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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

MP2/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.0262 -1.2934 0.0000   0.0600 -1.2923 -0.0016
N2 -1.0498 -1.5168 0.0000   1.0891 -1.4888 0.0017
N3 1.6923 -0.7081 0.0000   -1.6732 -0.7521 -0.0068
C4 -1.9696 -0.5245 0.0000   1.9826 -0.4728 0.0061
O5 -1.7291 0.7189 0.0000   1.7097 0.7638 0.0069
C6 1.9632 0.5732 0.0000   -1.9775 0.5217 -0.0061
N7 0.9977 1.5322 0.0000   -1.0374 1.5056 -0.0015
H8 0.0000 1.2730 0.0000   -0.0333 1.2725 0.0017
H9 -1.3581 -2.4814 0.0000   1.4225 -2.4450 0.0015
H10 -3.0094 -0.8863 0.0000   3.0315 -0.8073 0.0093
H11 2.5431 -1.2857 0.0000   -2.5086 -1.3518 -0.0105
H12 2.9835 0.9711 0.0000   -3.0078 0.8928 -0.0091
H13 1.2566 2.5082 0.0000   -1.3217 2.4745 -0.0011
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0477 1.8154 2.0900 2.6361 2.7280 3.0054 2.5665 1.7847 3.0109 2.5694 3.7665 4.0122
N2 1.0477 2.8589 1.3530 2.3366 3.6670 3.6727 2.9807 1.0126 2.0585 3.6004 4.7389 4.6389
N3 1.8154 2.8589 3.6665 3.7070 1.3097 2.3455 2.6055 3.5283 4.7050 1.0284 2.1183 3.2457
C4 2.0900 1.3530 3.6665 1.2664 4.0831 3.6104 2.6665 2.0502 1.1010 4.5765 5.1740 4.4278
O5 2.6361 2.3366 3.7070 1.2664 3.6952 2.8455 1.8157 3.2217 2.0533 4.7191 4.7193 3.4807
C6 2.7280 3.6670 1.3097 4.0831 3.6952 1.3608 2.0842 4.5124 5.1824 1.9473 1.0951 2.0600
N7 3.0054 3.6727 2.3455 3.6104 2.8455 1.3608 1.0308 4.6538 4.6804 3.2139 2.0635 1.0098
H8 2.5665 2.9807 2.6055 2.6665 1.8157 2.0842 1.0308 3.9924 3.7039 3.6076 2.9987 1.7620
H9 1.7847 1.0126 3.5283 2.0502 3.2217 4.5124 4.6538 3.9924 2.2959 4.0803 5.5470 5.6331
H10 3.0109 2.0585 4.7050 1.1010 2.0533 5.1824 4.6804 3.7039 2.2959 5.5669 6.2741 5.4517
H11 2.5694 3.6004 1.0284 4.5765 4.7191 1.9473 3.2139 3.6076 4.0803 5.5669 2.2994 4.0061
H12 3.7665 4.7389 2.1183 5.1740 4.7193 1.0951 2.0635 2.9987 5.5470 6.2741 2.2994 2.3119
H13 4.0122 4.6389 3.2457 4.4278 3.4807 2.0600 1.0098 1.7620 5.6331 5.4517 4.0061 2.3119
Maximum atom distance is 6.2741Å 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 126.224 N3 C6 N7 122.864
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.518 H1 N2 H9 120.031
H1 N3 C6 120.748 H1 N3 H11 127.023
N2 H1 N3 173.502 N2 C4 H10 113.641
N3 C6 H12 123.247 C4 N2 H9 119.452
C4 O5 H8 118.717 O5 C4 H10 120.135
O5 H8 N7 176.794 C6 N3 H11 112.229
C6 N7 H8 120.633 C6 N7 H13 119.952
N7 C6 H12 113.889 H8 N7 H13 119.416

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