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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

G3B3
This model chemistry uses a geometry from B3LYP/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 0.1007   0.0000 0.1007 0.0000
O2 0.0000 0.0000 1.3257   0.0000 1.3257 0.0000
N3 0.0000 1.1618 -0.6586   1.1577 -0.6586 0.0971
N4 0.0000 -1.1618 -0.6586   -1.1577 -0.6586 -0.0971
C5 -0.2323 2.4349 0.0071   2.4457 0.0071 -0.0280
C6 0.2323 -2.4349 0.0071   -2.4457 0.0071 0.0280
H7 -0.3812 1.0796 -1.5927   1.1077 -1.5927 -0.2896
H8 0.3812 -1.0796 -1.5927   -1.1077 -1.5927 0.2896
H9 0.1277 3.2469 -0.6317   3.2248 -0.6317 0.3986
H10 -0.1277 -3.2469 -0.6317   -3.2248 -0.6317 -0.3986
H11 0.3278 2.4391 0.9428   2.4031 0.9428 0.5304
H12 -0.3278 -2.4391 0.9428   -2.4031 0.9428 -0.5304
H13 -1.2916 2.6089 0.2446   2.7077 0.2446 -1.0691
H14 1.2916 -2.6089 0.2446   -2.7077 0.2446 1.0691
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2250 1.3879 1.3879 2.4477 2.4477 2.0441 2.0441 3.3309 3.3309 2.6011 2.6011 2.9147 2.9147
O2 1.2250 2.2994 2.2994 2.7787 2.7787 3.1350 3.1350 3.7934 3.7934 2.4906 2.4906 3.1054 3.1054
N3 1.3879 2.2994 2.3236 1.4553 3.6651 1.0122 2.4580 2.0892 4.4106 2.0745 3.9545 2.1397 4.0869
N4 1.3879 2.2994 2.3236 3.6651 1.4553 2.4580 1.0122 4.4106 2.0892 3.9545 2.0745 4.0869 2.1397
C5 2.4477 2.7787 1.4553 3.6651 4.8918 2.1020 3.9099 1.0941 5.7185 1.0905 4.9638 1.0994 5.2743
C6 2.4477 2.7787 3.6651 1.4553 4.8918 3.9099 2.1020 5.7185 1.0941 4.9638 1.0905 5.2743 1.0994
H7 2.0441 3.1350 1.0122 2.4580 2.1020 3.9099 2.2899 2.4247 4.4392 2.9630 4.3374 2.5580 4.4474
H8 2.0441 3.1350 2.4580 1.0122 3.9099 2.1020 2.2899 4.4392 2.4247 4.3374 2.9630 4.4474 2.5580
H9 3.3309 3.7934 2.0892 4.4106 1.0941 5.7185 2.4247 4.4392 6.4987 1.7809 5.9175 1.7858 6.0343
H10 3.3309 3.7934 4.4106 2.0892 5.7185 1.0941 4.4392 2.4247 6.4987 5.9175 1.7809 6.0343 1.7858
H11 2.6011 2.4906 2.0745 3.9545 1.0905 4.9638 2.9630 4.3374 1.7809 5.9175 4.9220 1.7717 5.1864
H12 2.6011 2.4906 3.9545 2.0745 4.9638 1.0905 4.3374 2.9630 5.9175 1.7809 4.9220 5.1864 1.7717
H13 2.9147 3.1054 2.1397 4.0869 1.0994 5.2743 2.5580 4.4474 1.7858 6.0343 1.7717 5.1864 5.8223
H14 2.9147 3.1054 4.0869 2.1397 5.2743 1.0994 4.4474 2.5580 6.0343 1.7858 5.1864 1.7717 5.8223
Maximum atom distance is 6.4987Å 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 118.882 C1 N4 C6 118.882
O2 C1 N3 123.139 O2 C1 N4 123.139
N3 C1 N4 113.722
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.596 C1 N4 H8 116.596
N3 C5 H9 108.826 N3 C5 H11 108.582
N3 C5 H13 113.553 N4 C6 H10 108.826
N4 C6 H12 108.582 N4 C6 H14 113.553
C5 N3 H7 115.410 C6 N4 H8 115.410
H9 C5 H11 108.420 H9 C5 H13 109.173
H10 C6 H12 108.420 H10 C6 H14 109.173
H11 C5 H13 108.170 H12 C6 H14 108.170

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