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 NH2CONH2 (Urea)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.37470 0.34589 0.18068
Rotational Constants from 1997God/Bro:405
Calculated rotational constants for NH2CONH2 (Urea).

Point Group C2

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
rCO 1.221 1 2 1997God/Bro:405
rCN 1.378 1 3 1997God/Bro:405
rNH 0.998 4 8 1997God/Bro:405 pointing away from O
rNH 1.021 4 7 1997God/Bro:405
aNCN 114.71 3 1 4 1997God/Bro:405
aNCO 122.64 2 1 3 1997God/Bro:405
aHNC 119.21 1 3 6 1997God/Bro:405 pointing away from O
aHNC 112.78 1 3 5 1997God/Bro:405
aHNH 118.61 5 3 6 1997God/Bro:405
dNCNO 180 3 1 4 2 1997God/Bro:405
dHNCO 156.9 2 1 3 6 1997God/Bro:405 H pointing away from O
dHNCO 10.8 2 1 3 5 1997God/Bro:405
picture of Urea

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=O 1
C-N 2
H-N 4

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.1360
O2 0.0000 0.0000 1.3571
N3 -0.1024 1.1558 -0.6072
N4 0.1024 -1.1558 -0.6072
H5 0.0000 1.9999 -0.0416
H6 0.2399 1.1640 -1.5444
H7 0.0000 -1.9999 -0.0416
H8 -0.2399 -1.1640 -1.5444

Atom - Atom Distances (Å)

  C1 O2 N3 N4 H5 H6 H7 H8

Calculated geometries for NH2CONH2 (Urea).
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squib reference DOI
1997God/Bro:405 Godfrey, P., Brown, R., Hunter, A., The Shape of Urea, J. of Mol. Struct., V413-414,(1997), pgs. 405-414 10.1016/S0022-2860(97)00176-2

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