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Geometry for NH2CONHC2H5 (Urea, ethyl-) 1A C1

1910171554
InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6) INChIKey=RYECOJGRJDOGPP-UHFFFAOYSA-N

BLYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.6474 -0.2220 0.0059   2.6526 -0.1463 -0.0000
H2 -2.7212 -1.0222 0.7603   2.7514 -0.9353 0.7634
H3 -3.4673 0.4882 0.1877   3.4525 0.5890 0.1711
H4 -2.7927 -0.6716 -0.9887   2.8079 -0.6031 -0.9898
C5 -1.2892 0.4919 0.0934   1.2748 0.5295 0.0836
H6 -1.2667 1.3090 -0.6526   1.2269 1.3370 -0.6716
H7 -1.1715 0.9644 1.0874   1.1466 1.0100 1.0725
N8 -0.1945 -0.4490 -0.1798   0.2067 -0.4453 -0.1752
H9 -0.3962 -1.4347 -0.0324   0.4369 -1.4230 -0.0171
N10 1.4838 1.1863 0.0561   -1.5169 1.1441 0.0472
H11 2.4783 1.3448 -0.0855   -2.5159 1.2725 -0.0931
H12 0.8920 1.8452 -0.4452   -0.9456 1.8137 -0.4636
C13 1.1626 -0.1788 -0.0213   -1.1570 -0.2121 -0.0155
O14 2.0080 -1.0664 0.0709   -1.9765 -1.1223 0.0895
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 N8 H9 N10 H11 H12 C13 O14
C1 1.1023 1.0999 1.1011 1.5369 2.1643 2.1807 2.4704 2.5573 4.3649 5.3606 4.1236 3.8103 4.7318
H2 1.1023 1.7793 1.7852 2.1882 3.0898 2.5407 2.7562 2.4908 4.8015 5.7752 4.7676 4.0504 4.7794
H3 1.0999 1.7793 1.7844 2.1802 2.4945 2.5114 3.4241 3.6301 5.0017 6.0132 4.6093 4.6823 5.6929
H4 1.1011 1.7852 1.7844 2.1875 2.5228 3.1008 2.7303 2.6907 4.7782 5.7153 4.4951 4.1015 4.9320
C5 1.5369 2.1882 2.1802 2.1875 1.1066 1.1069 1.4691 2.1272 2.8588 3.8669 2.6228 2.5444 3.6469
H6 2.1643 3.0898 2.4945 2.5228 1.1066 1.7763 2.1128 2.9445 2.8429 3.7878 2.2339 2.9178 4.1097
H7 2.1807 2.5407 2.5114 3.1008 1.1069 1.7763 2.1350 2.7587 2.8571 3.8524 2.7171 2.8256 3.9072
N8 2.4704 2.7562 3.4241 2.7303 1.4691 2.1128 2.1350 1.0168 2.3551 3.2203 2.5523 1.3927 2.3011
H9 2.5573 2.4908 3.6301 2.6907 2.1272 2.9445 2.7587 1.0168 3.2267 3.9989 3.5479 2.0018 2.4344
N10 4.3649 4.8015 5.0017 4.7782 2.8588 2.8429 2.8571 2.3551 3.2267 1.0170 1.0177 1.4045 2.3129
H11 5.3606 5.7752 6.0132 5.7153 3.8669 3.7878 3.8524 3.2203 3.9989 1.0170 1.7018 2.0141 2.4616
H12 4.1236 4.7676 4.6093 4.4951 2.6228 2.2339 2.7171 2.5523 3.5479 1.0177 1.7018 2.0856 3.1606
C13 3.8103 4.0504 4.6823 4.1015 2.5444 2.9178 2.8256 1.3927 2.0018 1.4045 2.0141 2.0856 1.2292
O14 4.7318 4.7794 5.6929 4.9320 3.6469 4.1097 3.9072 2.3011 2.4344 2.3129 2.4616 3.1606 1.2292
Maximum atom distance is 6.0132Å between atoms H3 and H11.
picture of Urea, ethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 N8 110.514 C5 N8 C13 125.497
N8 C13 N10 114.685 N8 C13 O14 122.589
N10 C13 O14 122.710
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 108.820 C1 C5 H7 110.082
H2 C1 H3 107.799 H2 C1 H4 108.240
H2 C1 C5 110.942 H3 C1 H4 108.338
H3 C1 C5 110.452 H4 C1 C5 110.960
C5 N8 H9 116.490 H6 C5 H7 106.735
H6 C5 N8 109.417 H7 C5 N8 111.171
H9 N8 C13 111.399 H11 N10 H12 113.525
H11 N10 C13 111.556 H12 N10 C13 117.981

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.