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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_cp/aug-cc-pVTZ


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
H1 -0.0508 -1.3560 0.0000
N2 -1.0102 -1.6519 0.0000
N3 1.8428 -0.4464 0.0000
C4 -1.9946 -0.7558 0.0000
O5 -1.8499 0.4345 0.0000
C6 1.9716 0.8111 0.0000
N7 0.9419 1.6678 0.0000
H8 0.0000 1.3373 0.0000
H9 -1.2243 -2.6174 0.0000
H10 -2.9910 -1.1988 0.0000
H11 2.7332 -0.8963 0.0000
H12 2.9393 1.2959 0.0000
H13 1.1089 2.6408 0.0000
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0039 2.1007 2.0344 2.5382 2.9642 3.1826 2.6938 1.7228 2.9444 2.8217 3.9967 4.1617
N2 1.0039 3.0972 1.3312 2.2490 3.8674 3.8511 3.1552 0.9890 2.0320 3.8188 4.9283 4.7873
N3 2.1007 3.0972 3.8499 3.7963 1.2641 2.2981 2.5647 3.7577 4.8920 0.9976 2.0586 3.1733
C4 2.0344 1.3312 3.8499 1.1990 4.2645 3.8075 2.8913 2.0147 1.0904 4.7299 5.3435 4.6010
O5 2.5382 2.2490 3.7963 1.1990 3.8400 3.0521 2.0584 3.1153 1.9924 4.7724 4.8661 3.6909
C6 2.9642 3.8674 1.2641 4.2645 3.8400 1.3395 2.0406 4.6870 5.3541 1.8696 1.0824 2.0229
N7 3.1826 3.8511 2.2981 3.8075 3.0521 1.3395 0.9982 4.8016 4.8667 3.1278 2.0317 0.9872
H8 2.6938 3.1552 2.5647 2.8913 2.0584 2.0406 0.9982 4.1399 3.9214 3.5298 2.9396 1.7114
H9 1.7228 0.9890 3.7577 2.0147 3.1153 4.6870 4.8016 4.1399 2.2658 4.3155 5.7140 5.7526
H10 2.9444 2.0320 4.8920 1.0904 1.9924 5.3541 4.8667 3.9214 2.2658 5.7321 6.4336 5.6171
H11 2.8217 3.8188 0.9976 4.7299 4.7724 1.8696 3.1278 3.5298 4.3155 5.7321 2.2019 3.8923
H12 3.9967 4.9283 2.0586 5.3435 4.8661 1.0824 2.0317 2.9396 5.7140 6.4336 2.2019 2.2715
H13 4.1617 4.7873 3.1733 4.6010 3.6909 2.0229 0.9872 1.7114 5.7526 5.6171 3.8923 2.2715
Maximum atom distance is 6.4336Å between atoms H10 and H12.
picture of formamide aminomethanimine dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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