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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

B3PW91/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1039   0.1037 -0.0074 0.0000
O2 0.0000 0.0000 1.3212   1.3179 -0.0936 0.0000
N3 0.0000 1.1562 -0.6529   -0.6513 0.0463 1.1562
N4 0.0000 -1.1562 -0.6529   -0.6513 0.0463 -1.1562
C5 -0.2090 2.4296 0.0031   -0.0118 -0.2086 2.4296
C6 0.2090 -2.4296 0.0031   0.0179 0.2082 -2.4296
H7 -0.3577 1.0784 -1.5924   -1.6138 -0.2439 1.0784
H8 0.3577 -1.0784 -1.5924   -1.5630 0.4697 -1.0784
H9 0.2297 3.2290 -0.5984   -0.5806 0.2716 3.2290
H10 -0.2297 -3.2290 -0.5984   -0.6132 -0.1867 -3.2290
H11 0.2893 2.4011 0.9704   0.9884 0.2197 2.4011
H12 -0.2893 -2.4011 0.9704   0.9474 -0.3573 -2.4011
H13 -1.2693 2.6528 0.1760   0.0856 -1.2786 2.6528
H14 1.2693 -2.6528 0.1760   0.2656 1.2536 -2.6528
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2173 1.3818 1.3818 2.4407 2.4407 2.0416 2.0416 3.3125 3.3125 2.5690 2.5690 2.9418 2.9418
O2 1.2173 2.2878 2.2878 2.7721 2.7721 3.1273 3.1273 3.7636 3.7636 2.4438 2.4438 3.1560 3.1560
N3 1.3818 2.2878 2.3123 1.4477 3.6513 1.0083 2.4502 2.0863 4.3915 2.0661 3.9209 2.1304 4.0996
N4 1.3818 2.2878 2.3123 3.6513 1.4477 2.4502 1.0083 4.3915 2.0863 3.9209 2.0661 4.0996 2.1304
C5 2.4407 2.7721 1.4477 3.6513 4.8772 2.0961 3.8952 1.0924 5.6906 1.0885 4.9273 1.0973 5.2959
C6 2.4407 2.7721 3.6513 1.4477 4.8772 3.8952 2.0961 5.6906 1.0924 4.9273 1.0885 5.2959 1.0973
H7 2.0416 3.1273 1.0083 2.4502 2.0961 3.8952 2.2723 2.4410 4.4224 2.9557 4.3220 2.5372 4.4381
H8 2.0416 3.1273 2.4502 1.0083 3.8952 2.0961 2.2723 4.4224 2.4410 4.3220 2.9557 4.4381 2.5372
H9 3.3125 3.7636 2.0863 4.3915 1.0924 5.6906 2.4410 4.4224 6.4744 1.7749 5.8677 1.7830 6.0230
H10 3.3125 3.7636 4.3915 2.0863 5.6906 1.0924 4.4224 2.4410 6.4744 5.8677 1.7749 6.0230 1.7830
H11 2.5690 2.4438 2.0661 3.9209 1.0885 4.9273 2.9557 4.3220 1.7749 5.8677 4.8370 1.7673 5.2090
H12 2.5690 2.4438 3.9209 2.0661 4.9273 1.0885 4.3220 2.9557 5.8677 1.7749 4.8370 5.2090 1.7673
H13 2.9418 3.1560 2.1304 4.0996 1.0973 5.2959 2.5372 4.4381 1.7830 6.0230 1.7673 5.2090 5.8817
H14 2.9418 3.1560 4.0996 2.1304 5.2959 1.0973 4.4381 2.5372 6.0230 1.7830 5.2090 1.7673 5.8817
Maximum atom distance is 6.4744Å 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 119.197 C1 N4 C6 119.197
O2 C1 N3 123.210 O2 C1 N4 123.210
N3 C1 N4 113.581
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.473 C1 N4 H8 116.473
N3 C5 H9 109.651 N3 C5 H11 108.277
N3 C5 H13 112.945 N4 C6 H10 109.651
N4 C6 H12 108.277 N4 C6 H14 112.945
C5 N3 H7 116.032 C6 N4 H8 116.032
H9 C5 H11 108.946 H9 C5 H13 109.027
H10 C6 H12 108.946 H10 C6 H14 109.027
H11 C5 H13 107.911 H12 C6 H14 107.911

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