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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

PBEPBE/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 0.1093   0.1090 -0.0083 0.0000
O2 0.0000 0.0000 1.3444   1.3404 -0.1027 0.0000
N3 0.0000 1.1653 -0.6566   -0.6546 0.0501 1.1653
N4 0.0000 -1.1653 -0.6566   -0.6546 0.0501 -1.1653
C5 -0.2527 2.4401 -0.0066   -0.0259 -0.2514 2.4401
C6 0.2527 -2.4401 -0.0066   0.0127 0.2524 -2.4401
H7 -0.3418 1.0718 -1.6154   -1.6368 -0.2175 1.0718
H8 0.3418 -1.0718 -1.6154   -1.5846 0.4642 -1.0718
H9 0.3567 3.2428 -0.4694   -0.4408 0.3915 3.2428
H10 -0.3567 -3.2428 -0.4694   -0.4953 -0.3198 -3.2428
H11 0.0361 2.3259 1.0546   1.0543 -0.0445 2.3259
H12 -0.0361 -2.3259 1.0546   1.0488 -0.1166 -2.3259
H13 -1.3241 2.7430 -0.0397   -0.1407 -1.3172 2.7430
H14 1.3241 -2.7430 -0.0397   0.0616 1.3232 -2.7430
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2350 1.3945 1.3945 2.4559 2.4559 2.0592 2.0592 3.3133 3.3133 2.5109 2.5109 3.0495 3.0495
O2 1.2350 2.3155 2.3155 2.8005 2.8005 3.1664 3.1664 3.7327 3.7327 2.3441 2.3441 3.3455 3.3455
N3 1.3945 2.3155 2.3306 1.4531 3.6722 1.0222 2.4578 2.1162 4.4265 2.0680 3.8881 2.1501 4.1723
N4 1.3945 2.3155 2.3306 3.6722 1.4531 2.4578 1.0222 4.4265 2.1162 3.8881 2.0680 4.1723 2.1501
C5 2.4559 2.8005 1.4531 3.6722 4.9063 2.1139 3.9084 1.1090 5.7027 1.1057 4.8875 1.1139 5.4177
C6 2.4559 2.8005 3.6722 1.4531 4.9063 3.9084 2.1139 5.7027 1.1090 4.8875 1.1057 5.4177 1.1139
H7 2.0592 3.1664 1.0222 2.4578 2.1139 3.9084 2.2500 2.5524 4.4642 2.9740 4.3321 2.4981 4.4509
H8 2.0592 3.1664 2.4578 1.0222 3.9084 2.1139 2.2500 4.4642 2.5524 4.3321 2.9740 4.4509 2.4981
H9 3.3133 3.7327 2.1162 4.4265 1.1090 5.7027 2.5524 4.4642 6.5248 1.8073 5.7868 1.8054 6.0787
H10 3.3133 3.7327 4.4265 2.1162 5.7027 1.1090 4.4642 2.5524 6.5248 5.7868 1.8073 6.0787 1.8054
H11 2.5109 2.3441 2.0680 3.8881 1.1057 4.8875 2.9740 4.3321 1.8073 5.7868 4.6523 1.7949 5.3432
H12 2.5109 2.3441 3.8881 2.0680 4.8875 1.1057 4.3321 2.9740 5.7868 1.8073 4.6523 5.3432 1.7949
H13 3.0495 3.3455 2.1501 4.1723 1.1139 5.4177 2.4981 4.4509 1.8054 6.0787 1.7949 5.3432 6.0916
H14 3.0495 3.3455 4.1723 2.1501 5.4177 1.1139 4.4509 2.4981 6.0787 1.8054 5.3432 1.7949 6.0916
Maximum atom distance is 6.5248Å 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 119.173 C1 N4 C6 119.173
O2 C1 N3 123.316 O2 C1 N4 123.316
N3 C1 N4 113.369
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.025 C1 N4 H8 116.025
N3 C5 H9 110.658 N3 C5 H11 107.052
N3 C5 H13 113.113 N4 C6 H10 110.658
N4 C6 H12 107.052 N4 C6 H14 113.113
C5 N3 H7 116.209 C6 N4 H8 116.209
H9 C5 H11 109.378 H9 C5 H13 108.621
H10 C6 H12 109.378 H10 C6 H14 108.621
H11 C5 H13 107.927 H12 C6 H14 107.927

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