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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

B3LYP/SDD


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.6536 -0.2337 0.0004   2.6592 0.1568 0.0004
H2 2.7561 -0.8673 -0.8898   2.7801 0.7872 -0.8898
H3 3.4792 0.4872 0.0002   3.4637 -0.5877 0.0002
H4 2.7556 -0.8663 0.8914   2.7795 0.7861 0.8914
C5 1.3028 0.5005 -0.0004   1.2877 -0.5379 -0.0005
H6 1.2454 1.1500 0.8883   1.2116 -1.1855 0.8883
H7 1.2460 1.1491 -0.8899   1.2122 -1.1846 -0.8899
N8 0.1958 -0.4633 -0.0003   0.2092 0.4575 -0.0003
H9 0.4060 -1.4538 -0.0005   0.4479 1.4415 -0.0005
N10 -1.4902 1.1814 0.0001   -1.5237 -1.1378 0.0001
H11 -2.4750 1.4023 0.0004   -2.5146 -1.3300 0.0004
H12 -0.8148 1.9305 0.0004   -0.8703 -1.9061 0.0004
C13 -1.1582 -0.1678 -0.0000   -1.1528 0.2012 -0.0000
O14 -2.0409 -1.0690 0.0001   -2.0091 1.1276 0.0001
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 N8 H9 N10 H11 H12 C13 O14
C1 1.0975 1.0961 1.0975 1.5374 2.1647 2.1647 2.4685 2.5574 4.3787 5.3832 4.0882 3.8123 4.7682
H2 1.0975 1.7748 1.7812 2.1850 3.0844 2.5192 2.7404 2.5802 4.7979 5.7713 4.6229 4.0746 4.8830
H3 1.0961 1.7748 1.7748 2.1765 2.4936 2.4935 3.4182 3.6349 5.0177 6.0241 4.5301 4.6834 5.7353
H4 1.0975 1.7812 1.7748 2.1849 2.5191 3.0844 2.7404 2.5809 4.7973 5.7705 4.6220 4.0743 4.8828
C5 1.5374 2.1850 2.1765 2.1849 1.1023 1.1023 1.4677 2.1502 2.8747 3.8839 2.5552 2.5500 3.6937
H6 2.1647 3.0844 2.4936 2.5191 1.1023 1.7782 2.1199 2.8765 2.8763 3.8332 2.3752 2.8814 4.0635
H7 2.1647 2.5192 2.4935 3.0844 1.1023 1.7782 2.1199 2.8760 2.8774 3.8344 2.3769 2.8820 4.0639
N8 2.4685 2.7404 3.4182 2.7404 1.4677 2.1199 2.1199 1.0126 2.3554 3.2579 2.5984 1.3859 2.3173
H9 2.5574 2.5802 3.6349 2.5809 2.1502 2.8765 2.8760 1.0126 3.2466 4.0568 3.5978 2.0250 2.4770
N10 4.3787 4.7979 5.0177 4.7973 2.8747 2.8763 2.8774 2.3554 3.2466 1.0093 1.0086 1.3894 2.3168
H11 5.3832 5.7713 6.0241 5.7705 3.8839 3.8332 3.8344 3.2579 4.0568 1.0093 1.7422 2.0492 2.5091
H12 4.0882 4.6229 4.5301 4.6220 2.5552 2.3752 2.3769 2.5984 3.5978 1.0086 1.7422 2.1261 3.2404
C13 3.8123 4.0746 4.6834 4.0743 2.5500 2.8814 2.8820 1.3859 2.0250 1.3894 2.0492 2.1261 1.2615
O14 4.7682 4.8830 5.7353 4.8828 3.6937 4.0635 4.0639 2.3173 2.4770 2.3168 2.5091 3.2404 1.2615
Maximum atom distance is 6.0241Å 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 110.431 C5 N8 C13 126.639
N8 C13 N10 116.140 N8 C13 O14 122.091
N10 C13 O14 121.770
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.066 C1 C5 H7 109.068
H2 C1 H3 108.012 H2 C1 H4 108.486
H2 C1 C5 110.936 H3 C1 H4 108.016
H3 C1 C5 110.351 H4 C1 C5 110.935
C5 N8 H9 119.065 H6 C5 H7 107.528
H6 C5 N8 110.340 H7 C5 N8 110.343
H9 N8 C13 114.296 H11 N10 H12 119.401
H11 N10 C13 116.464 H12 N10 C13 124.135

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