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Geometry for N(CH3)2CONH2 (Urea, N,N-dimethyl-) 1A C1

1910171554
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) INChIKey=YBBLOADPFWKNGS-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.5436 0.6608 0.1641   -2.5933 0.4322 0.1468
O2 1.2340 -1.3371 -0.0606   -1.1102 -1.4410 -0.0735
C3 0.7611 -0.2117 -0.0171   -0.7392 -0.2783 -0.0234
N4 -0.5892 0.0406 -0.0361   0.5835 0.0928 -0.0315
H5 1.2798 1.7283 0.5014   -1.4316 1.6064 0.4964
N6 1.5829 0.9119 -0.0023   -1.6575 0.7680 -0.0118
H7 -2.2068 -1.0825 -0.7696   2.2996 -0.8801 -0.7559
H8 -2.0988 -1.0068 0.9984   2.1725 -0.8202 1.0115
H9 -0.9434 -1.9950 0.0796   1.1160 -1.9038 0.0813
C10 -1.5139 -1.0726 0.0757   1.6025 -0.9344 0.0842
H11 -1.2965 1.7940 0.9470   1.1254 1.8987 0.9616
H12 -2.1319 1.3387 -0.5386   2.0087 1.5242 -0.5189
H13 -0.5300 2.0502 -0.6384   0.3508 2.0912 -0.6289
C14 -1.1546 1.3746 -0.0570   1.0286 1.4717 -0.0446
Atom - Atom Distances (Å)
  H1 O2 C3 N4 H5 N6 H7 H8 H9 C10 H11 H12 H13 C14
H1 2.3994 1.9928 3.1998 1.6883 1.0068 5.1456 5.0029 4.3840 4.4132 4.0796 4.7763 3.4672 3.7730
O2 2.3994 1.2215 2.2854 3.1169 2.2767 3.5223 3.5126 2.2790 2.7641 4.1500 4.3264 3.8626 3.6137
C3 1.9928 1.2215 1.3738 2.0740 1.3921 3.1832 3.1373 2.4688 2.4343 3.0308 3.3234 2.6775 2.4876
N4 3.1998 2.2854 1.3738 2.5750 2.3406 2.1014 2.1086 2.0695 1.4515 2.1310 2.0778 2.0988 1.4490
H5 1.6883 3.1169 2.0740 2.5750 1.0061 4.6554 4.3753 4.3571 3.9789 2.6154 3.5879 2.1629 2.5226
N6 1.0068 2.2767 1.3921 2.3406 1.0061 4.3507 4.2706 3.8522 3.6790 3.1576 3.7775 2.4829 2.7769
H7 5.1456 3.5223 3.1832 2.1014 4.6554 4.3507 1.7729 1.7748 1.0930 3.4712 2.4333 3.5557 2.7662
H8 5.0029 3.5126 3.1373 2.1086 4.3753 4.2706 1.7729 1.7764 1.0944 2.9139 2.8044 3.8060 2.7706
H9 4.3840 2.2790 2.4688 2.0695 4.3571 3.8522 1.7748 1.7764 1.0847 3.9030 3.5928 4.1292 3.3790
C10 4.4132 2.7641 2.4343 1.4515 3.9789 3.6790 1.0930 1.0944 1.0847 3.0039 2.5638 3.3511 2.4769
H11 4.0796 4.1500 3.0308 2.1310 2.6154 3.1576 3.4712 2.9139 3.9030 3.0039 1.7641 1.7795 1.0973
H12 4.7763 4.3264 3.3234 2.0778 3.5879 3.7775 2.4333 2.8044 3.5928 2.5638 1.7641 1.7556 1.0900
H13 3.4672 3.8626 2.6775 2.0988 2.1629 2.4829 3.5557 3.8060 4.1292 3.3511 1.7795 1.7556 1.0884
C14 3.7730 3.6137 2.4876 1.4490 2.5226 2.7769 2.7662 2.7706 3.3790 2.4769 1.0973 1.0900 1.0884
Maximum atom distance is 5.1456Å between atoms H1 and H7.
picture of Urea, N,N-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C3 N4 123.314 O2 C3 N6 121.027
C3 N4 C10 118.967 C3 N4 C14 123.562
N4 C3 N6 115.604 C10 N4 C14 117.291
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N6 C3 111.332 H1 N6 H5 114.021
C3 N6 H5 118.845 N4 C10 H7 110.565
N4 C10 H8 111.057 N4 C10 H9 108.505
N4 C14 H11 112.899 N4 C14 H12 109.022
N4 C14 H13 110.806 H7 C10 H8 108.290
H7 C10 H9 109.178 H8 C10 H9 109.218
H11 C14 H12 107.512 H11 C14 H13 109.005
H12 C14 H13 107.396

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