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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

HF/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0978   0.0000 0.0978 0.0000
O2 0.0000 0.0000 1.2931   0.0000 1.2931 0.0000
N3 0.0000 1.1488 -0.6471   1.1452 -0.6471 0.0911
N4 0.0000 -1.1488 -0.6471   -1.1452 -0.6471 -0.0911
C5 -0.2210 2.4166 0.0142   2.4266 0.0142 -0.0286
C6 0.2210 -2.4166 0.0142   -2.4266 0.0142 0.0286
H7 -0.3577 1.0706 -1.5698   1.0956 -1.5698 -0.2717
H8 0.3577 -1.0706 -1.5698   -1.0956 -1.5698 0.2717
H9 -0.0087 3.2156 -0.6864   3.2062 -0.6864 0.2464
H10 0.0087 -3.2156 -0.6864   -3.2062 -0.6864 -0.2464
H11 0.4503 2.5024 0.8560   2.4588 0.8560 0.6475
H12 -0.4503 -2.5024 0.8560   -2.4588 0.8560 -0.6475
H13 -1.2389 2.5281 0.3792   2.6184 0.3792 -1.0344
H14 1.2389 -2.5281 0.3792   -2.6184 0.3792 1.0344
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.1953 1.3692 1.3692 2.4282 2.4282 2.0137 2.0137 3.3099 3.3099 2.6533 2.6533 2.8294 2.8294
O2 1.1953 2.2548 2.2548 2.7430 2.7430 3.0774 3.0774 3.7761 3.7761 2.5799 2.5799 2.9599 2.9599
N3 1.3692 2.2548 2.2976 1.4470 3.6330 0.9927 2.4300 2.0672 4.3646 2.0723 3.9741 2.1191 4.0135
N4 1.3692 2.2548 2.2976 3.6330 1.4470 2.4300 0.9927 4.3646 2.0672 3.9741 2.0723 4.0135 2.1191
C5 2.4282 2.7430 1.4470 3.6330 4.8534 2.0832 3.8736 1.0837 5.6803 1.0801 4.9958 1.0870 5.1686
C6 2.4282 2.7430 3.6330 1.4470 4.8534 3.8736 2.0832 5.6803 1.0837 4.9958 1.0801 5.1686 1.0870
H7 2.0137 3.0774 0.9927 2.4300 2.0832 3.8736 2.2575 2.3459 4.3916 2.9305 4.3196 2.5884 4.3930
H8 2.0137 3.0774 2.4300 0.9927 3.8736 2.0832 2.2575 4.3916 2.3459 4.3196 2.9305 4.3930 2.5884
H9 3.3099 3.7761 2.0672 4.3646 1.0837 5.6803 2.3459 4.3916 6.4313 1.7603 5.9389 1.7668 5.9735
H10 3.3099 3.7761 4.3646 2.0672 5.6803 1.0837 4.3916 2.3459 6.4313 5.9389 1.7603 5.9735 1.7668
H11 2.6533 2.5799 2.0723 3.9741 1.0801 4.9958 2.9305 4.3196 1.7603 5.9389 5.0852 1.7554 5.1142
H12 2.6533 2.5799 3.9741 2.0723 4.9958 1.0801 4.3196 2.9305 5.9389 1.7603 5.0852 5.1142 1.7554
H13 2.8294 2.9599 2.1191 4.0135 1.0870 5.1686 2.5884 4.3930 1.7668 5.9735 1.7554 5.1142 5.6307
H14 2.8294 2.9599 4.0135 2.1191 5.1686 1.0870 4.3930 2.5884 5.9735 1.7668 5.1142 1.7554 5.6307
Maximum atom distance is 6.4313Å 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 119.110 C1 N4 C6 119.110
O2 C1 N3 122.960 O2 C1 N4 122.960
N3 C1 N4 114.080
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.076 C1 N4 H8 116.076
N3 C5 H9 108.696 N3 C5 H11 109.321
N3 C5 H13 112.728 N4 C6 H10 108.696
N4 C6 H12 109.321 N4 C6 H14 112.728
C5 N3 H7 116.032 C6 N4 H8 116.032
H9 C5 H11 108.878 H9 C5 H13 108.960
H10 C6 H12 108.878 H10 C6 H14 108.960
H11 C5 H13 108.191 H12 C6 H14 108.191

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