 (Propane, 1-chloro-).

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
rCH 1.113 1 5 1984Yam/Sug:2315
rCC 1.525 1 2 1984Yam/Sug:2315
rCCl 1.796 1 4 1984Yam/Sug:2315
aCCC 111.3 1 2 3 1984Yam/Sug:2315
aCCCl 111.3 2 1 4 1984Yam/Sug:2315
rCH 1.113 1 5 1984Yam/Sug:2315
rCC 1.525 1 2
rCCl 1.796 1 4 1984Yam/Sug:2315
aCCC 113.9 1 2 3 1984Yam/Sug:2315
aCCCl 112.2 2 1 4 1984Yam/Sug:2315
dCCCCl 63.9 3 2 1 4 1984Yam/Sug:2315
picture of Propane, 1-chloro-

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 7
C-C 2
C-Cl 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.5937 0.0000
C2 -0.8957 -0.6405 0.0000
C3 -2.3710 -0.2543 0.0000
Cl4 1.7375 0.1388 0.0000
H5 -0.1639 1.2199 -0.9054
H6 -0.1639 1.2199 0.9054
H7 -0.6638 -1.2607 0.8947
H8 -0.6638 -1.2607 -0.8947
H9 -3.0133 -1.1633 0.0000
H10 -2.6338 0.3458 0.8998
H11 -2.6338 0.3458 -0.8998

Atom - Atom Distances (Å)

  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C11.52502.51811.79601.11301.11302.16322.16323.48812.79422.7942
C21.52501.52502.74612.19472.19471.11301.11302.18122.19162.1916
C32.51811.52504.12722.80442.80442.17432.17431.11301.11301.1130
Cl41.79602.74614.12722.36722.36722.91982.91984.92604.46774.4677
H51.11302.19472.80442.36721.81073.10542.53053.82353.18172.6200
H61.11302.19472.80442.36721.81072.53053.10543.82352.62003.1817
H72.16321.11302.17432.91983.10542.53051.78932.51602.54203.1115
H82.16321.11302.17432.91982.53053.10541.78932.51603.11152.5420
H93.48812.18121.11304.92603.82353.82352.51602.51601.79751.7975
H102.79422.19161.11304.46773.18172.62002.54203.11151.79751.7995
H112.79422.19161.11304.46772.62003.18173.11152.54201.79751.7995

Calculated geometries for CH2ClCH2CH3 (Propane, 1-chloro-).
References
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squib reference DOI
1984Yam/Sug:2315 Yamanouchi, Sugie, Takeo, Matsumura, Kuchitsu, Molecular Structure and Conformation of 1-Chloropropane As Determined by Gas Election Diffraction and Microwave Spectroscopy, J. Phys. Chem., Vol. 88, pgs. 2315-2320 10.1021/j150655a026

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