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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

MP2/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.5698 1.2224 0.0343   -0.5375 1.2371 0.0273
N2 1.5823 1.0985 0.0400   -1.5530 1.1400 0.0277
N3 -1.4778 1.1884 -0.0212   1.5088 1.1490 -0.0166
C4 2.1210 -0.1364 -0.0102   -2.1237 -0.0805 -0.0217
O5 1.4994 -1.1895 -0.0627   -1.5299 -1.1498 -0.0674
C6 -2.1267 0.0756 -0.0318   2.1281 0.0194 -0.0201
N7 -1.5351 -1.1364 0.1098   1.5039 -1.1762 0.1219
H8 -0.5246 -1.2034 0.0612   0.4923 -1.2166 0.0679
H9 2.1756 1.9075 0.0852   -2.1250 1.9645 0.0671
H10 3.2278 -0.1277 0.0000   -3.2300 -0.0425 -0.0177
H11 -2.1145 1.9727 -0.0973   2.1663 1.9159 -0.0916
H12 -3.2192 0.0166 -0.1204   3.2192 -0.0687 -0.1024
H13 -2.0624 -1.9608 -0.1100   2.0105 -2.0148 -0.0924
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0201 2.0487 2.0626 2.5867 2.9309 3.1623 2.6613 1.7466 2.9814 2.7903 3.9793 4.1330
N2 1.0201 3.0621 1.3482 2.2918 3.8481 3.8364 3.1206 1.0043 2.0524 3.8012 4.9246 4.7609
N3 2.0487 3.0621 3.8349 3.8106 1.2882 2.3292 2.5761 3.7251 4.8862 1.0130 2.1013 3.2042
C4 2.0626 1.3482 3.8349 1.2239 4.2530 3.7922 2.8535 2.0469 1.1069 4.7323 5.3435 4.5650
O5 2.5867 2.2918 3.8106 1.2239 3.8406 3.0399 2.0279 3.1734 2.0294 4.8022 4.8707 3.6447
C6 2.9309 3.8481 1.2882 4.2530 3.8406 1.3562 2.0521 4.6775 5.3584 1.8982 1.0977 2.0389
N7 3.1623 3.8364 2.3292 3.7922 3.0399 1.3562 1.0139 4.7995 4.8697 3.1694 2.0540 1.0030
H8 2.6613 3.1206 2.5761 2.8535 2.0279 2.0521 1.0139 4.1194 3.9040 3.5553 2.9635 1.7228
H9 1.7466 1.0043 3.7251 2.0469 3.1734 4.6775 4.7995 4.1194 2.2927 4.2945 5.7203 5.7413
H10 2.9814 2.0524 4.8862 1.1069 2.0294 5.3584 4.8697 3.9040 2.2927 5.7411 6.4497 5.5998
H11 2.7903 3.8012 1.0130 4.7323 4.8022 1.8982 3.1694 3.5553 4.2945 5.7411 2.2467 3.9338
H12 3.9793 4.9246 2.1013 5.3435 4.8707 1.0977 2.0540 2.9635 5.7203 6.4497 2.2467 2.2909
H13 4.1330 4.7609 3.2042 4.5650 3.6447 2.0389 1.0030 1.7228 5.7413 5.5998 3.9338 2.2909
Maximum atom distance is 6.4497Å 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 125.932 N3 C6 N7 123.469
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.504 H1 N2 H9 119.261
H1 N3 C6 121.197 H1 N3 H11 128.122
N2 H1 N3 171.979 N2 C4 H10 113.075
N3 C6 H12 123.261 C4 N2 H9 120.235
C4 O5 H8 120.671 O5 C4 H10 120.993
O5 H8 N7 175.756 C6 N3 H11 110.586
C6 N7 H8 119.260 C6 N7 H13 118.837
N7 C6 H12 113.236 H8 N7 H13 117.339

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