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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

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.6297 -0.2155 -0.0034   2.6348 -0.1393 -0.0107
H2 -2.7095 -1.0405 0.7146   2.7409 -0.9537 0.7160
H3 -3.4439 0.4862 0.2027   3.4291 0.5879 0.1849
H4 -2.7714 -0.6215 -1.0107   2.7849 -0.5522 -1.0140
C5 -1.2786 0.4852 0.1161   1.2644 0.5232 0.1061
H6 -1.2512 1.3238 -0.5943   1.2103 1.3528 -0.6133
H7 -1.1621 0.9151 1.1222   1.1388 0.9606 1.1079
N8 -0.1951 -0.4449 -0.1902   0.2073 -0.4411 -0.1860
H9 -0.3897 -1.4270 -0.0415   0.4308 -1.4155 -0.0273
N10 1.4784 1.1752 0.0430   -1.5117 1.1323 0.0355
H11 2.4718 1.3314 -0.0669   -2.5095 1.2585 -0.0725
H12 0.8984 1.8359 -0.4582   -0.9528 1.8040 -0.4750
C13 1.1510 -0.1749 -0.0234   -1.1455 -0.2084 -0.0173
O14 1.9898 -1.0606 0.0784   -1.9580 -1.1168 0.0972
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 N8 H9 N10 H11 H12 C13 O14
C1 1.0966 1.0945 1.0953 1.5266 2.1491 2.1677 2.4525 2.5469 4.3373 5.3312 4.1064 3.7809 4.6969
H2 1.0966 1.7699 1.7765 2.1756 3.0708 2.5269 2.7378 2.4703 4.7852 5.7517 4.7610 4.0246 4.7422
H3 1.0945 1.7699 1.7754 2.1671 2.4789 2.4972 3.4024 3.6123 4.9729 5.9819 4.5951 4.6477 5.6510
H4 1.0953 1.7765 1.7754 2.1733 2.5038 3.0823 2.7096 2.6946 4.7328 5.6742 4.4511 4.0694 4.9040
C5 1.5266 2.1756 2.1671 2.1733 1.0994 1.1003 1.4604 2.1146 2.8429 3.8490 2.6256 2.5215 3.6157
H6 2.1491 3.0708 2.4789 2.5038 1.0994 1.7667 2.0992 2.9350 2.8069 3.7601 2.2140 2.8883 4.0794
H7 2.1677 2.5269 2.4972 3.0823 1.1003 1.7667 2.1229 2.7269 2.8643 3.8460 2.7552 2.8019 3.8636
N8 2.4525 2.7378 3.4024 2.7096 1.4604 2.0992 2.1229 1.0122 2.3408 3.2066 2.5436 1.3830 2.2859
H9 2.5469 2.4703 3.6123 2.6946 2.1146 2.9350 2.7269 1.0122 3.2044 3.9746 3.5327 1.9854 2.4106
N10 4.3373 4.7852 4.9729 4.7328 2.8429 2.8069 2.8643 2.3408 3.2044 1.0116 1.0120 1.3908 2.2938
H11 5.3312 5.7517 5.9819 5.6742 3.8490 3.7601 3.8460 3.2066 3.9746 1.0116 1.6979 2.0038 2.4444
H12 4.1064 4.7610 4.5951 4.4511 2.6256 2.2140 2.7552 2.5436 3.5327 1.0120 1.6979 2.0727 3.1415
C13 3.7809 4.0246 4.6477 4.0694 2.5215 2.8883 2.8019 1.3830 1.9854 1.3908 2.0038 2.0727 1.2241
O14 4.6969 4.7422 5.6510 4.9040 3.6157 4.0794 3.8636 2.2859 2.4106 2.2938 2.4444 3.1415 1.2241
Maximum atom distance is 5.9819Å 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 110.360 C5 N8 C13 124.926
N8 C13 N10 115.111 N8 C13 O14 122.396
N10 C13 O14 122.484
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 108.758 C1 C5 H7 110.160
H2 C1 H3 107.753 H2 C1 H4 108.286
H2 C1 C5 111.004 H3 C1 H4 108.340
H3 C1 C5 110.452 H4 C1 C5 110.897
C5 N8 H9 116.388 H6 C5 H7 106.871
H6 C5 N8 109.374 H7 C5 N8 111.222
H9 N8 C13 111.030 H11 N10 H12 114.086
H11 N10 C13 112.078 H12 N10 C13 118.376

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