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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

PBEPBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0017 -1.2507 0.0000   0.0343 -1.2502 -0.0017
N2 -1.0921 -1.4053 0.0000   1.1321 -1.3733 0.0007
N3 1.5621 -0.8575 0.0000   -1.5367 -0.9021 -0.0049
C4 -1.9357 -0.3573 0.0000   1.9452 -0.3014 0.0042
O5 -1.6094 0.8729 0.0000   1.5836 0.9189 0.0051
C6 1.9324 0.4031 0.0000   -1.9432 0.3473 -0.0041
N7 1.0504 1.4278 0.0000   -1.0911 1.3970 -0.0006
H8 0.0000 1.2430 0.0000   -0.0358 1.2425 0.0017
H9 -1.4861 -2.3515 0.0000   1.5533 -2.3077 0.0004
H10 -3.0130 -0.6383 0.0000   3.0301 -0.5512 0.0064
H11 2.3611 -1.5154 0.0000   -2.3164 -1.5828 -0.0077
H12 2.9927 0.7122 0.0000   -3.0120 0.6256 -0.0063
H13 1.3963 2.3875 0.0000   -1.4645 2.3463 -0.0002
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.1047 1.6091 2.1335 2.6655 2.5422 2.8765 2.4937 1.8508 3.0762 2.3742 3.5776 3.8964
N2 1.1047 2.7101 1.3453 2.3362 3.5239 3.5520 2.8647 1.0250 2.0683 3.4549 4.6010 4.5363
N3 1.6091 2.7101 3.5334 3.6128 1.3139 2.3419 2.6177 3.3946 4.5803 1.0350 2.1238 3.2492
C4 2.1335 1.3453 3.5334 1.2727 3.9421 3.4790 2.5116 2.0442 1.1133 4.4501 5.0431 4.3170
O5 2.6655 2.3362 3.6128 1.2727 3.5728 2.7170 1.6514 3.2267 2.0625 4.6334 4.6049 3.3658
C6 2.5422 3.5239 1.3139 3.9421 3.5728 1.3520 2.1070 4.3902 5.0538 1.9658 1.1044 2.0555
N7 2.8765 3.5520 2.3419 3.4790 2.7170 1.3520 1.0665 4.5516 4.5584 3.2219 2.0700 1.0202
H8 2.4937 2.8647 2.6177 2.5116 1.6514 2.1070 1.0665 3.8896 3.5521 3.6309 3.0394 1.8054
H9 1.8508 1.0250 3.3946 2.0442 3.2267 4.3902 4.5516 3.8896 2.2948 3.9370 5.4264 5.5468
H10 3.0762 2.0683 4.5803 1.1133 2.0625 5.0538 4.5584 3.5521 2.2948 5.4451 6.1556 5.3477
H11 2.3742 3.4549 1.0350 4.4501 4.6334 1.9658 3.2219 3.6309 3.9370 5.4451 2.3154 4.0204
H12 3.5776 4.6010 2.1238 5.0431 4.6049 1.1044 2.0700 3.0394 5.4264 6.1556 2.3154 2.3142
H13 3.8964 4.5363 3.2492 4.3170 3.3658 2.0555 1.0202 1.8054 5.5468 5.3477 4.0204 2.3142
Maximum atom distance is 6.1556Å 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 126.310 N3 C6 N7 122.909
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.788 H1 N2 H9 120.654
H1 N3 C6 120.514 H1 N3 H11 126.389
N2 H1 N3 173.902 N2 C4 H10 114.214
N3 C6 H12 122.619 C4 N2 H9 118.558
C4 O5 H8 117.808 O5 C4 H10 119.476
O5 H8 N7 177.027 C6 N3 H11 113.097
C6 N7 H8 120.742 C6 N7 H13 119.455
N7 C6 H12 114.473 H8 N7 H13 119.803

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