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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

HF/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.6158 1.2159 0.0185   -1.0453 -0.8746 0.0185
N2 1.6127 1.0753 0.0199   -1.9060 -0.3523 0.0199
N3 -1.4647 1.1767 -0.0076   0.8822 -1.6589 -0.0076
C4 2.1190 -0.1561 -0.0055   -1.8858 0.9789 -0.0055
O5 1.4791 -1.1698 -0.0352   -0.8981 1.6582 -0.0352
C6 -2.1207 0.0976 -0.0192   1.9104 -0.9257 -0.0192
N7 -1.5627 -1.1201 0.0639   1.8777 0.4133 0.0639
H8 -0.5676 -1.2217 0.0363   1.0033 0.8990 0.0363
H9 2.2179 1.8591 0.0498   -2.7712 -0.8341 0.0498
H10 3.2101 -0.1838 0.0020   -2.8776 1.4345 0.0020
H11 -2.0723 1.9681 -0.0575   1.1285 -2.6257 -0.0575
H12 -3.2029 0.0745 -0.0812   2.9141 -1.3312 -0.0812
H13 -2.1218 -1.9251 -0.0721   2.7089 0.9326 -0.0721
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0068 2.0811 2.0354 2.5377 2.9564 3.1944 2.7097 1.7266 2.9478 2.7924 3.9868 4.1675
N2 1.0068 3.0793 1.3317 2.2498 3.8595 3.8607 3.1671 0.9907 2.0340 3.7925 4.9195 4.7914
N3 2.0811 3.0793 3.8236 3.7648 1.2629 2.3000 2.5611 3.7457 4.8688 0.9990 2.0595 3.1713
C4 2.0354 1.3317 3.8236 1.1991 4.2473 3.8064 2.8905 2.0184 1.0914 4.6992 5.3274 4.5955
O5 2.5377 2.2498 3.7648 1.1991 3.8164 3.0438 2.0486 3.1189 1.9924 4.7392 4.8447 3.6795
C6 2.9564 3.8595 1.2629 4.2473 3.8164 1.3420 2.0386 4.6830 5.3382 1.8716 1.0842 2.0233
N7 3.1944 3.8607 2.3000 3.8064 3.0438 1.3420 1.0006 4.8133 4.8641 3.1323 2.0343 0.9895
H8 2.7097 3.1671 2.5611 2.8905 2.0486 2.0386 1.0006 4.1533 3.9178 3.5282 2.9392 1.7094
H9 1.7266 0.9907 3.7457 2.0184 3.1189 4.6830 4.8133 4.1533 2.2716 4.2929 5.7084 5.7591
H10 2.9478 2.0340 4.8688 1.0914 1.9924 5.3382 4.8641 3.9178 2.2716 5.7042 6.4187 5.6095
H11 2.7924 3.7925 0.9990 4.6992 4.7392 1.8716 3.1323 3.5282 4.2929 5.7042 2.2056 3.8935
H12 3.9868 4.9195 2.0595 5.3274 4.8447 1.0842 2.0343 2.9392 5.7084 6.4187 2.2056 2.2731
H13 4.1675 4.7914 3.1713 4.5955 3.6795 2.0233 0.9895 1.7094 5.7591 5.6095 3.8935 2.2731
Maximum atom distance is 6.4187Å 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 125.402 N3 C6 N7 123.972
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.369 H1 N2 H9 119.630
H1 N3 C6 122.374 H1 N3 H11 126.426
N2 H1 N3 170.873 N2 C4 H10 113.791
N3 C6 H12 122.489 C4 N2 H9 119.998
C4 O5 H8 123.620 O5 C4 H10 120.808
O5 H8 N7 172.707 C6 N3 H11 111.135
C6 N7 H8 120.261 C6 N7 H13 119.647
N7 C6 H12 113.531 H8 N7 H13 118.394

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