return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

M06-2X/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 0.0863   0.0000 0.0863 0.0000
O2 0.0000 0.0000 1.3042   0.0000 1.3042 0.0000
N3 0.0000 1.1589 -0.6691   1.1551 -0.6691 0.0939
N4 0.0000 -1.1589 -0.6691   -1.1551 -0.6691 -0.0939
C5 -0.2249 2.4132 0.0268   2.4235 0.0268 -0.0286
C6 0.2249 -2.4132 0.0268   -2.4235 0.0268 0.0286
H7 -0.4190 1.0804 -1.5863   1.1108 -1.5863 -0.3301
H8 0.4190 -1.0804 -1.5863   -1.1108 -1.5863 0.3301
H9 0.0314 3.2404 -0.6378   3.2272 -0.6378 0.2939
H10 -0.0314 -3.2404 -0.6378   -3.2272 -0.6378 -0.2939
H11 0.4258 2.4411 0.9007   2.3986 0.9007 0.6222
H12 -0.4258 -2.4411 0.9007   -2.3986 0.9007 -0.6222
H13 -1.2600 2.5289 0.3707   2.6227 0.3707 -1.0510
H14 1.2600 -2.5289 0.3707   -2.6227 0.3707 1.0510
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2179 1.3834 1.3834 2.4244 2.4244 2.0348 2.0348 3.3205 3.3205 2.6084 2.6084 2.8397 2.8397
O2 1.2179 2.2885 2.2885 2.7397 2.7397 3.1142 3.1142 3.7780 3.7780 2.5106 2.5106 2.9757 2.9757
N3 1.3834 2.2885 2.3178 1.4519 3.6461 1.0114 2.4559 2.0820 4.3995 2.0712 3.9504 2.1321 4.0335
N4 1.3834 2.2885 2.3178 3.6461 1.4519 2.4559 1.0114 4.3995 2.0820 3.9504 2.0712 4.0335 2.1321
C5 2.4244 2.7397 1.4519 3.6461 4.8472 2.1014 3.9015 1.0917 5.6958 1.0899 4.9364 1.0969 5.1718
C6 2.4244 2.7397 3.6461 1.4519 4.8472 3.9015 2.1014 5.6958 1.0917 4.9364 1.0899 5.1718 1.0969
H7 2.0348 3.1142 1.0114 2.4559 2.1014 3.9015 2.3177 2.4017 4.4407 2.9581 4.3112 2.5759 4.4358
H8 2.0348 3.1142 2.4559 1.0114 3.9015 2.1014 2.3177 4.4407 2.4017 4.3112 2.9581 4.4358 2.5759
H9 3.3205 3.7780 2.0820 4.3995 1.0917 5.6958 2.4017 4.4407 6.4812 1.7781 5.9039 1.7864 5.9843
H10 3.3205 3.7780 4.3995 2.0820 5.6958 1.0917 4.4407 2.4017 6.4812 5.9039 1.7781 5.9843 1.7864
H11 2.6084 2.5106 2.0712 3.9504 1.0899 4.9364 2.9581 4.3112 1.7781 5.9039 4.9559 1.7693 5.0674
H12 2.6084 2.5106 3.9504 2.0712 4.9364 1.0899 4.3112 2.9581 5.9039 1.7781 4.9559 5.0674 1.7693
H13 2.8397 2.9757 2.1321 4.0335 1.0969 5.1718 2.5759 4.4358 1.7864 5.9843 1.7693 5.0674 5.6509
H14 2.8397 2.9757 4.0335 2.1321 5.1718 1.0969 4.4358 2.5759 5.9843 1.7864 5.0674 1.7693 5.6509
Maximum atom distance is 6.4812Å 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 117.513 C1 N4 C6 117.513
O2 C1 N3 123.099 O2 C1 N4 123.099
N3 C1 N4 113.803
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 115.483 C1 N4 H8 115.483
N3 C5 H9 109.053 N3 C5 H11 108.301
N3 C5 H13 112.806 N4 C6 H10 109.053
N4 C6 H12 108.301 N4 C6 H14 112.806
C5 N3 H7 115.944 C6 N4 H8 115.944
H9 C5 H11 109.181 H9 C5 H13 109.419
H10 C6 H12 109.181 H10 C6 H14 109.419
H11 C5 H13 108.017 H12 C6 H14 108.017

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