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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

HF/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.6206 -0.2324 0.0009   2.6262 0.1561 0.0009
H2 2.7135 -0.8595 -0.8780   2.7373 0.7803 -0.8779
H3 3.4446 0.4700 0.0008   3.4295 -0.5700 0.0007
H4 2.7120 -0.8575 0.8813   2.7358 0.7782 0.8814
C5 1.2882 0.5087 -0.0009   1.2729 -0.5459 -0.0010
H6 1.2309 1.1481 0.8751   1.1970 -1.1835 0.8750
H7 1.2323 1.1467 -0.8781   1.1984 -1.1820 -0.8782
N8 0.1906 -0.4441 -0.0009   0.2034 0.4384 -0.0008
H9 0.3989 -1.4145 -0.0007   0.4399 1.4023 -0.0006
N10 -1.4917 1.1491 0.0006   -1.5245 -1.1052 0.0005
H11 -2.4604 1.3556 0.0003   -2.4988 -1.2834 0.0001
H12 -0.8457 1.8969 0.0001   -0.9006 -1.8715 -0.0001
C13 -1.1404 -0.1648 -0.0001   -1.1351 0.1979 -0.0001
O14 -1.9911 -1.0611 0.0002   -1.9594 1.1186 0.0003
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 N8 H9 N10 H11 H12 C13 O14
C1 1.0837 1.0828 1.0837 1.5246 2.1451 2.1451 2.4392 2.5166 4.3381 5.3233 4.0681 3.7616 4.6855
H2 1.0837 1.7534 1.7593 2.1616 3.0499 2.4937 2.7031 2.5367 4.7423 5.6962 4.5866 4.0132 4.7901
H3 1.0828 1.7534 1.7534 2.1567 2.4748 2.4748 3.3799 3.5815 4.9828 5.9710 4.5214 4.6287 5.6472
H4 1.0837 1.7593 1.7534 2.1615 2.4933 3.0499 2.7031 2.5374 4.7406 5.6945 4.5849 4.0122 4.7892
C5 1.5246 2.1616 2.1567 2.1615 1.0861 1.0861 1.4535 2.1188 2.8527 3.8431 2.5458 2.5203 3.6357
H6 2.1451 3.0499 2.4748 2.4933 1.0861 1.7532 2.0940 2.8331 2.8596 3.7992 2.3746 2.8483 4.0034
H7 2.1451 2.4937 2.4748 3.0499 1.0861 1.7532 2.0941 2.8327 2.8622 3.8015 2.3775 2.8497 4.0045
N8 2.4392 2.7031 3.3799 2.7031 1.4535 2.0940 2.0941 0.9925 2.3170 3.2042 2.5601 1.3600 2.2673
H9 2.5166 2.5367 3.5815 2.5374 2.1188 2.8331 2.8327 0.9925 3.1853 3.9811 3.5376 1.9828 2.4160
N10 4.3381 4.7423 4.9828 4.7406 2.8527 2.8596 2.8622 2.3170 3.1853 0.9905 0.9882 1.3600 2.2659
H11 5.3233 5.6962 5.9710 5.6945 3.8431 3.7992 3.8015 3.2042 3.9811 0.9905 1.7030 2.0134 2.4619
H12 4.0681 4.5866 4.5214 4.5849 2.5458 2.3746 2.3775 2.5601 3.5376 0.9882 1.7030 2.0826 3.1720
C13 3.7616 4.0132 4.6287 4.0122 2.5203 2.8483 2.8497 1.3600 1.9828 1.3600 2.0134 2.0826 1.2358
O14 4.6855 4.7901 5.6472 4.7892 3.6357 4.0034 4.0045 2.2673 2.4160 2.2659 2.4619 3.1720 1.2358
Maximum atom distance is 5.9710Å 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 109.957 C5 N8 C13 127.189
N8 C13 N10 116.820 N8 C13 O14 121.651
N10 C13 O14 121.529
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.352 C1 C5 H7 109.360
H2 C1 H3 108.063 H2 C1 H4 108.535
H2 C1 C5 110.808 H3 C1 H4 108.064
H3 C1 C5 110.473 H4 C1 C5 110.801
C5 N8 H9 118.843 H6 C5 H7 107.628
H6 C5 N8 110.246 H7 C5 N8 110.257
H9 N8 C13 113.968 H11 N10 H12 118.784
H11 N10 C13 117.003 H12 N10 C13 124.212

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