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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/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0970   0.0970 -0.0000 0.0000
O2 0.0000 0.0000 1.3529   1.3529 -0.0001 0.0000
N3 0.0000 1.1654 -0.6464   -0.6464 0.0000 1.1654
N4 0.0000 -1.1654 -0.6464   -0.6464 0.0000 -1.1654
C5 0.0033 2.4754 -0.0071   -0.0071 0.0033 2.4754
C6 -0.0033 -2.4754 -0.0071   -0.0071 -0.0033 -2.4754
H7 -0.0019 1.1218 -1.6540   -1.6540 -0.0018 1.1218
H8 0.0019 -1.1218 -1.6540   -1.6540 0.0020 -1.1218
H9 0.8934 3.0546 -0.2814   -0.2813 0.8934 3.0546
H10 -0.8934 -3.0546 -0.2814   -0.2814 -0.8934 -3.0546
H11 0.0096 2.3074 1.0711   1.0711 0.0095 2.3074
H12 -0.0096 -2.3074 1.0711   1.0711 -0.0096 -2.3074
H13 -0.8902 3.0544 -0.2706   -0.2707 -0.8901 3.0544
H14 0.8902 -3.0544 -0.2706   -0.2706 0.8902 -3.0544
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2559 1.3823 1.3823 2.4775 2.4775 2.0795 2.0795 3.2050 3.2050 2.5046 2.5046 3.2026 3.2026
O2 1.2559 2.3142 2.3142 2.8243 2.8243 3.2093 3.2093 3.5776 3.5776 2.3245 2.3245 3.5718 3.5718
N3 1.3823 2.3142 2.3308 1.4577 3.6965 1.0085 2.4993 2.1214 4.3289 2.0626 3.8743 2.1218 4.3290
N4 1.3823 2.3142 2.3308 3.6965 1.4577 2.4993 1.0085 4.3289 2.1214 3.8743 2.0626 4.3290 2.1218
C5 2.4775 2.8243 1.4577 3.6965 4.9507 2.1318 3.9563 1.0968 5.6089 1.0912 4.9028 1.0968 5.6066
C6 2.4775 2.8243 3.6965 1.4577 4.9507 3.9563 2.1318 5.6089 1.0968 4.9028 1.0912 5.6066 1.0968
H7 2.0795 3.2093 1.0085 2.4993 2.1318 3.9563 2.2436 2.5341 4.4856 2.9719 4.3802 2.5373 4.4889
H8 2.0795 3.2093 2.4993 1.0085 3.9563 2.1318 2.2436 4.4856 2.5341 4.3802 2.9719 4.4889 2.5373
H9 3.2050 3.5776 2.1214 4.3289 1.0968 5.6089 2.5341 4.4856 6.3651 1.7801 5.6031 1.7836 6.1090
H10 3.2050 3.5776 4.3289 2.1214 5.6089 1.0968 4.4856 2.5341 6.3651 5.6031 1.7801 6.1090 1.7836
H11 2.5046 2.3245 2.0626 3.8743 1.0912 4.9028 2.9719 4.3802 1.7801 5.6031 4.6148 1.7799 5.5968
H12 2.5046 2.3245 3.8743 2.0626 4.9028 1.0912 4.3802 2.9719 5.6031 1.7801 4.6148 5.5968 1.7799
H13 3.2026 3.5718 2.1218 4.3290 1.0968 5.6066 2.5373 4.4889 1.7836 6.1090 1.7799 5.5968 6.3630
H14 3.2026 3.5718 4.3290 2.1218 5.6066 1.0968 4.4889 2.5373 6.1090 1.7836 5.5968 1.7799 6.3630
Maximum atom distance is 6.3651Å 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 121.449 C1 N4 C6 121.449
O2 C1 N3 122.534 O2 C1 N4 122.534
N3 C1 N4 114.932
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 120.057 C1 N4 H8 120.057
N3 C5 H9 111.514 N3 C5 H11 107.162
N3 C5 H13 111.541 N4 C6 H10 111.514
N4 C6 H12 107.162 N4 C6 H14 111.541
C5 N3 H7 118.494 C6 N4 H8 118.494
H9 C5 H11 108.889 H9 C5 H13 108.794
H10 C6 H12 108.889 H10 C6 H14 108.794
H11 C5 H13 108.867 H12 C6 H14 108.867

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