National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CH3NHCH3 (Dimethylamine)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.14220 0.31135 0.27406
Rotational Constants from 1968Wol/Lau:5058
Calculated rotational constants for CH3NHCH3 (Dimethylamine).

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 1.462 1 3 1968Wol/Lau:5058
rNH 1.019 1 2 1968Wol/Lau:5058
rCH 1.084 3 9 1968Wol/Lau:5058 point out
rCH 1.098 3 7 1968Wol/Lau:5058 point up
rCH 1.098 3 5 1968Wol/Lau:5058 point down
aCNC 112.2 3 1 4 1968Wol/Lau:5058
aHCH 109 7 3 9 1968Wol/Lau:5058 out to up
aHCH 109 5 3 9 1968Wol/Lau:5058 out to down
aHCH 107.2 5 3 7 1968Wol/Lau:5058 up to down
aHNC 108.9 2 1 3 1968Wol/Lau:5058
aHCN 109.7 1 3 9 1968Wol/Lau:5058 out H
aHCN 108.2 1 3 7 1968Wol/Lau:5058 up H
aHCN 113.8 1 3 5 1968Wol/Lau:5058 down H
picture of Dimethylamine

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-N 1
C-N 2

Atom x (Å) y (Å) z (Å)
N1 0.0934 -0.5520 0.0000
H2 -0.6454 -1.2544 0.0000
C3 -0.0220 0.2554 1.2139
C4 -0.0220 0.2554 -1.2139
H5 -0.9221 0.8833 1.2437
H6 -0.9221 0.8833 -1.2437
H7 0.8440 0.9287 1.2609
H8 0.8440 0.9287 -1.2609
H9 -0.0138 -0.3909 2.0843
H10 -0.0138 -0.3909 -2.0843

Atom - Atom Distances (Å)

  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10

Calculated geometries for CH3NHCH3 (Dimethylamine).
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squib reference DOI
1968Wol/Lau:5058 JE Wollrab, VW Laurie,"Microwave spectrum of Dimethylamine" J. Chem. Phys. 48(1), 5058, 1968 10.1063/1.1668177

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