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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

MP2_cp_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4892 1.2096 0.0288   -0.9265 -0.9187 0.0288
N2 1.5167 1.1054 0.0324   -1.8296 -0.4179 0.0324
N3 -1.4535 1.1819 -0.0115   0.8698 -1.6592 -0.0115
C4 2.0864 -0.1119 -0.0098   -1.8733 0.9254 -0.0098
O5 1.4810 -1.1908 -0.0578   -0.8916 1.6782 -0.0578
C6 -2.0919 0.0561 -0.0362   1.9003 -0.8763 -0.0362
N7 -1.4737 -1.1404 0.1125   1.8039 0.4670 0.1125
H8 -0.4512 -1.1804 0.0643   0.8800 0.9069 0.0643
H9 2.1006 1.9277 0.0780   -2.6904 -0.9434 0.0780
H10 3.1901 -0.0852 0.0002   -2.8981 1.3360 0.0002
H11 -2.1114 1.9566 -0.0928   1.1690 -2.6305 -0.0928
H12 -3.1806 -0.0179 -0.1388   2.9300 -1.2375 -0.1388
H13 -1.9785 -1.9775 -0.1351   2.5979 1.0373 -0.1351
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0328 1.9433 2.0734 2.5986 2.8279 3.0630 2.5686 1.7648 2.9954 2.7085 3.8732 4.0341
N2 1.0328 2.9714 1.3447 2.2982 3.7586 3.7405 3.0163 1.0096 2.0540 3.7287 4.8327 4.6635
N3 1.9433 2.9714 3.7689 3.7739 1.2944 2.3256 2.5672 3.6325 4.8134 1.0197 2.1068 3.2051
C4 2.0734 1.3447 3.7689 1.2380 4.1818 3.7076 2.7544 2.0415 1.1041 4.6805 5.2694 4.4743
O5 2.5986 2.2982 3.7739 1.2380 3.7843 2.9600 1.9361 3.1823 2.0363 4.7763 4.8076 3.5487
C6 2.8279 3.7586 1.2944 4.1818 3.7843 1.3550 2.0570 4.5927 5.2840 1.9014 1.0960 2.0392
N7 3.0630 3.7405 2.3256 3.7076 2.9600 1.3550 1.0244 4.7105 4.7829 3.1686 2.0583 1.0085
H8 2.5686 3.0163 2.5672 2.7544 1.9361 2.0570 1.0244 4.0214 3.8030 3.5527 2.9736 1.7343
H9 1.7648 1.0096 3.6325 2.0415 3.1823 4.5927 4.7105 4.0214 2.2902 4.2156 5.6323 5.6511
H10 2.9954 2.0540 4.8134 1.1041 2.0363 5.2840 4.7829 3.8030 2.2902 5.6819 6.3726 5.5058
H11 2.7085 3.7287 1.0197 4.6805 4.7763 1.9014 3.1686 3.5527 4.2156 5.6819 2.2458 3.9366
H12 3.8732 4.8327 2.1068 5.2694 4.8076 1.0960 2.0583 2.9736 5.6323 6.3726 2.2458 2.2990
H13 4.0341 4.6635 3.2051 4.4743 3.5487 2.0392 1.0085 1.7343 5.6511 5.5058 3.9366 2.2990
Maximum atom distance is 6.3726Å 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 125.654 N3 C6 N7 122.739
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.850 H1 N2 H9 119.563
H1 N3 C6 120.390 H1 N3 H11 129.486
N2 H1 N3 173.317 N2 C4 H10 113.665
N3 C6 H12 123.397 C4 N2 H9 119.584
C4 O5 H8 118.746 O5 C4 H10 120.682
O5 H8 N7 177.859 C6 N3 H11 109.935
C6 N7 H8 119.000 C6 N7 H13 118.534
N7 C6 H12 113.822 H8 N7 H13 117.105

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