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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

B3LYP/CEP-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0980   0.0980 0.0001 0.0000
O2 0.0000 0.0000 1.3713   1.3713 0.0015 0.0000
N3 0.0000 1.1816 -0.6558   -0.6558 -0.0007 1.1816
N4 -0.0000 -1.1816 -0.6558   -0.6558 -0.0007 -1.1816
C5 0.0000 2.5069 -0.0058   -0.0058 -0.0000 2.5069
C6 0.0000 -2.5069 -0.0058   -0.0058 -0.0000 -2.5069
H7 -0.0001 1.1353 -1.6717   -1.6717 -0.0019 1.1353
H8 0.0001 -1.1353 -1.6717   -1.6717 -0.0018 -1.1353
H9 0.8998 3.0864 -0.2815   -0.2825 0.8995 3.0864
H10 -0.8998 -3.0864 -0.2815   -0.2805 -0.9001 -3.0864
H11 0.0002 2.3446 1.0804   1.0804 0.0014 2.3446
H12 -0.0002 -2.3446 1.0804   1.0804 0.0010 -2.3446
H13 -0.9000 3.0863 -0.2812   -0.2802 -0.9003 3.0863
H14 0.9000 -3.0863 -0.2812   -0.2822 0.8997 -3.0863
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2733 1.4015 1.4015 2.5091 2.5091 2.1025 2.1025 3.2372 3.2372 2.5421 2.5421 3.2371 3.2371
O2 1.2733 2.3463 2.3463 2.8602 2.8602 3.2478 3.2478 3.6148 3.6148 2.3626 2.3626 3.6146 3.6146
N3 1.4015 2.3463 2.3632 1.4762 3.7454 1.0169 2.5298 2.1397 4.3778 2.0897 3.9305 2.1397 4.3778
N4 1.4015 2.3463 2.3632 3.7454 1.4762 2.5298 1.0169 4.3778 2.1397 3.9305 2.0897 4.3778 2.1397
C5 2.5091 2.8602 1.4762 3.7454 5.0139 2.1580 4.0051 1.1052 5.6720 1.0982 4.9717 1.1052 5.6719
C6 2.5091 2.8602 3.7454 1.4762 5.0139 4.0051 2.1580 5.6720 1.1052 4.9717 1.0982 5.6719 1.1052
H7 2.1025 3.2478 1.0169 2.5298 2.1580 4.0051 2.2705 2.5592 4.5348 3.0061 4.4366 2.5593 4.5349
H8 2.1025 3.2478 2.5298 1.0169 4.0051 2.1580 2.2705 4.5348 2.5592 4.4366 3.0061 4.5349 2.5593
H9 3.2372 3.6148 2.1397 4.3778 1.1052 5.6720 2.5592 4.5348 6.4298 1.7928 5.6711 1.7998 6.1727
H10 3.2372 3.6148 4.3778 2.1397 5.6720 1.1052 4.5348 2.5592 6.4298 5.6711 1.7928 6.1727 1.7998
H11 2.5421 2.3626 2.0897 3.9305 1.0982 4.9717 3.0061 4.4366 1.7928 5.6711 4.6893 1.7928 5.6708
H12 2.5421 2.3626 3.9305 2.0897 4.9717 1.0982 4.4366 3.0061 5.6711 1.7928 4.6893 5.6708 1.7928
H13 3.2371 3.6146 2.1397 4.3778 1.1052 5.6719 2.5593 4.5349 1.7998 6.1727 1.7928 5.6708 6.4297
H14 3.2371 3.6146 4.3778 2.1397 5.6719 1.1052 4.5349 2.5593 6.1727 1.7998 5.6708 1.7928 6.4297
Maximum atom distance is 6.4298Å 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 121.339 C1 N4 C6 121.339
O2 C1 N3 122.534 O2 C1 N4 122.534
N3 C1 N4 114.931
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 119.924 C1 N4 H8 119.924
N3 C5 H9 111.154 N3 C5 H11 107.627
N3 C5 H13 111.155 N4 C6 H10 111.154
N4 C6 H12 107.627 N4 C6 H14 111.155
C5 N3 H7 118.737 C6 N4 H8 118.737
H9 C5 H11 108.910 H9 C5 H13 109.027
H10 C6 H12 108.910 H10 C6 H14 109.027
H11 C5 H13 108.909 H12 C6 H14 108.909

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