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

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
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
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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

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


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