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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

B3LYPultrafine_cp_opt/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0371 -1.3074 0.0000   0.4575 1.2253 0.0000
N2 -1.0411 -1.5507 0.0000   1.4863 1.1312 0.0000
N3 1.7459 -0.6160 0.0000   -1.4532 1.1470 0.0000
C4 -1.9811 -0.5975 0.0000   2.0679 -0.0747 0.0000
O5 -1.7678 0.6098 0.0000   1.4759 -1.1483 0.0000
C6 1.9640 0.6508 0.0000   -2.0689 0.0187 0.0000
N7 0.9831 1.5712 0.0000   -1.4380 -1.1693 0.0000
H8 0.0000 1.2932 0.0000   -0.4178 -1.2238 0.0000
H9 -1.3206 -2.5155 0.0000   2.0626 1.9539 0.0000
H10 -3.0120 -0.9876 0.0000   3.1695 -0.0386 0.0000
H11 2.6152 -1.1349 0.0000   -2.1082 1.9190 0.0000
H12 2.9697 1.0769 0.0000   -3.1584 -0.0596 0.0000
H13 1.2149 2.5456 0.0000   -1.9722 -2.0165 0.0000
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0331 1.9123 2.0696 2.5829 2.7997 3.0540 2.6008 1.7627 2.9921 2.6578 3.8374 4.0513
N2 1.0331 2.9396 1.3388 2.2795 3.7252 3.7207 3.0285 1.0045 2.0498 3.6798 4.7949 4.6765
N3 1.9123 2.9396 3.7270 3.7214 1.2854 2.3164 2.5871 3.6072 4.7723 1.0124 2.0890 3.2059
C4 2.0696 1.3388 3.7270 1.2260 4.1378 3.6728 2.7385 2.0286 1.1022 4.6276 5.2263 4.4826
O5 2.5829 2.2795 3.7214 1.2260 3.7320 2.9140 1.8953 3.1572 2.0248 4.7175 4.7605 3.5558
C6 2.7997 3.7252 1.2854 4.1378 3.7320 1.3451 2.0664 4.5622 5.2387 1.9007 1.0923 2.0375
N7 3.0540 3.7207 2.3164 3.6728 2.9140 1.3451 1.0217 4.6913 4.7443 3.1602 2.0472 1.0016
H8 2.6008 3.0285 2.5871 2.7385 1.8953 2.0664 1.0217 4.0312 3.7781 3.5686 2.9776 1.7449
H9 1.7627 1.0045 3.6072 2.0286 3.1572 4.5622 4.6913 4.0312 2.2793 4.1709 5.5958 5.6607
H10 2.9921 2.0498 4.7723 1.1022 2.0248 5.2387 4.7443 3.7781 2.2793 5.6291 6.3280 5.5091
H11 2.6578 3.6798 1.0124 4.6276 4.7175 1.9007 3.1602 3.5686 4.1709 5.6291 2.2401 3.9379
H12 3.8374 4.7949 2.0890 5.2263 4.7605 1.0923 2.0472 2.9776 5.5958 6.3280 2.2401 2.2883
H13 4.0513 4.6765 3.2059 4.4826 3.5558 2.0375 1.0016 1.7449 5.6607 5.5091 3.9379 2.2883
Maximum atom distance is 6.3280Å 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 125.382 N3 C6 N7 123.412
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.973 H1 N2 H9 119.783
H1 N3 C6 120.964 H1 N3 H11 127.969
N2 H1 N3 172.430 N2 C4 H10 113.870
N3 C6 H12 122.732 C4 N2 H9 119.244
C4 O5 H8 121.153 O5 C4 H10 120.747
O5 H8 N7 174.657 C6 N3 H11 111.067
C6 N7 H8 121.029 C6 N7 H13 119.799
N7 C6 H12 113.856 H8 N7 H13 119.172

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