return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.6225 -0.2241 0.0248   2.6279 -0.1477 0.0178
H2 -2.6817 -0.9816 0.8136   2.7117 -0.8945 0.8146
H3 -3.4398 0.4851 0.1782   3.4249 0.5866 0.1605
H4 -2.7746 -0.7195 -0.9391   2.7912 -0.6491 -0.9412
C5 -1.2771 0.4952 0.0610   1.2624 0.5326 0.0510
H6 -1.2704 1.2722 -0.7175   1.2306 1.3005 -0.7358
H7 -1.1523 1.0094 1.0246   1.1259 1.0535 1.0094
N8 -0.1917 -0.4451 -0.1716   0.2040 -0.4412 -0.1675
H9 -0.3974 -1.4258 -0.0604   0.4384 -1.4143 -0.0463
N10 1.4720 1.1712 0.0617   -1.5052 1.1286 0.0543
H11 2.4598 1.3365 -0.0560   -2.4977 1.2640 -0.0617
H12 0.8783 1.8384 -0.4062   -0.9326 1.8076 -0.4230
C13 1.1510 -0.1776 -0.0183   -1.1454 -0.2111 -0.0122
O14 1.9885 -1.0573 0.0659   -1.9567 -1.1137 0.0845
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 N8 H9 N10 H11 H12 C13 O14
C1 1.0952 1.0930 1.0944 1.5260 2.1489 2.1638 2.4487 2.5303 4.3258 5.3171 4.0859 3.7739 4.6858
H2 1.0952 1.7691 1.7746 2.1726 3.0685 2.5194 2.7310 2.4858 4.7385 5.7066 4.7025 4.0035 4.7303
H3 1.0930 1.7691 1.7726 2.1659 2.4755 2.4947 3.3968 3.6007 4.9609 5.9653 4.5627 4.6425 5.6443
H4 1.0944 1.7746 1.7726 2.1721 2.5057 3.0784 2.7084 2.6309 4.7550 5.6926 4.4911 4.0683 4.8796
C5 1.5260 2.1726 2.1659 2.1721 1.0999 1.0993 1.4548 2.1164 2.8310 3.8322 2.5823 2.5208 3.6158
H6 2.1489 3.0685 2.4755 2.5057 1.0999 1.7657 2.1002 2.9109 2.8528 3.7889 2.2437 2.9075 4.0817
H7 2.1638 2.5194 2.4947 3.0784 1.0993 1.7657 2.1140 2.7708 2.8001 3.7844 2.6187 2.7931 3.8800
N8 2.4487 2.7310 3.3968 2.7084 1.4548 2.1002 2.1140 1.0082 2.3313 3.1966 2.5326 1.3776 2.2769
H9 2.5303 2.4858 3.6007 2.6309 2.1164 2.9109 2.7708 1.0082 3.2022 3.9742 3.5217 1.9893 2.4175
N10 4.3258 4.7385 4.9609 4.7550 2.8310 2.8528 2.8001 2.3313 3.2022 1.0084 1.0083 1.3888 2.2875
H11 5.3171 5.7066 5.9653 5.6926 3.8322 3.7889 3.7844 3.1966 3.9742 1.0084 1.6958 2.0018 2.4428
H12 4.0859 4.7025 4.5627 4.4911 2.5823 2.2437 2.6187 2.5326 3.5217 1.0083 1.6958 2.0710 3.1369
C13 3.7739 4.0035 4.6425 4.0683 2.5208 2.9075 2.7931 1.3776 1.9893 1.3888 2.0018 2.0710 1.2175
O14 4.6858 4.7303 5.6443 4.8796 3.6158 4.0817 3.8800 2.2769 2.4175 2.2875 2.4428 3.1369 1.2175
Maximum atom distance is 5.9653Å 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 110.442 C5 N8 C13 125.550
N8 C13 N10 114.698 N8 C13 O14 122.561
N10 C13 O14 122.727
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 108.655 C1 C5 H7 109.940
H2 C1 H3 107.829 H2 C1 H4 108.309
H2 C1 C5 110.871 H3 C1 H4 108.341
H3 C1 C5 110.574 H4 C1 C5 110.813
C5 N8 H9 116.868 H6 C5 H7 106.919
H6 C5 N8 109.663 H7 C5 N8 111.127
H9 N8 C13 111.658 H11 N10 H12 115.055
H11 N10 C13 112.930 H12 N10 C13 119.669

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