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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

CCSD=FULL/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0961   0.0957 -0.0085 0.0000
O2 0.0000 0.0000 1.3152   1.3100 -0.1167 0.0000
N3 0.0000 1.1612 -0.6753   -0.6726 0.0599 1.1612
N4 0.0000 -1.1612 -0.6753   -0.6726 0.0599 -1.1612
C5 -0.2911 2.4105 0.0209   -0.0050 -0.2918 2.4105
C6 0.2911 -2.4105 0.0209   0.0467 0.2881 -2.4105
H7 -0.4906 1.0515 -1.5587   -1.5961 -0.3503 1.0515
H8 0.4906 -1.0515 -1.5587   -1.5089 0.6270 -1.0515
H9 -0.1294 3.2494 -0.6747   -0.6835 -0.0690 3.2494
H10 0.1294 -3.2494 -0.6747   -0.6605 0.1888 -3.2494
H11 0.3998 2.5142 0.8698   0.9019 0.3210 2.5142
H12 -0.3998 -2.5142 0.8698   0.8309 -0.4754 -2.5142
H13 -1.3238 2.4586 0.4159   0.2968 -1.3555 2.4586
H14 1.3238 -2.4586 0.4159   0.5318 1.2817 -2.4586
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2191 1.3940 1.3940 2.4292 2.4292 2.0210 2.0210 3.3421 3.3421 2.6608 2.6608 2.8106 2.8106
O2 1.2191 2.3044 2.3044 2.7515 2.7515 3.0992 3.0992 3.8125 3.8125 2.5845 2.5845 2.9336 2.9336
N3 1.3940 2.3044 2.3224 1.4596 3.6506 1.0164 2.4325 2.0922 4.4125 2.0923 4.0070 2.1509 4.0058
N4 1.3940 2.3044 2.3224 3.6506 1.4596 2.4325 1.0164 4.4125 2.0922 4.0070 2.0923 4.0058 2.1509
C5 2.4292 2.7515 1.4596 3.6506 4.8561 2.0933 3.8848 1.1017 5.7180 1.0994 4.9986 1.1067 5.1452
C6 2.4292 2.7515 3.6506 1.4596 4.8561 3.8848 2.0933 5.7180 1.1017 4.9986 1.0994 5.1452 1.1067
H7 2.0210 3.0992 1.0164 2.4325 2.0933 3.8848 2.3206 2.3964 4.4344 2.9715 4.3151 2.5638 4.4172
H8 2.0210 3.0992 2.4325 1.0164 3.8848 2.0933 2.3206 4.4344 2.3964 4.3151 2.9715 4.4172 2.5638
H9 3.3421 3.8125 2.0922 4.4125 1.1017 5.7180 2.3964 4.4344 6.5040 1.7905 5.9731 1.8004 5.9902
H10 3.3421 3.8125 4.4125 2.0922 5.7180 1.1017 4.4344 2.3964 6.5040 5.9731 1.7905 5.9902 1.8004
H11 2.6608 2.5845 2.0923 4.0070 1.0994 4.9986 2.9715 4.3151 1.7905 5.9731 5.0916 1.7833 5.0783
H12 2.6608 2.5845 4.0070 2.0923 4.9986 1.0994 4.3151 2.9715 5.9731 1.7905 5.0916 5.0783 1.7833
H13 2.8106 2.9336 2.1509 4.0058 1.1067 5.1452 2.5638 4.4172 1.8004 5.9902 1.7833 5.0783 5.5847
H14 2.8106 2.9336 4.0058 2.1509 5.1452 1.1067 4.4172 2.5638 5.9902 1.8004 5.0783 1.7833 5.5847
Maximum atom distance is 6.5040Å 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 116.685 C1 N4 C6 116.685
O2 C1 N3 123.595 O2 C1 N4 123.595
N3 C1 N4 112.810
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 113.015 C1 N4 H8 113.015
N3 C5 H9 108.746 N3 C5 H11 108.886
N3 C5 H13 113.175 N4 C6 H10 108.746
N4 C6 H12 108.886 N4 C6 H14 113.175
C5 N3 H7 114.248 C6 N4 H8 114.248
H9 C5 H11 108.873 H9 C5 H13 109.221
H10 C6 H12 108.873 H10 C6 H14 109.221
H11 C5 H13 107.862 H12 C6 H14 107.862

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