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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

PBEPBE/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.6332 -0.2203 0.0099   2.6385 -0.1446 0.0023
H2 -2.7047 -1.0347 0.7525   2.7359 -0.9476 0.7543
H3 -3.4535 0.4881 0.2095   3.4388 0.5893 0.1902
H4 -2.7857 -0.6527 -0.9934   2.7998 -0.5846 -0.9964
C5 -1.2810 0.4855 0.0998   1.2668 0.5232 0.0890
H6 -1.2637 1.3165 -0.6342   1.2231 1.3445 -0.6549
H7 -1.1520 0.9423 1.1026   1.1284 0.9882 1.0867
N8 -0.1964 -0.4480 -0.2001   0.2085 -0.4445 -0.1955
H9 -0.3929 -1.4358 -0.0400   0.4338 -1.4244 -0.0244
N10 1.4711 1.1852 0.0549   -1.5044 1.1431 0.0465
H11 2.4702 1.3440 -0.0689   -2.5080 1.2717 -0.0754
H12 0.8858 1.8425 -0.4616   -0.9400 1.8107 -0.4802
C13 1.1550 -0.1748 -0.0240   -1.1495 -0.2081 -0.0174
O14 2.0036 -1.0642 0.0794   -1.9719 -1.1201 0.1000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 N8 H9 N10 H11 H12 C13 O14
C1 1.1044 1.1020 1.1031 1.5280 2.1569 2.1771 2.4564 2.5494 4.3386 5.3384 4.1062 3.7886 4.7135
H2 1.1044 1.7817 1.7890 2.1826 3.0867 2.5381 2.7464 2.4766 4.7804 5.7543 4.7586 4.0298 4.7562
H3 1.1020 1.7817 1.7873 2.1753 2.4887 2.5101 3.4136 3.6237 4.9761 5.9917 4.5951 4.6617 5.6750
H4 1.1031 1.7890 1.7873 2.1806 2.5147 3.0994 2.7158 2.6922 4.7537 5.6979 4.4709 4.0862 4.9252
C5 1.5280 2.1826 2.1753 2.1806 1.1089 1.1095 1.4620 2.1212 2.8400 3.8519 2.6176 2.5268 3.6318
H6 2.1569 3.0867 2.4887 2.5147 1.1089 1.7801 2.1074 2.9474 2.8234 3.7766 2.2197 2.9063 4.1052
H7 2.1771 2.5381 2.5101 3.0994 1.1095 1.7801 2.1314 2.7454 2.8350 3.8281 2.7221 2.7998 3.8769
N8 2.4564 2.7464 3.4136 2.7158 1.4620 2.1074 2.1314 1.0199 2.3480 3.2154 2.5467 1.3899 2.3017
H9 2.5494 2.4766 3.6237 2.6922 2.1212 2.9474 2.7454 1.0199 3.2177 3.9907 3.5440 1.9966 2.4280
N10 4.3386 4.7804 4.9761 4.7537 2.8400 2.8234 2.8350 2.3480 3.2177 1.0192 1.0205 1.3985 2.3117
H11 5.3384 5.7543 5.9917 5.6979 3.8519 3.7766 3.8281 3.2154 3.9907 1.0192 1.7068 2.0096 2.4574
H12 4.1062 4.7586 4.5951 4.4709 2.6176 2.2197 2.7221 2.5467 3.5440 1.0205 1.7068 2.0817 3.1609
C13 3.7886 4.0298 4.6617 4.0862 2.5268 2.9063 2.7998 1.3899 1.9966 1.3985 2.0096 2.0817 1.2337
O14 4.7135 4.7562 5.6750 4.9252 3.6318 4.1052 3.8769 2.3017 2.4280 2.3117 2.4574 3.1609 1.2337
Maximum atom distance is 5.9917Å 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 110.460 C5 N8 C13 124.735
N8 C13 N10 114.715 N8 C13 O14 122.530
N10 C13 O14 122.742
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 108.723 C1 C5 H7 110.256
H2 C1 H3 107.702 H2 C1 H4 108.269
H2 C1 C5 110.996 H3 C1 H4 108.290
H3 C1 C5 110.560 H4 C1 C5 110.908
C5 N8 H9 116.319 H6 C5 H7 106.728
H6 C5 N8 109.340 H7 C5 N8 111.227
H9 N8 C13 110.963 H11 N10 H12 113.603
H11 N10 C13 111.485 H12 N10 C13 117.912

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