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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/daug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.6129 1.2126 0.0001   -0.6427 1.1970 -0.0003
N2 1.6080 1.0799 0.0021   -1.6343 1.0397 -0.0007
N3 -1.4881 1.1749 -0.0023   1.4586 1.2115 0.0021
C4 2.1272 -0.1460 0.0003   -2.1229 -0.1987 -0.0047
O5 1.4978 -1.1665 -0.0034   -1.4684 -1.2033 -0.0078
C6 -2.1294 0.0855 -0.0000   2.1266 0.1383 0.0049
N7 -1.5511 -1.1226 0.0026   1.5784 -1.0838 0.0052
H8 -0.5571 -1.2159 0.0011   0.5871 -1.2017 0.0014
H9 2.2067 1.8671 0.0045   -2.2523 1.8119 0.0010
H10 3.2175 -0.1605 0.0028   -3.2126 -0.2402 -0.0047
H11 -2.1103 1.9548 -0.0039   2.0612 2.0065 0.0025
H12 -3.2112 0.0485 0.0002   3.2090 0.1280 0.0075
H13 -2.1093 -1.9370 0.0035   2.1566 -1.8842 0.0068
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0040 2.1014 2.0344 2.5383 2.9648 3.1837 2.6956 1.7230 2.9444 2.8225 3.9973 4.1629
N2 1.0040 3.0976 1.3313 2.2491 3.8674 3.8511 3.1557 0.9890 2.0320 3.8199 4.9284 4.7875
N3 2.1014 3.0976 3.8491 3.7945 1.2641 2.2984 2.5657 3.7591 4.8915 0.9976 2.0586 3.1734
C4 2.0344 1.3313 3.8491 1.1990 4.2628 3.8057 2.8896 2.0147 1.0905 4.7297 5.3419 4.5995
O5 2.5383 2.2491 3.7945 1.1990 3.8372 3.0492 2.0555 3.1154 1.9924 4.7708 4.8632 3.6885
C6 2.9648 3.8674 1.2641 4.2628 3.8372 1.3394 2.0410 4.6878 5.3526 1.8694 1.0825 2.0227
N7 3.1837 3.8511 2.2984 3.8057 3.0492 1.3394 0.9984 4.8020 4.8647 3.1278 2.0316 0.9874
H8 2.6956 3.1557 2.5657 2.8896 2.0555 2.0410 0.9984 4.1405 3.9194 3.5307 2.9398 1.7115
H9 1.7230 0.9890 3.7591 2.0147 3.1154 4.6878 4.8020 4.1405 2.2656 4.3179 5.7150 5.7532
H10 2.9444 2.0320 4.8915 1.0905 1.9924 5.3526 4.8647 3.9194 2.2656 5.7324 6.4321 5.6153
H11 2.8225 3.8199 0.9976 4.7297 4.7708 1.8694 3.1278 3.5307 4.3179 5.7324 2.2014 3.8919
H12 3.9973 4.9284 2.0586 5.3419 4.8632 1.0825 2.0316 2.9398 5.7150 6.4321 2.2014 2.2708
H13 4.1629 4.7875 3.1734 4.5995 3.6885 2.0227 0.9874 1.7115 5.7532 5.6153 3.8919 2.2708
Maximum atom distance is 6.4321Å 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 125.384 N3 C6 N7 123.943
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.546 H1 N2 H9 119.656
H1 N3 C6 121.506 H1 N3 H11 127.557
N2 H1 N3 171.380 N2 C4 H10 113.710
N3 C6 H12 122.443 C4 N2 H9 119.798
C4 O5 H8 123.040 O5 C4 H10 120.906
O5 H8 N7 173.265 C6 N3 H11 110.938
C6 N7 H8 120.935 C6 N7 H13 119.998
N7 C6 H12 113.615 H8 N7 H13 119.067

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