National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental geometry data for CH2NH (Methanimine)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
6.54490 1.15555 0.97909
Rotational Constants from 1977Pea/Lov:4149
Calculated rotational constants for CH2NH (Methanimine).

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
rCN 1.273 1 2 1979Har/Lau:619
rNH 1.023 2 5 1979Har/Lau:619
rCH 1.103 1 3 1979Har/Lau:619 same side as NH
rCH 1.081 1 4 1979Har/Lau:619
aHNC 110.5 1 2 5 1979Har/Lau:619
aHCH 116.9 3 1 4 1979Har/Lau:619
aHCN 123.4 2 1 3 1979Har/Lau:619 same side as NH
aHCN 119.7 2 1 4 1979Har/Lau:619
picture of Methanimine

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0588 0.5875 0.0000
N2 0.0588 -0.6855 0.0000
H3 -0.8621 1.1946 0.0000
H4 0.9977 1.1231 0.0000
H5 -0.8995 -1.0438 0.0000

Atom - Atom Distances (Å)

  C1 N2 H3 H4 H5

Calculated geometries for CH2NH (Methanimine).
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squib reference DOI
1977Pea/Lov:4149 R Pearson, Jr; FJ Lovas "Microwave spectrum and molecular structure of methylenimine (CH2NH)" J. Chem. Phys. 66(9) 4149, 1977 10.1063/1.434490
1979Har/Lau:619 Harmony, Laurie, Kuczkowski,, Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods, J. of Phys. And Chem. Ref. Data, Vol. 8, #3, pgs. 619-722 10.1063/1.555605

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