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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0369 -1.2967 0.0000   0.0706 -1.2953 -0.0017
N2 -1.0423 -1.5313 0.0000   1.0817 -1.5037 0.0016
N3 1.7223 -0.6465 0.0000   -1.7049 -0.6910 -0.0070
C4 -1.9745 -0.5689 0.0000   1.9886 -0.5174 0.0062
O5 -1.7456 0.6416 0.0000   1.7283 0.6867 0.0071
C6 1.9597 0.6239 0.0000   -1.9752 0.5728 -0.0061
N7 0.9834 1.5490 0.0000   -1.0233 1.5229 -0.0014
H8 0.0000 1.2732 0.0000   -0.0331 1.2728 0.0018
H9 -1.3383 -2.4907 0.0000   1.4026 -2.4551 0.0013
H10 -3.0060 -0.9476 0.0000   3.0296 -0.8692 0.0094
H11 2.5973 -1.1586 0.0000   -2.5663 -1.2257 -0.0108
H12 2.9680 1.0385 0.0000   -2.9940 0.9610 -0.0091
H13 1.2245 2.5209 0.0000   -1.2896 2.4882 -0.0009
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0324 1.8755 2.0698 2.5839 2.7704 3.0231 2.5701 1.7662 2.9895 2.6379 3.8056 4.0206
N2 1.0324 2.9027 1.3398 2.2839 3.6955 3.6867 2.9919 1.0040 2.0486 3.6587 4.7630 4.6431
N3 1.8755 2.9027 3.6976 3.6994 1.2924 2.3165 2.5791 3.5733 4.7379 1.0138 2.0955 3.2063
C4 2.0698 1.3398 3.6976 1.2320 4.1110 3.6379 2.7003 2.0243 1.0988 4.6097 5.1973 4.4475
O5 2.5839 2.2839 3.6994 1.2320 3.7053 2.8759 1.8563 3.1586 2.0283 4.7012 4.7303 3.5147
C6 2.7704 3.6955 1.2924 4.1110 3.7053 1.3449 2.0645 4.5362 5.2084 1.8931 1.0902 2.0345
N7 3.0231 3.6867 2.3165 3.6379 2.8759 1.3449 1.0214 4.6593 4.7062 3.1521 2.0492 1.0014
H8 2.5701 2.9919 2.5791 2.7003 1.8563 2.0645 1.0214 3.9947 3.7373 3.5581 2.9773 1.7482
H9 1.7662 1.0040 3.5733 2.0243 3.1586 4.5362 4.6593 3.9947 2.2721 4.1550 5.5677 5.6289
H10 2.9895 2.0486 4.7379 1.0988 2.0283 5.2084 4.7062 3.7373 2.2721 5.6073 6.2955 5.4706
H11 2.6379 3.6587 1.0138 4.6097 4.7012 1.8931 3.1521 3.5581 4.1550 5.6073 2.2281 3.9272
H12 3.8056 4.7630 2.0955 5.1973 4.7303 1.0902 2.0492 2.9773 5.5677 6.2955 2.2281 2.2885
H13 4.0206 4.6431 3.2063 4.4475 3.5147 2.0345 1.0014 1.7482 5.6289 5.4706 3.9272 2.2885
Maximum atom distance is 6.2955Å 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 125.204 N3 C6 N7 122.875
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.953 H1 N2 H9 120.282
H1 N3 C6 120.866 H1 N3 H11 129.379
N2 H1 N3 172.851 N2 C4 H10 113.928
N3 C6 H12 122.933 C4 N2 H9 118.765
C4 O5 H8 120.600 O5 C4 H10 120.868
O5 H8 N7 175.774 C6 N3 H11 109.755
C6 N7 H8 120.877 C6 N7 H13 119.526
N7 C6 H12 114.192 H8 N7 H13 119.597

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