National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
A B C
0.37470 0.34589 0.18068
Rotational Constants from 1997God/Bro:405
Calculated rotational constants for NH2CONH2 (Urea).

Point Group C2v

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
C11.22111.37791.37792.00782.05822.00782.0582
O21.22112.28142.28142.44053.13552.44053.1355
N31.37792.28142.32061.02120.99783.20762.5057
N41.37792.28142.32063.20762.50571.02120.9978
H52.00782.44051.02123.20761.73633.99983.5108
H62.05823.13550.99782.50571.73633.51082.3769
H72.00782.44053.20761.02123.99983.51081.7363
H82.05823.13552.50570.99783.51082.37691.7363

Calculated geometries for NH2CONH2 (Urea).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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

Got a better number? Please email us at cccbdb@nist.gov

Browse
PreviousNext