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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0145 -1.2659 0.0000   0.0497 -1.2650 -0.0015
N2 -1.0679 -1.4548 0.0000   1.1080 -1.4246 0.0007
N3 1.6145 -0.7759 0.0000   -1.5923 -0.8205 -0.0047
C4 -1.9411 -0.4383 0.0000   1.9526 -0.3841 0.0040
O5 -1.6540 0.7863 0.0000   1.6315 0.8320 0.0048
C6 1.9339 0.4845 0.0000   -1.9467 0.4305 -0.0039
N7 1.0213 1.4774 0.0000   -1.0620 1.4484 -0.0006
H8 0.0000 1.2613 0.0000   -0.0351 1.2608 0.0015
H9 -1.4155 -2.4084 0.0000   1.4820 -2.3681 0.0004
H10 -2.9971 -0.7551 0.0000   3.0170 -0.6714 0.0061
H11 2.4291 -1.4009 0.0000   -2.3892 -1.4679 -0.0074
H12 2.9720 0.8325 0.0000   -2.9940 0.7495 -0.0059
H13 1.3259 2.4419 0.0000   -1.3933 2.4041 -0.0001
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0703 1.7011 2.0969 2.6267 2.6192 2.9323 2.5272 1.8079 3.0261 2.4473 3.6500 3.9426
N2 1.0703 2.7670 1.3401 2.3165 3.5738 3.6004 2.9186 1.0150 2.0522 3.4974 4.6425 4.5733
N3 1.7011 2.7670 3.5716 3.6227 1.3002 2.3300 2.5994 3.4419 4.6117 1.0268 2.1046 3.2307
C4 2.0969 1.3401 3.5716 1.2578 3.9834 3.5279 2.5800 2.0391 1.1025 4.4750 5.0748 4.3553
O5 2.6267 2.3165 3.6227 1.2578 3.6006 2.7632 1.7209 3.2036 2.0445 4.6320 4.6263 3.4089
C6 2.6192 3.5738 1.3002 3.9834 3.6006 1.3486 2.0841 4.4258 5.0845 1.9493 1.0949 2.0497
N7 2.9323 3.6004 2.3300 3.5279 2.7632 1.3486 1.0439 4.5867 4.5970 3.2041 2.0545 1.0114
H8 2.5272 2.9186 2.5994 2.5800 1.7209 2.0841 1.0439 3.9333 3.6123 3.6039 3.0028 1.7753
H9 1.8079 1.0150 3.4419 2.0391 3.2036 4.4258 4.5867 3.9333 2.2880 3.9745 5.4547 5.5715
H10 3.0261 2.0522 4.6117 1.1025 2.0445 5.0845 4.5970 3.6123 2.2880 5.4645 6.1767 5.3767
H11 2.4473 3.4974 1.0268 4.4750 4.6320 1.9493 3.2041 3.6039 3.9745 5.4645 2.2984 3.9980
H12 3.6500 4.6425 2.1046 5.0748 4.6263 1.0949 2.0545 3.0028 5.4547 6.1767 2.2984 2.3022
H13 3.9426 4.5733 3.2307 4.3553 3.4089 2.0497 1.0114 1.7753 5.5715 5.3767 3.9980 2.3022
Maximum atom distance is 6.1767Å 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 126.144 N3 C6 N7 123.192
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.493 H1 N2 H9 120.196
H1 N3 C6 120.964 H1 N3 H11 125.757
N2 H1 N3 173.426 N2 C4 H10 113.961
N3 C6 H12 122.753 C4 N2 H9 119.311
C4 O5 H8 119.218 O5 C4 H10 119.895
O5 H8 N7 175.923 C6 N3 H11 113.279
C6 N7 H8 120.640 C6 N7 H13 119.891
N7 C6 H12 114.055 H8 N7 H13 119.470

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