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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

MP2/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.6902 -0.2414 0.0056   2.6962 -0.1616 0.0013
H2 -2.7815 -0.8831 0.9074   2.8081 -0.7968 0.9053
H3 -3.5238 0.4915 0.0137   3.5078 0.5957 0.0050
H4 -2.7932 -0.8762 -0.8998   2.8162 -0.7964 -0.9019
C5 -1.3177 0.5090 -0.0003   1.3021 0.5478 -0.0048
H6 -1.2531 1.1633 -0.8999   1.2164 1.1965 -0.9067
H7 -1.2394 1.1555 0.9036   1.2063 1.1952 0.8968
N8 -0.2005 -0.4814 -0.0127   0.2146 -0.4753 -0.0113
H9 -0.4108 -1.4806 -0.0124   0.4545 -1.4678 -0.0076
N10 1.4920 1.2073 0.0045   -1.5271 1.1626 0.0028
H11 2.4813 1.4444 0.0064   -2.5230 1.3702 0.0058
H12 0.8018 1.9524 -0.0244   -0.8594 1.9277 -0.0302
C13 1.1736 -0.1709 -0.0017   -1.1680 -0.2056 0.0013
O14 2.0854 -1.0786 0.0051   -2.0526 -1.1398 0.0133
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 N8 H9 N10 H11 H12 C13 O14
C1 1.1105 1.1100 1.1105 1.5643 2.2042 2.2051 2.5013 2.5945 4.4261 5.4393 4.1241 3.8645 4.8485
H2 1.1105 1.7997 1.8072 2.2146 3.1289 2.5561 2.7694 2.6121 4.8423 5.8246 4.6635 4.1203 4.9538
H3 1.1100 1.7997 1.7997 2.2062 2.5382 2.5399 3.4630 3.6852 5.0667 6.0803 4.5659 4.7440 5.8249
H4 1.1105 1.8072 1.7997 2.2146 2.5556 3.1295 2.7685 2.6131 4.8499 5.8332 4.6573 4.1279 4.9659
C5 1.5643 2.2146 2.2062 2.2146 1.1142 1.1141 1.4931 2.1866 2.8952 3.9125 2.5645 2.5824 3.7552
H6 2.2042 3.1289 2.5382 2.5556 1.1142 1.8035 2.1448 2.9133 2.8906 3.8530 2.3689 2.9113 4.1220
H7 2.2051 2.5561 2.5399 3.1295 1.1141 1.8035 2.1444 2.9111 2.8761 3.8383 2.3797 2.8985 4.1052
N8 2.5013 2.7694 3.4630 2.7685 1.4931 2.1448 2.1444 1.0211 2.3910 3.3017 2.6322 1.4088 2.3627
H9 2.5945 2.6121 3.6852 2.6131 2.1866 2.9133 2.9111 1.0211 3.2933 4.1134 3.6409 2.0557 2.5285
N10 4.4261 4.8423 5.0667 4.8499 2.8952 2.8906 2.8761 2.3910 3.2933 1.0173 1.0161 1.4145 2.3616
H11 5.4393 5.8246 6.0803 5.8332 3.9125 3.8530 3.8383 3.3017 4.1134 1.0173 1.7549 2.0782 2.5538
H12 4.1241 4.6635 4.5659 4.6573 2.5645 2.3689 2.3797 2.6322 3.6409 1.0161 1.7549 2.1557 3.2917
C13 3.8645 4.1203 4.7440 4.1279 2.5824 2.9113 2.8985 1.4088 2.0557 1.4145 2.0782 2.1557 1.2866
O14 4.8485 4.9538 5.8249 4.9659 3.7552 4.1220 4.1052 2.3627 2.5285 2.3616 2.5538 3.2917 1.2866
Maximum atom distance is 6.0803Å 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 109.777 C5 N8 C13 125.701
N8 C13 N10 115.746 N8 C13 O14 122.396
N10 C13 O14 121.858
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.615 C1 C5 H7 109.692
H2 C1 H3 108.289 H2 C1 H4 108.917
H2 C1 C5 110.635 H3 C1 H4 108.283
H3 C1 C5 110.012 H4 C1 C5 110.636
C5 N8 H9 119.666 H6 C5 H7 108.068
H6 C5 N8 109.843 H7 C5 N8 109.821
H9 N8 C13 114.624 H11 N10 H12 119.324
H11 N10 C13 116.486 H12 N10 C13 124.156

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