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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

CID/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 0.0911   0.0908 -0.0072 0.0000
O2 0.0000 0.0000 1.3039   1.2998 -0.1028 0.0000
N3 0.0000 1.1518 -0.6596   -0.6575 0.0520 1.1518
N4 0.0000 -1.1518 -0.6596   -0.6575 0.0520 -1.1518
C5 -0.2211 2.4121 0.0198   0.0023 -0.2220 2.4121
C6 0.2211 -2.4121 0.0198   0.0372 0.2189 -2.4121
H7 -0.4117 1.0718 -1.5712   -1.5988 -0.2866 1.0718
H8 0.4117 -1.0718 -1.5712   -1.5339 0.5342 -1.0718
H9 -0.0286 3.2206 -0.6791   -0.6792 0.0250 3.2206
H10 0.0286 -3.2206 -0.6791   -0.6747 0.0820 -3.2206
H11 0.4708 2.4907 0.8493   0.8837 0.4024 2.4907
H12 -0.4708 -2.4907 0.8493   0.8095 -0.5363 -2.4907
H13 -1.2340 2.5081 0.4104   0.3119 -1.2625 2.5081
H14 1.2340 -2.5081 0.4104   0.5064 1.1978 -2.5081
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2128 1.3748 1.3748 2.4232 2.4232 2.0203 2.0203 3.3115 3.3115 2.6458 2.6458 2.8134 2.8134
O2 1.2128 2.2763 2.2763 2.7415 2.7415 3.0959 3.0959 3.7822 3.7822 2.5752 2.5752 2.9346 2.9346
N3 1.3748 2.2763 2.3035 1.4487 3.6347 1.0035 2.4382 2.0691 4.3725 2.0715 3.9706 2.1231 4.0078
N4 1.3748 2.2763 2.3035 3.6347 1.4487 2.4382 1.0035 4.3725 2.0691 3.9706 2.0715 4.0078 2.1231
C5 2.4232 2.7415 1.4487 3.6347 4.8444 2.0890 3.8820 1.0859 5.6813 1.0830 4.9787 1.0898 5.1457
C6 2.4232 2.7415 3.6347 1.4487 4.8444 3.8820 2.0890 5.6813 1.0859 4.9787 1.0830 5.1457 1.0898
H7 2.0203 3.0959 1.0035 2.4382 2.0890 3.8820 2.2964 2.3579 4.4062 2.9412 4.3074 2.5819 4.4104
H8 2.0203 3.0959 2.4382 1.0035 3.8820 2.0890 2.2964 4.4062 2.3579 4.3074 2.9412 4.4104 2.5819
H9 3.3115 3.7822 2.0691 4.3725 1.0859 5.6813 2.3579 4.4062 6.4414 1.7658 5.9287 1.7741 5.9665
H10 3.3115 3.7822 4.3725 2.0691 5.6813 1.0859 4.4062 2.3579 6.4414 5.9287 1.7658 5.9665 1.7741
H11 2.6458 2.5752 2.0715 3.9706 1.0830 4.9787 2.9412 4.3074 1.7658 5.9287 5.0696 1.7604 5.0757
H12 2.6458 2.5752 3.9706 2.0715 4.9787 1.0830 4.3074 2.9412 5.9287 1.7658 5.0696 5.0757 1.7604
H13 2.8134 2.9346 2.1231 4.0078 1.0898 5.1457 2.5819 4.4104 1.7741 5.9665 1.7604 5.0757 5.5905
H14 2.8134 2.9346 4.0078 2.1231 5.1457 1.0898 4.4104 2.5819 5.9665 1.7741 5.0757 1.7604 5.5905
Maximum atom distance is 6.4414Å 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 118.213 C1 N4 C6 118.213
O2 C1 N3 123.094 O2 C1 N4 123.094
N3 C1 N4 113.813
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 115.425 C1 N4 H8 115.425
N3 C5 H9 108.591 N3 C5 H11 108.954
N3 C5 H13 112.744 N4 C6 H10 108.591
N4 C6 H12 108.954 N4 C6 H14 112.744
C5 N3 H7 115.640 C6 N4 H8 115.640
H9 C5 H11 109.002 H9 C5 H13 109.258
H10 C6 H12 109.002 H10 C6 H14 109.258
H11 C5 H13 108.232 H12 C6 H14 108.232

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