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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

BLYP/3-21G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0899   0.0897 -0.0067 0.0000
O2 0.0000 0.0000 1.3505   1.3468 -0.1001 0.0000
N3 0.0001 1.1740 -0.6691   -0.6673 0.0497 1.1740
N4 -0.0001 -1.1740 -0.6691   -0.6673 0.0495 -1.1740
C5 0.0000 2.4825 0.0136   0.0136 -0.0010 2.4825
C6 0.0000 -2.4825 0.0136   0.0136 -0.0010 -2.4825
H7 -0.0009 1.1430 -1.6904   -1.6858 0.1243 1.1430
H8 0.0009 -1.1430 -1.6904   -1.6857 0.1262 -1.1430
H9 0.8987 3.0753 -0.2341   -0.1669 0.9136 3.0753
H10 -0.8987 -3.0753 -0.2341   -0.3001 -0.8789 -3.0753
H11 0.0010 2.2467 1.0876   1.0846 -0.0796 2.2467
H12 -0.0010 -2.2467 1.0876   1.0845 -0.0816 -2.2467
H13 -0.8998 3.0743 -0.2326   -0.2986 -0.8801 3.0743
H14 0.8998 -3.0743 -0.2326   -0.1653 0.9146 -3.0743
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2606 1.3980 1.3980 2.4836 2.4836 2.1157 2.1157 3.2203 3.2203 2.4583 2.4583 3.2195 3.2195
O2 1.2606 2.3361 2.3361 2.8196 2.8196 3.2486 3.2486 3.5744 3.5744 2.2621 2.2621 3.5731 3.5731
N3 1.3980 2.3361 2.3481 1.4758 3.7197 1.0217 2.5321 2.1474 4.3651 2.0583 3.8455 2.1475 4.3645
N4 1.3980 2.3361 2.3481 3.7197 1.4758 2.5321 1.0217 4.3651 2.1474 3.8455 2.0583 4.3645 2.1475
C5 2.4836 2.8196 1.4758 3.7197 4.9649 2.1674 4.0060 1.1048 5.6354 1.0995 4.8496 1.1048 5.6345
C6 2.4836 2.8196 3.7197 1.4758 4.9649 4.0060 2.1674 5.6354 1.1048 4.8496 1.0995 5.6345 1.1048
H7 2.1157 3.2486 1.0217 2.5321 2.1674 4.0060 2.2860 2.5814 4.5520 2.9892 4.3826 2.5813 4.5522
H8 2.1157 3.2486 2.5321 1.0217 4.0060 2.1674 2.2860 4.5520 2.5814 4.3826 2.9892 4.5522 2.5813
H9 3.2203 3.5744 2.1474 4.3651 1.1048 5.6354 2.5814 4.5520 6.4078 1.7998 5.5570 1.7985 6.1496
H10 3.2203 3.5744 4.3651 2.1474 5.6354 1.1048 4.5520 2.5814 6.4078 5.5570 1.7998 6.1496 1.7985
H11 2.4583 2.2621 2.0583 3.8455 1.0995 4.8496 2.9892 4.3826 1.7998 5.5570 4.4935 1.7998 5.5556
H12 2.4583 2.2621 3.8455 2.0583 4.8496 1.0995 4.3826 2.9892 5.5570 1.7998 4.4935 5.5556 1.7998
H13 3.2195 3.5731 2.1475 4.3645 1.1048 5.6345 2.5813 4.5522 1.7985 6.1496 1.7998 5.5556 6.4066
H14 3.2195 3.5731 4.3645 2.1475 5.6345 1.1048 4.5522 2.5813 6.1496 1.7985 5.5556 1.7998 6.4066
Maximum atom distance is 6.4078Å 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 119.561 C1 N4 C6 119.561
O2 C1 N3 122.884 O2 C1 N4 122.884
N3 C1 N4 114.232
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 121.145 C1 N4 H8 121.145
N3 C5 H9 111.834 N3 C5 H11 105.176
N3 C5 H13 111.836 N4 C6 H10 111.834
N4 C6 H12 105.176 N4 C6 H14 111.836
C5 N3 H7 119.294 C6 N4 H8 119.294
H9 C5 H11 109.470 H9 C5 H13 108.973
H10 C6 H12 109.470 H10 C6 H14 108.973
H11 C5 H13 109.466 H12 C6 H14 109.466

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