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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

mPW1PW91/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0926   0.0000 0.0926 0.0000
O2 0.0000 0.0000 1.3168   0.0000 1.3168 0.0000
N3 0.0000 1.1577 -0.6537   1.1550 -0.6537 0.0790
N4 0.0000 -1.1577 -0.6537   -1.1550 -0.6537 -0.0790
C5 -0.1907 2.4289 0.0111   2.4363 0.0111 -0.0245
C6 0.1907 -2.4289 0.0111   -2.4363 0.0111 0.0245
H7 -0.3340 1.0904 -1.6021   1.1107 -1.6021 -0.2588
H8 0.3340 -1.0904 -1.6021   -1.1107 -1.6021 0.2588
H9 0.1605 3.2304 -0.6411   3.2119 -0.6411 0.3806
H10 -0.1605 -3.2304 -0.6411   -3.2119 -0.6411 -0.3806
H11 0.3979 2.4343 0.9277   2.4015 0.9277 0.5631
H12 -0.3979 -2.4343 0.9277   -2.4015 0.9277 -0.5631
H13 -1.2373 2.6149 0.2798   2.6932 0.2798 -1.0560
H14 1.2373 -2.6149 0.2798   -2.6932 0.2798 1.0560
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2242 1.3774 1.3774 2.4378 2.4378 2.0426 2.0426 3.3166 3.3166 2.6041 2.6041 2.8989 2.8989
O2 1.2242 2.2855 2.2855 2.7642 2.7642 3.1338 3.1338 3.7808 3.7808 2.4971 2.4971 3.0731 3.0731
N3 1.3774 2.2855 2.3154 1.4473 3.6527 1.0077 2.4627 2.0790 4.3910 2.0709 3.9448 2.1274 4.0786
N4 1.3774 2.2855 2.3154 3.6527 1.4473 2.4627 1.0077 4.3910 2.0790 3.9448 2.0709 4.0786 2.1274
C5 2.4378 2.7642 1.4473 3.6527 4.8728 2.1011 3.9069 1.0914 5.6969 1.0892 4.9532 1.0964 5.2490
C6 2.4378 2.7642 3.6527 1.4473 4.8728 3.9069 2.1011 5.6969 1.0914 4.9532 1.0892 5.2490 1.0964
H7 2.0426 3.1338 1.0077 2.4627 2.1011 3.9069 2.2808 2.3974 4.4298 2.9566 4.3390 2.5849 4.4429
H8 2.0426 3.1338 2.4627 1.0077 3.9069 2.1011 2.2808 4.4298 2.3974 4.3390 2.9566 4.4429 2.5849
H9 3.3166 3.7808 2.0790 4.3910 1.0914 5.6969 2.3974 4.4298 6.4688 1.7752 5.9044 1.7835 6.0146
H10 3.3166 3.7808 4.3910 2.0790 5.6969 1.0914 4.4298 2.3974 6.4688 5.9044 1.7752 6.0146 1.7835
H11 2.6041 2.4971 2.0709 3.9448 1.0892 4.9532 2.9566 4.3390 1.7752 5.9044 4.9332 1.7681 5.1593
H12 2.6041 2.4971 3.9448 2.0709 4.9532 1.0892 4.3390 2.9566 5.9044 1.7752 4.9332 5.1593 1.7681
H13 2.8989 3.0731 2.1274 4.0786 1.0964 5.2490 2.5849 4.4429 1.7835 6.0146 1.7681 5.1593 5.7857
H14 2.8989 3.0731 4.0786 2.1274 5.2490 1.0964 4.4429 2.5849 6.0146 1.7835 5.1593 1.7681 5.7857
Maximum atom distance is 6.4688Å 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 119.298 C1 N4 C6 119.298
O2 C1 N3 122.808 O2 C1 N4 122.808
N3 C1 N4 114.383
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.988 C1 N4 H8 116.988
N3 C5 H9 109.152 N3 C5 H11 108.642
N3 C5 H13 112.787 N4 C6 H10 109.152
N4 C6 H12 108.642 N4 C6 H14 112.787
C5 N3 H7 116.573 C6 N4 H8 116.573
H9 C5 H11 108.990 H9 C5 H13 109.212
H10 C6 H12 108.990 H10 C6 H14 109.212
H11 C5 H13 107.988 H12 C6 H14 107.988

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