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
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 C3H7NO (dimethylformamide)

No experimental rotational constants available.
Calculated rotational constants for C3H7NO (dimethylformamide).

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 1.112 4 7 1995Kuchitsu(II/23
rCN 1.391 1 3 1995Kuchitsu(II/23
rCN 1.453 3 4 1995Kuchitsu(II/23
rCO 1.224 1 2 1995Kuchitsu(II/23
aCNC 120.8 1 3 4 1995Kuchitsu(II/23
aCNC 122.3 1 3 5 1995Kuchitsu(II/23
aCNC 113.9 4 3 5 1995Kuchitsu(II/23
aNCO 123.5 2 1 3 1995Kuchitsu(II/23
aHCN 117 3 1 6 1995Kuchitsu(II/23
dCNCO -16.3 2 1 3 4 1995Kuchitsu(II/23
dCNCO -168.6 2 1 3 5 1995Kuchitsu(II/23
aHCN 110.1 3 4 7 1995Kuchitsu(II/23
picture of dimethylformamide

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-N 3
C=O 1
H-C 7

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C3H7NO (dimethylformamide).
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