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Geometry for NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-) 1A C2

1910171554
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) INChIKey=MGJKQDOBUOMPEZ-UHFFFAOYSA-N

wB97X-D/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0942   0.0000 0.0942 0.0000
O2 0.0000 0.0000 1.3096   0.0000 1.3096 0.0000
N3 0.0000 1.1555 -0.6558   1.1533 -0.6558 0.0717
N4 0.0000 -1.1555 -0.6558   -1.1533 -0.6558 -0.0717
C5 -0.1716 2.4278 0.0149   2.4337 0.0149 -0.0206
C6 0.1716 -2.4278 0.0149   -2.4337 0.0149 0.0206
H7 -0.3729 1.0876 -1.5871   1.1086 -1.5871 -0.3047
H8 0.3729 -1.0876 -1.5871   -1.1086 -1.5871 0.3047
H9 0.0326 3.2286 -0.6951   3.2203 -0.6951 0.2329
H10 -0.0326 -3.2286 -0.6951   -3.2203 -0.6951 -0.2329
H11 0.5388 2.4988 0.8361   2.4605 0.8361 0.6928
H12 -0.5388 -2.4988 0.8361   -2.4605 0.8361 -0.6928
H13 -1.1775 2.5564 0.4261   2.6245 0.4261 -1.0166
H14 1.1775 -2.5564 0.4261   -2.6245 0.4261 1.0166
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2154 1.3776 1.3776 2.4351 2.4351 2.0369 2.0369 3.3238 3.3238 2.6617 2.6617 2.8341 2.8341
O2 1.2154 2.2799 2.2799 2.7568 2.7568 3.1166 3.1166 3.8005 3.8005 2.5997 2.5997 2.9500 2.9500
N3 1.3776 2.2799 2.3110 1.4484 3.6495 1.0055 2.4572 2.0737 4.3844 2.0786 3.9837 2.1259 4.0417
N4 1.3776 2.2799 2.3110 3.6495 1.4484 2.4572 1.0055 4.3844 2.0737 3.9837 2.0786 4.0417 2.1259
C5 2.4351 2.7568 1.4484 3.6495 4.8676 2.0984 3.9014 1.0896 5.7024 1.0882 5.0080 1.0943 5.1799
C6 2.4351 2.7568 3.6495 1.4484 4.8676 3.9014 2.0984 5.7024 1.0896 5.0080 1.0882 5.1799 1.0943
H7 2.0369 3.1166 1.0055 2.4572 2.0984 3.9014 2.2994 2.3546 4.4205 2.9487 4.3315 2.6188 4.4425
H8 2.0369 3.1166 2.4572 1.0055 3.9014 2.0984 2.2994 4.4205 2.3546 4.3315 2.9487 4.4425 2.6188
H9 3.3238 3.8005 2.0737 4.3844 1.0896 5.7024 2.3546 4.4205 6.4575 1.7702 5.9560 1.7814 6.0028
H10 3.3238 3.8005 4.3844 2.0737 5.7024 1.0896 4.4205 2.3546 6.4575 5.9560 1.7702 6.0028 1.7814
H11 2.6617 2.5997 2.0786 3.9837 1.0882 5.0080 2.9487 4.3315 1.7702 5.9560 5.1124 1.7656 5.1118
H12 2.6617 2.5997 3.9837 2.0786 5.0080 1.0882 4.3315 2.9487 5.9560 1.7702 5.1124 5.1118 1.7656
H13 2.8341 2.9500 2.1259 4.0417 1.0943 5.1799 2.6188 4.4425 1.7814 6.0028 1.7656 5.1118 5.6291
H14 2.8341 2.9500 4.0417 2.1259 5.1799 1.0943 4.4425 2.6188 6.0028 1.7814 5.1118 1.7656 5.6291
Maximum atom distance is 6.4575Å between atoms H9 and H10.
picture of Urea, N,N'-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 C5 118.993 C1 N4 C6 118.993
O2 C1 N3 122.986 O2 C1 N4 122.986
N3 C1 N4 114.029
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.590 C1 N4 H8 116.590
N3 C5 H9 108.762 N3 C5 H11 109.232
N3 C5 H13 112.716 N4 C6 H10 108.762
N4 C6 H12 109.232 N4 C6 H14 112.716
C5 N3 H7 116.378 C6 N4 H8 116.378
H9 C5 H11 108.753 H9 C5 H13 109.314
H10 C6 H12 108.753 H10 C6 H14 109.314
H11 C5 H13 107.992 H12 C6 H14 107.992

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