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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

MP2/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.5610 1.2177 0.0327   -0.5914 1.2032 0.0324
N2 1.5808 1.1011 0.0381   -1.6080 1.0610 0.0342
N3 -1.4837 1.1888 -0.0200   1.4535 1.2257 -0.0134
C4 2.1279 -0.1315 -0.0100   -2.1239 -0.1848 -0.0173
O5 1.5052 -1.1937 -0.0606   -1.4746 -1.2310 -0.0673
C6 -2.1330 0.0726 -0.0312   2.1306 0.1261 -0.0238
N7 -1.5337 -1.1373 0.1064   1.5613 -1.0987 0.1101
H8 -0.5164 -1.2007 0.0648   0.5461 -1.1875 0.0650
H9 2.1718 1.9184 0.0829   -2.2194 1.8632 0.0780
H10 3.2346 -0.1148 0.0003   -3.2307 -0.1959 -0.0108
H11 -2.1218 1.9788 -0.0944   2.0718 2.0315 -0.0846
H12 -3.2254 0.0065 -0.1189   3.2246 0.0875 -0.1079
H13 -2.0584 -1.9711 -0.1076   2.1075 -1.9187 -0.1032
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0265 2.0456 2.0682 2.5914 2.9280 3.1526 2.6478 1.7573 2.9875 2.7915 3.9783 4.1291
N2 1.0265 3.0663 1.3494 2.2981 3.8542 3.8360 3.1140 1.0096 2.0530 3.8074 4.9317 4.7648
N3 2.0456 3.0663 3.8454 3.8225 1.2914 2.3301 2.5793 3.7290 4.8951 1.0182 2.1074 3.2130
C4 2.0682 1.3494 3.8454 1.2323 4.2658 3.7990 2.8533 2.0524 1.1069 4.7455 5.3561 4.5737
O5 2.5914 2.2981 3.8225 1.2323 3.8524 3.0440 2.0255 3.1859 2.0392 4.8188 4.8808 3.6477
C6 2.9280 3.8542 1.2914 4.2658 3.8524 1.3572 2.0601 4.6852 5.3710 1.9072 1.0979 2.0465
N7 3.1526 3.8360 2.3301 3.7990 3.0440 1.3572 1.0201 4.8029 4.8778 3.1774 2.0545 1.0081
H8 2.6478 3.1140 2.5793 2.8533 2.0255 2.0601 1.0201 4.1177 3.9056 3.5654 2.9715 1.7323
H9 1.7573 1.0096 3.7290 2.0524 3.1859 4.6852 4.8029 4.1177 2.2957 4.2976 5.7293 5.7496
H10 2.9875 2.0530 4.8951 1.1069 2.0392 5.3710 4.8778 3.9056 2.2957 5.7518 6.4622 5.6101
H11 2.7915 3.8074 1.0182 4.7455 4.8188 1.9072 3.1774 3.5654 4.2976 5.7518 2.2602 3.9504
H12 3.9783 4.9317 2.1074 5.3561 4.8808 1.0979 2.0545 2.9715 5.7293 6.4622 2.2602 2.2963
H13 4.1291 4.7648 3.2130 4.5737 3.6477 2.0465 1.0081 1.7323 5.7496 5.6101 3.9504 2.2963
Maximum atom distance is 6.4622Å 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 125.730 N3 C6 N7 123.206
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.428 H1 N2 H9 119.328
H1 N3 C6 120.998 H1 N3 H11 128.121
N2 H1 N3 172.571 N2 C4 H10 113.036
N3 C6 H12 123.572 C4 N2 H9 120.244
C4 O5 H8 120.313 O5 C4 H10 121.235
O5 H8 N7 176.046 C6 N3 H11 110.787
C6 N7 H8 119.451 C6 N7 H13 119.074
N7 C6 H12 113.192 H8 N7 H13 117.322

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