National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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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 N(CH3)3 (Trimethylamine)

No experimental rotational constants available.
Calculated rotational constants for N(CH3)3 (Trimethylamine).

Point Group C3v

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 1.451 1 2 1976Hellwege(II/7)
rCH 1.109 2 8 1976Hellwege(II/7) sides
rCH 1.088 2 5 1976Hellwege(II/7) middle
aCNC 110.9 2 1 3 1976Hellwege(II/7)
aHCN 111.7 1 2 5 1976Hellwege(II/7) to middle H
aHCN 110.1 1 2 8 1976Hellwege(II/7) to side H
aHCH 108.1 5 2 8 1976Hellwege(II/7) side to middle
aHCH 108.6 8 2 9 1976Hellwege(II/7) side to side
dHCCH 120.11 5 2 1 8 from symmetry, anti to sy
picture of Trimethylamine

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 9
C-N 3

Atom x (Å) y (Å) z (Å)
N1 0.0000 -0.0000 -0.3852
C2 -0.9758 -0.9757 0.0634
C3 1.3330 -0.3571 0.0634
C4 -0.3572 1.3328 0.0634
H5 -1.0253 -1.0252 1.1492
H6 1.4006 -0.3752 1.1492
H7 -0.3753 1.4004 1.1492
H8 -1.9833 -0.7091 -0.3156
H9 -0.7093 -1.9833 -0.3156
H10 1.6060 -1.3629 -0.3156
H11 2.0722 0.3776 -0.3156
H12 0.3774 2.0722 -0.3156
H13 -1.3631 1.6057 -0.3156

Atom - Atom Distances (Å)

  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13

Calculated geometries for N(CH3)3 (Trimethylamine).
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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