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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/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0888   0.0000 0.0888 0.0000
O2 0.0000 0.0000 1.3129   0.0000 1.3129 0.0000
N3 0.0000 1.1588 -0.6712   1.1542 -0.6712 0.1029
N4 0.0000 -1.1588 -0.6712   -1.1542 -0.6712 -0.1029
C5 -0.2466 2.4155 0.0242   2.4278 0.0242 -0.0312
C6 0.2466 -2.4155 0.0242   -2.4278 0.0242 0.0312
H7 -0.4568 1.0707 -1.5720   1.1071 -1.5720 -0.3599
H8 0.4568 -1.0707 -1.5720   -1.1071 -1.5720 0.3599
H9 -0.0860 3.2383 -0.6788   3.2332 -0.6788 0.2018
H10 0.0860 -3.2383 -0.6788   -3.2332 -0.6788 -0.2018
H11 0.4632 2.5059 0.8484   2.4549 0.8484 0.6838
H12 -0.4632 -2.5059 0.8484   -2.4549 0.8484 -0.6838
H13 -1.2621 2.4820 0.4376   2.5842 0.4376 -1.0368
H14 1.2621 -2.4820 0.4376   -2.5842 0.4376 1.0368
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2241 1.3858 1.3858 2.4289 2.4289 2.0282 2.0282 3.3292 3.3292 2.6591 2.6591 2.8062 2.8062
O2 1.2241 2.2978 2.2978 2.7488 2.7488 3.1110 3.1110 3.8028 3.8028 2.5903 2.5903 2.9188 2.9188
N3 1.3858 2.2978 2.3177 1.4573 3.6497 1.0138 2.4477 2.0813 4.3980 2.0828 3.9942 2.1385 4.0097
N4 1.3858 2.2978 2.3177 3.6497 1.4573 2.4477 1.0138 4.3980 2.0813 3.9942 2.0828 4.0097 2.1385
C5 2.4289 2.7488 1.4573 3.6497 4.8560 2.0978 3.8983 1.0941 5.7070 1.0914 4.9945 1.0984 5.1412
C6 2.4289 2.7488 3.6497 1.4573 4.8560 3.8983 2.0978 5.7070 1.0941 4.9945 1.0914 5.1412 1.0984
H7 2.0282 3.1110 1.0138 2.4477 2.0978 3.8983 2.3282 2.3736 4.4340 2.9604 4.3186 2.5844 4.4289
H8 2.0282 3.1110 2.4477 1.0138 3.8983 2.0978 2.3282 4.4340 2.3736 4.3186 2.9604 4.4289 2.5844
H9 3.3292 3.8028 2.0813 4.3980 1.0941 5.7070 2.3736 4.4340 6.4790 1.7805 5.9557 1.7893 5.9821
H10 3.3292 3.8028 4.3980 2.0813 5.7070 1.0941 4.4340 2.3736 6.4790 5.9557 1.7805 5.9821 1.7893
H11 2.6591 2.5903 2.0828 3.9942 1.0914 4.9945 2.9604 4.3186 1.7805 5.9557 5.0966 1.7736 5.0681
H12 2.6591 2.5903 3.9942 2.0828 4.9945 1.0914 4.3186 2.9604 5.9557 1.7805 5.0966 5.0681 1.7736
H13 2.8062 2.9188 2.1385 4.0097 1.0984 5.1412 2.5844 4.4289 1.7893 5.9821 1.7736 5.0681 5.5689
H14 2.8062 2.9188 4.0097 2.1385 5.1412 1.0984 4.4289 2.5844 5.9821 1.7893 5.0681 1.7736 5.5689
Maximum atom distance is 6.4790Å 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 117.343 C1 N4 C6 117.343
O2 C1 N3 123.260 O2 C1 N4 123.260
N3 C1 N4 113.479
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 114.497 C1 N4 H8 114.497
N3 C5 H9 108.485 N3 C5 H11 108.769
N3 C5 H13 112.848 N4 C6 H10 108.485
N4 C6 H12 108.769 N4 C6 H14 112.848
C5 N3 H7 115.006 C6 N4 H8 115.006
H9 C5 H11 109.111 H9 C5 H13 109.390
H10 C6 H12 109.111 H10 C6 H14 109.390
H11 C5 H13 108.181 H12 C6 H14 108.181

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