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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_cp_opt/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.4844 1.2129 -0.0000   -0.4483 -1.2267 0.0000
N2 -1.5155 1.0994 0.0000   -1.4822 -1.1438 0.0000
N3 1.4279 1.1860 0.0000   1.4624 -1.1432 0.0000
C4 -2.0767 -0.1218 0.0000   -2.0794 0.0603 -0.0000
O5 -1.4589 -1.1904 -0.0000   -1.4935 1.1466 -0.0000
C6 2.0784 0.0687 0.0000   2.0795 -0.0071 0.0000
N7 1.4748 -1.1389 -0.0000   1.4405 1.1821 -0.0000
H8 0.4527 -1.2165 -0.0000   0.4164 1.2294 -0.0000
H9 -2.1071 1.9165 0.0000   -2.0494 -1.9780 0.0000
H10 -3.1818 -0.1100 0.0000   -3.1837 0.0157 -0.0000
H11 2.0684 1.9755 0.0000   2.1260 -1.9134 0.0000
H12 3.1738 0.0167 0.0000   3.1729 0.0773 0.0000
H13 2.0284 -1.9787 -0.0000   1.9689 2.0379 -0.0000
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0373 1.9125 2.0777 2.5934 2.8067 3.0611 2.6039 1.7686 3.0043 2.6643 3.8489 4.0621
N2 1.0373 2.9447 1.3440 2.2905 3.7388 3.7353 3.0392 1.0088 2.0590 3.6894 4.8127 4.6941
N3 1.9125 2.9447 3.7407 3.7391 1.2929 2.3254 2.5929 3.6097 4.7884 1.0166 2.1013 3.2212
C4 2.0777 1.3440 3.7407 1.2343 4.1595 3.6943 2.7561 2.0385 1.1052 4.6455 5.2523 4.5055
O5 2.5934 2.2905 3.7391 1.2343 3.7547 2.9342 1.9118 3.1737 2.0336 4.7397 4.7874 3.5753
C6 2.8067 3.7388 1.2929 4.1595 3.7547 1.3501 2.0724 4.5753 5.2632 1.9069 1.0966 2.0480
N7 3.0611 3.7353 2.3254 3.6943 2.9342 1.3501 1.0251 4.7081 4.7689 3.1705 2.0548 1.0058
H8 2.6039 3.0392 2.5929 2.7561 1.9118 2.0724 1.0251 4.0457 3.7991 3.5777 2.9876 1.7504
H9 1.7686 1.0088 3.6097 2.0385 3.1737 4.5753 4.7081 4.0457 2.2938 4.1759 5.6123 5.6811
H10 3.0043 2.0590 4.7884 1.1052 2.0336 5.2632 4.7689 3.7991 2.2938 5.6492 6.3569 5.5352
H11 2.6643 3.6894 1.0166 4.6455 4.7397 1.9069 3.1705 3.5777 4.1759 5.6492 2.2492 3.9545
H12 3.8489 4.8127 2.1013 5.2523 4.7874 1.0966 2.0548 2.9876 5.6123 6.3569 2.2492 2.3008
H13 4.0621 4.6941 3.2212 4.5055 3.5753 2.0480 1.0058 1.7504 5.6811 5.5352 3.9545 2.3008
Maximum atom distance is 6.3569Å 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 125.286 N3 C6 N7 123.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.962 H1 N2 H9 119.629
H1 N3 C6 121.014 H1 N3 H11 128.243
N2 H1 N3 172.912 N2 C4 H10 114.069
N3 C6 H12 122.924 C4 N2 H9 119.409
C4 O5 H8 120.816 O5 C4 H10 120.645
O5 H8 N7 174.879 C6 N3 H11 110.743
C6 N7 H8 120.895 C6 N7 H13 120.050
N7 C6 H12 113.840 H8 N7 H13 119.055

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