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

wB97X-D/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 0.0919   0.0000 0.0919 0.0000
O2 0.0000 0.0000 1.3119   0.0000 1.3119 0.0000
N3 0.0000 1.1579 -0.6636   1.1551 -0.6636 0.0808
N4 0.0000 -1.1579 -0.6636   -1.1551 -0.6636 -0.0808
C5 -0.1929 2.4231 0.0187   2.4306 0.0187 -0.0232
C6 0.1929 -2.4231 0.0187   -2.4306 0.0187 0.0232
H7 -0.4159 1.0853 -1.5809   1.1117 -1.5809 -0.3392
H8 0.4159 -1.0853 -1.5809   -1.1117 -1.5809 0.3392
H9 0.0147 3.2360 -0.6816   3.2270 -0.6816 0.2406
H10 -0.0147 -3.2360 -0.6816   -3.2270 -0.6816 -0.2406
H11 0.5088 2.4850 0.8515   2.4435 0.8515 0.6811
H12 -0.5088 -2.4850 0.8515   -2.4435 0.8515 -0.6811
H13 -1.2074 2.5411 0.4210   2.6192 0.4210 -1.0270
H14 1.2074 -2.5411 0.4210   -2.6192 0.4210 1.0270
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2200 1.3826 1.3826 2.4319 2.4319 2.0369 2.0369 3.3272 3.3272 2.6479 2.6479 2.8325 2.8325
O2 1.2200 2.2899 2.2899 2.7534 2.7534 3.1176 3.1176 3.8008 3.8008 2.5780 2.5780 2.9510 2.9510
N3 1.3826 2.2899 2.3158 1.4503 3.6505 1.0098 2.4589 2.0782 4.3939 2.0775 3.9782 2.1324 4.0394
N4 1.3826 2.2899 2.3158 3.6505 1.4503 2.4589 1.0098 4.3939 2.0782 3.9782 2.0775 4.0394 2.1324
C5 2.4319 2.7534 1.4503 3.6505 4.8615 2.0972 3.9036 1.0928 5.7050 1.0908 4.9883 1.0977 5.1735
C6 2.4319 2.7534 3.6505 1.4503 4.8615 3.9036 2.0972 5.7050 1.0928 4.9883 1.0908 5.1735 1.0977
H7 2.0369 3.1176 1.0098 2.4589 2.0972 3.9036 2.3245 2.3706 4.4320 2.9549 4.3212 2.5987 4.4489
H8 2.0369 3.1176 2.4589 1.0098 3.9036 2.0972 2.3245 4.4320 2.3706 4.3212 2.9549 4.4489 2.5987
H9 3.3272 3.8008 2.0782 4.3939 1.0928 5.7050 2.3706 4.4320 6.4720 1.7772 5.9460 1.7866 6.0010
H10 3.3272 3.8008 4.3939 2.0782 5.7050 1.0928 4.4320 2.3706 6.4720 5.9460 1.7772 6.0010 1.7866
H11 2.6479 2.5780 2.0775 3.9782 1.0908 4.9883 2.9549 4.3212 1.7772 5.9460 5.0732 1.7703 5.0927
H12 2.6479 2.5780 3.9782 2.0775 4.9883 1.0908 4.3212 2.9549 5.9460 1.7772 5.0732 5.0927 1.7703
H13 2.8325 2.9510 2.1324 4.0394 1.0977 5.1735 2.5987 4.4489 1.7866 6.0010 1.7703 5.0927 5.6266
H14 2.8325 2.9510 4.0394 2.1324 5.1735 1.0977 4.4489 2.5987 6.0010 1.7866 5.0927 1.7703 5.6266
Maximum atom distance is 6.4720Å 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 118.261 C1 N4 C6 118.261
O2 C1 N3 123.125 O2 C1 N4 123.125
N3 C1 N4 113.749
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 115.859 C1 N4 H8 115.859
N3 C5 H9 108.796 N3 C5 H11 108.857
N3 C5 H13 112.896 N4 C6 H10 108.796
N4 C6 H12 108.857 N4 C6 H14 112.896
C5 N3 H7 115.805 C6 N4 H8 115.805
H9 C5 H11 108.955 H9 C5 H13 109.296
H10 C6 H12 108.955 H10 C6 H14 109.296
H11 C5 H13 107.973 H12 C6 H14 107.973

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