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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

B3LYP/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0929   0.0926 -0.0073 0.0000
O2 0.0000 0.0000 1.3220   1.3179 -0.1039 0.0000
N3 0.0000 1.1642 -0.6569   -0.6549 0.0516 1.1642
N4 0.0000 -1.1642 -0.6569   -0.6549 0.0516 -1.1642
C5 -0.1971 2.4439 0.0124   -0.0031 -0.1975 2.4439
C6 0.1971 -2.4439 0.0124   0.0278 0.1955 -2.4439
H7 -0.3514 1.0956 -1.6022   -1.6249 -0.2243 1.0956
H8 0.3514 -1.0956 -1.6022   -1.5696 0.4762 -1.0956
H9 0.0742 3.2474 -0.6769   -0.6689 0.1272 3.2474
H10 -0.0742 -3.2474 -0.6769   -0.6806 -0.0208 -3.2474
H11 0.4539 2.4903 0.8863   0.9192 0.3828 2.4903
H12 -0.4539 -2.4903 0.8863   0.8479 -0.5221 -2.4903
H13 -1.2314 2.5906 0.3505   0.2526 -1.2551 2.5906
H14 1.2314 -2.5906 0.3505   0.4462 1.2000 -2.5906
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2291 1.3848 1.3848 2.4532 2.4532 2.0487 2.0487 3.3382 3.3382 2.6528 2.6528 2.8799 2.8799
O2 1.2291 2.2960 2.2960 2.7797 2.7797 3.1424 3.1424 3.8140 3.8140 2.5686 2.5686 3.0284 3.0284
N3 1.3848 2.2960 2.3284 1.4576 3.6749 1.0108 2.4746 2.0846 4.4123 2.0847 3.9929 2.1368 4.0780
N4 1.3848 2.2960 2.3284 3.6749 1.4576 2.4746 1.0108 4.4123 2.0846 3.9929 2.0847 4.0780 2.1368
C5 2.4532 2.7797 1.4576 3.6749 4.9037 2.1092 3.9289 1.0929 5.7342 1.0907 5.0176 1.0980 5.2442
C6 2.4532 2.7797 3.6749 1.4576 4.9037 3.9289 2.1092 5.7342 1.0929 5.0176 1.0907 5.2442 1.0980
H7 2.0487 3.1424 1.0108 2.4746 2.1092 3.9289 2.3012 2.3807 4.4492 2.9641 4.3660 2.6120 4.4617
H8 2.0487 3.1424 2.4746 1.0108 3.9289 2.1092 2.3012 4.4492 2.3807 4.3660 2.9641 4.4617 2.6120
H9 3.3382 3.8140 2.0846 4.4123 1.0929 5.7342 2.3807 4.4492 6.4965 1.7778 5.9702 1.7865 6.0396
H10 3.3382 3.8140 4.4123 2.0846 5.7342 1.0929 4.4492 2.3807 6.4965 5.9702 1.7778 6.0396 1.7865
H11 2.6528 2.5686 2.0847 3.9929 1.0907 5.0176 2.9641 4.3660 1.7778 5.9702 5.0627 1.7712 5.1679
H12 2.6528 2.5686 3.9929 2.0847 5.0176 1.0907 4.3660 2.9641 5.9702 1.7778 5.0627 5.1679 1.7712
H13 2.8799 3.0284 2.1368 4.0780 1.0980 5.2442 2.6120 4.4617 1.7865 6.0396 1.7712 5.1679 5.7368
H14 2.8799 3.0284 4.0780 2.1368 5.2442 1.0980 4.4617 2.6120 6.0396 1.7865 5.1679 1.7712 5.7368
Maximum atom distance is 6.4965Å 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 119.306 C1 N4 C6 119.306
O2 C1 N3 122.784 O2 C1 N4 122.784
N3 C1 N4 114.431
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.703 C1 N4 H8 116.703
N3 C5 H9 108.803 N3 C5 H11 108.940
N3 C5 H13 112.714 N4 C6 H10 108.803
N4 C6 H12 108.940 N4 C6 H14 112.714
C5 N3 H7 116.230 C6 N4 H8 116.230
H9 C5 H11 109.017 H9 C5 H13 109.260
H10 C6 H12 109.017 H10 C6 H14 109.260
H11 C5 H13 108.047 H12 C6 H14 108.047

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