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
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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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 CHONH2 (formamide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
2.42556 0.37939 0.32802
Rotational Constants from 1974Hir/Sug:251
Calculated rotational constants for CHONH2 (formamide).

Point Group C1

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 1.350 1 3 1974Hir/Sug:251
rNH 1.001 3 6 1974Hir/Sug:251 cis
rNH 1.001 3 5 1974Hir/Sug:251 trans
rCO 1.210 1 2 1974Hir/Sug:251
rCH 1.090 1 4 1974Hir/Sug:251
aHNH 121.6 5 3 6 1974Hir/Sug:251
aHNC 118.5 1 3 6 1974Hir/Sug:251 cis H
aHNC 120 1 3 5 1974Hir/Sug:251 trans
aNCO 124.7 2 1 3 1974Hir/Sug:251
aHCN 112.7 3 1 4 1974Hir/Sug:251
aHCO 122.5 2 1 4 1974Hir/Sug:251
picture of formamide

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 2
C=O 1
H-C 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.4165 0.0000
O2 1.1942 0.2217 0.0000
N3 -0.9373 -0.5551 0.0000
H4 -0.4299 1.4182 0.0000
H5 -0.6608 -1.5171 0.0000
H6 -1.9020 -0.2881 0.0000

Atom - Atom Distances (Å)

  C1 O2 N3 H4 H5 H6

Calculated geometries for CHONH2 (formamide).
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squib reference DOI
1974Hir/Sug:251 E Hirota, R Sugisaki "Molecular Structure and Internal Motion of Formamide from Microwave Spectrum" J. Mol. Spec. 49, 251, 1974 10.1016/0022-2852(74)90274-4

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