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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH2FCl (fluorochloromethane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
1.39467 0.19066 0.17328
Rotational Constants from 1995Bla/Les:397
Calculated rotational constants for CH2FCl (fluorochloromethane).

Point Group Cs

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 1.090 1 4 1995Bla/Les:397 rs
rCCl 1.762 1 3 1995Bla/Les:397 rs
rCF 1.370 1 2 1995Bla/Les:397 rs
aHCH 110.4 4 1 5 1995Bla/Les:397
aFCCl 110.1 2 1 3 1995Bla/Les:397
aHCCl 109.4 3 1 4 1995Bla/Les:397
picture of fluorochloromethane

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
C1 -0.5491 -0.6332 0.0000
F2 -1.5160 0.3370 0.0000
Cl3 1.0506 0.1057 0.0000
H4 -0.6700 -1.2428 0.8935
H5 -0.6700 -1.2428 -0.8935

Atom - Atom Distances (Å)

  C1 F2 Cl3 H4 H5
C11.36981.76211.08841.0884
F21.36982.57702.00252.0025
Cl31.76212.57702.36162.3616
H41.08842.00252.36161.7870
H51.08842.00252.36161.7870

Calculated geometries for CH2FCl (fluorochloromethane).
References
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squib reference DOI
1995Bla/Les:397 S Blanco, A Lesarri, JC Lopez, JL Alonso, A Guarnieri "The rotational spectrum of chlorofluoromethane" J. Mol. Spect. 174(2) 397-416, 1995 10.1006/jmsp.1995.0011

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