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Geometry for HCONH2CN2H4 (formamide aminomethanimine dimer) 1A C1

1910171554
InChI=1S/C2H7N3O/c1-3-7-5-2-6-8-4-1/h1-5H/b3-1- INChIKey=QJIDZIDMDYHMLH-IWQZZHSRSA-N

B3LYP/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4859 1.2128 0.0000   0.5188 -1.1991 0.0000
N2 1.5124 1.0950 0.0000   1.5417 -1.0533 0.0000
N3 -1.4273 1.1810 -0.0000   -1.3946 -1.2195 -0.0000
C4 2.0661 -0.1238 -0.0000   2.0619 0.1801 -0.0000
O5 1.4506 -1.1820 -0.0000   1.4178 1.2212 -0.0000
C6 -2.0685 0.0674 0.0000   -2.0659 -0.1238 0.0000
N7 -1.4654 -1.1345 0.0000   -1.4958 1.0941 0.0000
H8 -0.4466 -1.2130 0.0000   -0.4795 1.2004 -0.0000
H9 2.1071 1.9050 0.0000   2.1583 -1.8468 0.0000
H10 3.1685 -0.1125 -0.0000   3.1642 0.1989 -0.0000
H11 -2.0646 1.9680 -0.0000   -2.0101 -2.0236 -0.0000
H12 -3.1596 0.0141 0.0000   -3.1581 -0.1003 0.0000
H13 -2.0188 -1.9698 0.0000   -2.0718 1.9140 0.0000
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0333 1.9135 2.0696 2.5818 2.7994 3.0524 2.5988 1.7628 2.9921 2.6599 3.8375 4.0500
N2 1.0333 2.9410 1.3387 2.2779 3.7254 3.7200 3.0273 1.0048 2.0496 3.6820 4.7954 4.6758
N3 1.9135 2.9410 3.7291 3.7237 1.2849 2.3158 2.5871 3.6078 4.7744 1.0127 2.0886 3.2058
C4 2.0696 1.3387 3.7291 1.2242 4.1390 3.6732 2.7386 2.0292 1.1025 4.6301 5.2275 4.4827
O5 2.5818 2.2779 3.7237 1.2242 3.7343 2.9163 1.8974 3.1561 2.0236 4.7201 4.7628 3.5577
C6 2.7994 3.7254 1.2849 4.1390 3.7343 1.3448 2.0664 4.5620 5.2401 1.9006 1.0924 2.0378
N7 3.0524 3.7200 2.3158 3.6732 2.9163 1.3448 1.0218 4.6905 4.7452 3.1599 2.0469 1.0020
H8 2.5988 3.0273 2.5871 2.7386 1.8974 2.0664 1.0218 4.0303 3.7788 3.5688 2.9777 1.7450
H9 1.7628 1.0048 3.6078 2.0292 3.1561 4.5620 4.6905 4.0303 2.2797 4.1721 5.5958 5.6602
H10 2.9921 2.0496 4.7744 1.1025 2.0236 5.2401 4.7452 3.7788 2.2797 5.6315 6.3294 5.5098
H11 2.6599 3.6820 1.0127 4.6301 4.7201 1.9006 3.1599 3.5688 4.1721 5.6315 2.2398 3.9381
H12 3.8375 4.7954 2.0886 5.2275 4.7628 1.0924 2.0469 2.9777 5.5958 6.3294 2.2398 2.2886
H13 4.0500 4.6758 3.2058 4.4827 3.5577 2.0378 1.0020 1.7450 5.6602 5.5098 3.9381 2.2886
Maximum atom distance is 6.3294Å between atoms H10 and H12.
picture of formamide aminomethanimine dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 O5 125.388 N3 C6 N7 123.421
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.973 H1 N2 H9 119.740
H1 N3 C6 120.884 H1 N3 H11 128.044
N2 H1 N3 172.504 N2 C4 H10 113.844
N3 C6 H12 122.726 C4 N2 H9 119.287
C4 O5 H8 121.118 O5 C4 H10 120.768
O5 H8 N7 174.661 C6 N3 H11 111.072
C6 N7 H8 121.051 C6 N7 H13 119.824
N7 C6 H12 113.853 H8 N7 H13 119.126

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