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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=FULL/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 0.0971   0.0000 0.0971 0.0000
O2 0.0000 0.0000 1.3166   0.0000 1.3166 0.0000
N3 0.0000 1.1588 -0.6645   1.1547 -0.6645 0.0966
N4 0.0000 -1.1588 -0.6645   -1.1547 -0.6645 -0.0966
C5 -0.2323 2.4242 0.0150   2.4351 0.0150 -0.0295
C6 0.2323 -2.4242 0.0150   -2.4351 0.0150 0.0295
H7 -0.4190 1.0745 -1.5775   1.1057 -1.5775 -0.3280
H8 0.4190 -1.0745 -1.5775   -1.1057 -1.5775 0.3280
H9 0.0525 3.2404 -0.6484   3.2248 -0.6484 0.3224
H10 -0.0525 -3.2404 -0.6484   -3.2248 -0.6484 -0.3224
H11 0.3885 2.4591 0.9058   2.4182 0.9058 0.5921
H12 -0.3885 -2.4591 0.9058   -2.4182 0.9058 -0.5921
H13 -1.2741 2.5566 0.3240   2.6539 0.3240 -1.0565
H14 1.2741 -2.5566 0.3240   -2.6539 0.3240 1.0565
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2195 1.3867 1.3867 2.4367 2.4367 2.0334 2.0334 3.3255 3.3255 2.6177 2.6177 2.8655 2.8655
O2 1.2195 2.2951 2.2951 2.7613 2.7613 3.1155 3.1155 3.7900 3.7900 2.5233 2.5233 3.0240 3.0240
N3 1.3867 2.2951 2.3175 1.4550 3.6542 1.0081 2.4488 2.0824 4.3995 2.0756 3.9631 2.1341 4.0502
N4 1.3867 2.2951 2.3175 3.6542 1.4550 2.4488 1.0081 4.3995 2.0824 3.9631 2.0756 4.0502 2.1341
C5 2.4367 2.7613 1.4550 3.6542 4.8705 2.0958 3.8989 1.0897 5.7061 1.0864 4.9664 1.0947 5.2127
C6 2.4367 2.7613 3.6542 1.4550 4.8705 3.8989 2.0958 5.7061 1.0897 4.9664 1.0864 5.2127 1.0947
H7 2.0334 3.1155 1.0081 2.4488 2.0958 3.8989 2.3067 2.4035 4.4291 2.9557 4.3191 2.5580 4.4348
H8 2.0334 3.1155 2.4488 1.0081 3.8989 2.0958 2.3067 4.4291 2.4035 4.3191 2.9557 4.4348 2.5580
H9 3.3255 3.7900 2.0824 4.3995 1.0897 5.7061 2.4035 4.4291 6.4817 1.7717 5.9241 1.7813 6.0036
H10 3.3255 3.7900 4.3995 2.0824 5.7061 1.0897 4.4291 2.4035 6.4817 5.9241 1.7717 6.0036 1.7813
H11 2.6177 2.5233 2.0756 3.9631 1.0864 4.9664 2.9557 4.3191 1.7717 5.9241 4.9793 1.7641 5.1264
H12 2.6177 2.5233 3.9631 2.0756 4.9664 1.0864 4.3191 2.9557 5.9241 1.7717 4.9793 5.1264 1.7641
H13 2.8655 3.0240 2.1341 4.0502 1.0947 5.2127 2.5580 4.4348 1.7813 6.0036 1.7641 5.1264 5.7130
H14 2.8655 3.0240 4.0502 2.1341 5.2127 1.0947 4.4348 2.5580 6.0036 1.7813 5.1264 1.7641 5.7130
Maximum atom distance is 6.4817Å 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 118.052 C1 N4 C6 118.052
O2 C1 N3 123.317 O2 C1 N4 123.317
N3 C1 N4 113.366
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 115.319 C1 N4 H8 115.319
N3 C5 H9 108.995 N3 C5 H11 108.645
N3 C5 H13 112.896 N4 C6 H10 108.995
N4 C6 H12 108.645 N4 C6 H14 112.896
C5 N3 H7 115.419 C6 N4 H8 115.419
H9 C5 H11 109.006 H9 C5 H13 109.268
H10 C6 H12 109.006 H10 C6 H14 109.268
H11 C5 H13 107.961 H12 C6 H14 107.961

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