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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

PBEPBE/6-311+G(3df,2pd)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0257 -1.2836 0.0000   0.3850 1.2247 0.0000
N2 -1.0542 -1.5050 0.0000   1.4343 1.1485 0.0000
N3 1.7047 -0.6888 0.0000   -1.4427 1.1397 0.0000
C4 -1.9767 -0.5290 0.0000   2.0457 -0.0472 0.0000
O5 -1.7378 0.6842 0.0000   1.4758 -1.1446 0.0000
C6 1.9629 0.5815 0.0000   -2.0472 -0.0070 0.0000
N7 1.0036 1.5284 0.0000   -1.3924 -1.1851 0.0000
H8 0.0000 1.2715 0.0000   -0.3570 -1.2204 0.0000
H9 -1.3637 -2.4697 0.0000   2.0022 1.9876 0.0000
H10 -3.0260 -0.9003 0.0000   3.1570 0.0145 0.0000
H11 2.5673 -1.2344 0.0000   -2.1175 1.9055 0.0000
H12 2.9892 0.9829 0.0000   -3.1449 -0.1041 0.0000
H13 1.2651 2.5036 0.0000   -1.9171 -2.0477 0.0000
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0520 1.8297 2.0918 2.6084 2.7264 2.9944 2.5553 1.7880 3.0246 2.5934 3.7718 4.0011
N2 1.0520 2.8770 1.3430 2.2935 3.6683 3.6655 2.9699 1.0132 2.0625 3.6315 4.7475 4.6312
N3 1.8297 2.8770 3.6848 3.7062 1.2963 2.3254 2.5979 3.5477 4.7354 1.0206 2.1082 3.2225
C4 2.0918 1.3430 3.6848 1.2365 4.0932 3.6215 2.6738 2.0353 1.1130 4.5984 5.1910 4.4391
O5 2.6084 2.2935 3.7062 1.2365 3.7022 2.8685 1.8344 3.1761 2.0420 4.7133 4.7365 3.5110
C6 2.7264 3.6683 1.2963 4.0932 3.7022 1.3479 2.0807 4.5140 5.2043 1.9138 1.1020 2.0449
N7 2.9944 3.6655 2.3254 3.6215 2.8685 1.3479 1.0360 4.6464 4.7049 3.1745 2.0591 1.0096
H8 2.5553 2.9699 2.5979 2.6738 1.8344 2.0807 1.0360 3.9821 3.7247 3.5876 3.0031 1.7659
H9 1.7880 1.0132 3.5477 2.0353 3.1761 4.5140 4.6464 3.9821 2.2862 4.1205 5.5559 5.6253
H10 3.0246 2.0625 4.7354 1.1130 2.0420 5.2043 4.7049 3.7247 2.2862 5.6032 6.3031 5.4771
H11 2.5934 3.6315 1.0206 4.5984 4.7133 1.9138 3.1745 3.5876 4.1205 5.6032 2.2571 3.9583
H12 3.7718 4.7475 2.1082 5.1910 4.7365 1.1020 2.0591 3.0031 5.5559 6.3031 2.2571 2.2990
H13 4.0011 4.6312 3.2225 4.4391 3.5110 2.0449 1.0096 1.7659 5.6253 5.4771 3.9583 2.2990
Maximum atom distance is 6.3031Å 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 125.475 N3 C6 N7 123.135
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 121.236 H1 N2 H9 119.937
H1 N3 C6 120.460 H1 N3 H11 128.720
N2 H1 N3 173.183 N2 C4 H10 113.902
N3 C6 H12 122.852 C4 N2 H9 118.827
C4 O5 H8 119.812 O5 C4 H10 120.623
O5 H8 N7 175.680 C6 N3 H11 110.820
C6 N7 H8 121.019 C6 N7 H13 119.621
N7 C6 H12 114.012 H8 N7 H13 119.360

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