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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

TPSSh/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 0.0993   0.0993 0.0001 0.0000
O2 0.0000 0.0000 1.3287   1.3287 0.0013 0.0000
N3 0.0000 1.1615 -0.6591   -0.6591 -0.0006 1.1615
N4 0.0000 -1.1615 -0.6591   -0.6591 -0.0006 -1.1615
C5 -0.2427 2.4333 0.0069   0.0072 -0.2427 2.4333
C6 0.2427 -2.4333 0.0069   0.0067 0.2427 -2.4333
H7 -0.3520 1.0795 -1.6045   -1.6041 -0.3536 1.0795
H8 0.3520 -1.0795 -1.6045   -1.6048 0.3505 -1.0795
H9 0.2509 3.2373 -0.5456   -0.5459 0.2504 3.2373
H10 -0.2509 -3.2373 -0.5456   -0.5454 -0.2514 -3.2373
H11 0.1820 2.3632 1.0081   1.0080 0.1830 2.3632
H12 -0.1820 -2.3632 1.0081   1.0083 -0.1810 -2.3632
H13 -1.3118 2.6663 0.1011   0.1023 -1.3117 2.6663
H14 1.3118 -2.6663 0.1011   0.0998 1.3119 -2.6663
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2294 1.3871 1.3871 2.4471 2.4471 2.0475 2.0475 3.3105 3.3105 2.5385 2.5385 2.9715 2.9715
O2 1.2294 2.3022 2.3022 2.7797 2.7797 3.1453 3.1453 3.7492 3.7492 2.3918 2.3918 3.2151 3.2151
N3 1.3871 2.3022 2.3229 1.4560 3.6640 1.0121 2.4575 2.0941 4.4074 2.0632 3.9033 2.1361 4.1171
N4 1.3871 2.3022 2.3229 3.6640 1.4560 2.4575 1.0121 4.4074 2.0941 3.9033 2.0632 4.1171 2.1361
C5 2.4471 2.7797 1.4560 3.6640 4.8907 2.1074 3.9102 1.0934 5.6975 1.0898 4.9002 1.0982 5.3320
C6 2.4471 2.7797 3.6640 1.4560 4.8907 3.9102 2.1074 5.6975 1.0934 4.9002 1.0898 5.3320 1.0982
H7 2.0475 3.1453 1.0121 2.4575 2.1074 3.9102 2.2709 2.4781 4.4459 2.9595 4.3251 2.5195 4.4393
H8 2.0475 3.1453 2.4575 1.0121 3.9102 2.1074 2.2709 4.4459 2.4781 4.3251 2.9595 4.4393 2.5195
H9 3.3105 3.7492 2.0941 4.4074 1.0934 5.6975 2.4781 4.4459 6.4941 1.7841 5.8282 1.7850 6.0329
H10 3.3105 3.7492 4.4074 2.0941 5.6975 1.0934 4.4459 2.4781 6.4941 5.8282 1.7841 6.0329 1.7850
H11 2.5385 2.3918 2.0632 3.9033 1.0898 4.9002 2.9595 4.3251 1.7841 5.8282 4.7404 1.7737 5.2340
H12 2.5385 2.3918 3.9033 2.0632 4.9002 1.0898 4.3251 2.9595 5.8282 1.7841 4.7404 5.2340 1.7737
H13 2.9715 3.2151 2.1361 4.1171 1.0982 5.3320 2.5195 4.4393 1.7850 6.0329 1.7737 5.2340 5.9430
H14 2.9715 3.2151 4.1171 2.1361 5.3320 1.0982 4.4393 2.5195 6.0329 1.7850 5.2340 1.7737 5.9430
Maximum atom distance is 6.4941Å 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 118.769 C1 N4 C6 118.769
O2 C1 N3 123.143 O2 C1 N4 123.143
N3 C1 N4 113.713
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.287 C1 N4 H8 116.287
N3 C5 H9 109.629 N3 C5 H11 107.405
N3 C5 H13 112.757 N4 C6 H10 109.629
N4 C6 H12 107.405 N4 C6 H14 112.757
C5 N3 H7 116.106 C6 N4 H8 116.106
H9 C5 H11 109.608 H9 C5 H13 109.072
H10 C6 H12 109.608 H10 C6 H14 109.072
H11 C5 H13 108.316 H12 C6 H14 108.316

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