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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

B2PLYP=FULLultrafine/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 0.0881   0.0878 -0.0075 0.0000
O2 0.0000 0.0000 1.3190   1.3142 -0.1127 0.0000
N3 0.0000 1.1629 -0.6636   -0.6612 0.0567 1.1629
N4 0.0000 -1.1629 -0.6636   -0.6612 0.0567 -1.1629
C5 -0.2173 2.4318 0.0189   0.0003 -0.2181 2.4318
C6 0.2173 -2.4318 0.0189   0.0374 0.2149 -2.4318
H7 -0.3927 1.0881 -1.5905   -1.6183 -0.2553 1.0881
H8 0.3927 -1.0881 -1.5905   -1.5511 0.5272 -1.0881
H9 0.0019 3.2416 -0.6761   -0.6734 0.0597 3.2416
H10 -0.0019 -3.2416 -0.6761   -0.6737 0.0559 -3.2416
H11 0.4617 2.4960 0.8658   0.9021 0.3860 2.4960
H12 -0.4617 -2.4960 0.8658   0.8232 -0.5341 -2.4960
H13 -1.2401 2.5388 0.3923   0.2848 -1.2691 2.5388
H14 1.2401 -2.5388 0.3923   0.4968 1.2020 -2.5388
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2309 1.3847 1.3847 2.4424 2.4424 2.0386 2.0386 3.3304 3.3304 2.6548 2.6548 2.8418 2.8418
O2 1.2309 2.2985 2.2985 2.7660 2.7660 3.1310 3.1310 3.8063 3.8063 2.5785 2.5785 2.9736 2.9736
N3 1.3847 2.2985 2.3257 1.4571 3.6653 1.0094 2.4657 2.0787 4.4044 2.0808 3.9925 2.1321 4.0441
N4 1.3847 2.2985 2.3257 3.6653 1.4571 2.4657 1.0094 4.4044 2.0787 3.9925 2.0808 4.0441 2.1321
C5 2.4424 2.7660 1.4571 3.6653 4.8829 2.1040 3.9181 1.0894 5.7198 1.0874 5.0060 1.0941 5.1932
C6 2.4424 2.7660 3.6653 1.4571 4.8829 3.9181 2.1040 5.7198 1.0894 5.0060 1.0874 5.1932 1.0941
H7 2.0386 3.1310 1.0094 2.4657 2.1040 3.9181 2.3135 2.3727 4.4424 2.9574 4.3456 2.5989 4.4443
H8 2.0386 3.1310 2.4657 1.0094 3.9181 2.1040 2.3135 4.4424 2.3727 4.3456 2.9574 4.4443 2.5989
H9 3.3304 3.8063 2.0787 4.4044 1.0894 5.7198 2.3727 4.4424 6.4831 1.7733 5.9592 1.7826 6.0073
H10 3.3304 3.8063 4.4044 2.0787 5.7198 1.0894 4.4424 2.3727 6.4831 5.9592 1.7733 6.0073 1.7826
H11 2.6548 2.5785 2.0808 3.9925 1.0874 5.0060 2.9574 4.3456 1.7733 5.9592 5.0768 1.7670 5.1166
H12 2.6548 2.5785 3.9925 2.0808 5.0060 1.0874 4.3456 2.9574 5.9592 1.7733 5.0768 5.1166 1.7670
H13 2.8418 2.9736 2.1321 4.0441 1.0941 5.1932 2.5989 4.4443 1.7826 6.0073 1.7670 5.1166 5.6510
H14 2.8418 2.9736 4.0441 2.1321 5.1932 1.0941 4.4443 2.5989 6.0073 1.7826 5.1166 1.7670 5.6510
Maximum atom distance is 6.4831Å 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 118.490 C1 N4 C6 118.490
O2 C1 N3 122.881 O2 C1 N4 122.881
N3 C1 N4 114.237
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 115.867 C1 N4 H8 115.867
N3 C5 H9 108.572 N3 C5 H11 108.855
N3 C5 H13 112.610 N4 C6 H10 108.572
N4 C6 H12 108.855 N4 C6 H14 112.610
C5 N3 H7 115.891 C6 N4 H8 115.891
H9 C5 H11 109.105 H9 C5 H13 109.452
H10 C6 H12 109.105 H10 C6 H14 109.452
H11 C5 H13 108.195 H12 C6 H14 108.195

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