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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

LSDA/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.5939 -0.2285 0.0414   2.5996 -0.1514 0.0347
H2 -2.6550 -0.8914 0.9219   2.6832 -0.8021 0.9223
H3 -3.4257 0.4904 0.1026   3.4100 0.5925 0.0850
H4 -2.7429 -0.8413 -0.8645   2.7638 -0.7696 -0.8648
C5 -1.2666 0.4845 -0.0029   1.2517 0.5216 -0.0128
H6 -1.2552 1.1741 -0.8757   1.2171 1.2008 -0.8932
H7 -1.1439 1.1103 0.9063   1.1135 1.1537 0.8898
N8 -0.1912 -0.4618 -0.0993   0.2044 -0.4570 -0.0949
H9 -0.3947 -1.4609 -0.0787   0.4375 -1.4494 -0.0638
N10 1.4325 1.1706 0.0626   -1.4663 1.1284 0.0546
H11 2.4234 1.3834 -0.0312   -2.4633 1.3108 -0.0380
H12 0.7725 1.8731 -0.2679   -0.8284 1.8463 -0.2861
C13 1.1391 -0.1696 -0.0097   -1.1336 -0.2033 -0.0038
O14 2.0076 -1.0397 0.0340   -1.9759 -1.0981 0.0527
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 N8 H9 N10 H11 H12 C13 O14
C1 1.1038 1.1011 1.1037 1.5073 2.1449 2.1547 2.4181 2.5238 4.2626 5.2704 3.9806 3.7338 4.6724
H2 1.1038 1.7816 1.7892 2.1624 3.0752 2.5080 2.7015 2.5366 4.6581 5.6456 4.5613 3.9729 4.7487
H3 1.1011 1.7816 1.7818 2.1617 2.4771 2.4973 3.3778 3.6093 4.9057 5.9184 4.4355 4.6136 5.6450
H4 1.1037 1.7892 1.7818 2.1632 2.5050 3.0823 2.6908 2.5525 4.7266 5.6863 4.4812 4.0314 4.8388
C5 1.5073 2.1624 2.1617 2.1632 1.1125 1.1105 1.4357 2.1332 2.7857 3.7980 2.4812 2.4931 3.6118
H6 2.1449 3.0752 2.4771 2.5050 1.1125 1.7866 2.1002 2.8842 2.8467 3.7800 2.2292 2.8789 4.0465
H7 2.1547 2.5080 2.4973 3.0823 1.1105 1.7866 2.0953 2.8535 2.7117 3.6985 2.3735 2.7730 3.9135
N8 2.4181 2.7015 3.3778 2.6908 1.4357 2.1002 2.0953 1.0198 2.3081 3.2008 2.5315 1.3650 2.2774
H9 2.5238 2.5366 3.6093 2.5525 2.1332 2.8842 2.8535 1.0198 3.2068 4.0043 3.5375 2.0062 2.4416
N10 4.2626 4.6581 4.9057 4.7266 2.7857 2.8467 2.7117 2.3081 3.2068 1.0178 1.0190 1.3739 2.2841
H11 5.2704 5.6456 5.9184 5.6863 3.7980 3.7800 3.6985 3.2008 4.0043 1.0178 1.7382 2.0154 2.4594
H12 3.9806 4.5613 4.4355 4.4812 2.4812 2.2292 2.3735 2.5315 3.5375 1.0190 1.7382 2.0914 3.1782
C13 3.7338 3.9729 4.6136 4.0314 2.4931 2.8789 2.7730 1.3650 2.0062 1.3739 2.0154 2.0914 1.2301
O14 4.6724 4.7487 5.6450 4.8388 3.6118 4.0465 3.9135 2.2774 2.4416 2.2841 2.4594 3.1782 1.2301
Maximum atom distance is 5.9184Å 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 110.473 C5 N8 C13 125.771
N8 C13 N10 114.858 N8 C13 O14 122.618
N10 C13 O14 122.505
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 108.985 C1 C5 H7 109.866
H2 C1 H3 107.809 H2 C1 H4 108.292
H2 C1 C5 110.870 H3 C1 H4 107.825
H3 C1 C5 110.975 H4 C1 C5 110.939
C5 N8 H9 119.659 H6 C5 H7 106.971
H6 C5 N8 110.375 H7 C5 N8 110.101
H9 N8 C13 113.759 H11 N10 H12 117.165
H11 N10 C13 114.017 H12 N10 C13 121.142

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