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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

B3LYP_cp_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4756 1.2130 0.0180   -0.8012 -1.0275 0.0180
N2 1.5066 1.1037 0.0226   -1.7584 -0.6292 0.0226
N3 -1.4407 1.1820 -0.0118   1.0446 -1.5432 -0.0118
C4 2.0740 -0.1160 -0.0049   -1.9552 0.7016 -0.0049
O5 1.4717 -1.1874 -0.0449   -1.0728 1.5572 -0.0449
C6 -2.0782 0.0607 -0.0233   1.9749 -0.6497 -0.0233
N7 -1.4655 -1.1416 0.0831   1.7298 0.6772 0.0831
H8 -0.4421 -1.1995 0.0407   0.7653 1.0240 0.0407
H9 2.0920 1.9250 0.0641   -2.5534 -1.2499 0.0641
H10 3.1812 -0.0831 0.0102   -3.0260 0.9851 0.0102
H11 -2.0947 1.9606 -0.0666   1.4500 -2.4757 -0.0666
H12 -3.1713 -0.0132 -0.0942   3.0438 -0.8900 -0.0942
H13 -1.9922 -1.9804 -0.1006   2.4735 1.3314 -0.1006
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0368 1.9168 2.0789 2.5997 2.8020 3.0523 2.5813 1.7669 3.0000 2.6782 3.8491 4.0376
N2 1.0368 2.9485 1.3455 2.2924 3.7337 3.7253 3.0170 1.0095 2.0525 3.7029 4.8107 4.6657
N3 1.9168 2.9485 3.7468 3.7546 1.2899 2.3257 2.5829 3.6108 4.7919 1.0183 2.1048 3.2113
C4 2.0789 1.3455 3.7468 1.2298 4.1560 3.6862 2.7399 2.0423 1.1077 4.6577 5.2471 4.4743
O5 2.5997 2.2924 3.7546 1.2298 3.7630 2.9404 1.9158 3.1755 2.0359 4.7571 4.7894 3.5540
C6 2.8020 3.7337 1.2899 4.1560 3.7630 1.3536 2.0661 4.5688 5.2615 1.9004 1.0978 2.0444
N7 3.0523 3.7253 2.3257 3.6862 2.9404 1.3536 1.0259 4.6968 4.7663 3.1689 2.0529 1.0074
H8 2.5813 3.0170 2.5829 2.7399 1.9158 2.0661 1.0259 4.0231 3.7916 3.5677 2.9789 1.7414
H9 1.7669 1.0095 3.6108 2.0423 3.1755 4.5688 4.6968 4.0231 2.2851 4.1889 5.6110 5.6533
H10 3.0000 2.0525 4.7919 1.1077 2.0359 5.2615 4.7663 3.7916 2.2851 5.6584 6.3537 5.5115
H11 2.6782 3.7029 1.0183 4.6577 4.7571 1.9004 3.1689 3.5677 4.1889 5.6584 2.2484 3.9424
H12 3.8491 4.8107 2.1048 5.2471 4.7894 1.0978 2.0529 2.9789 5.6110 6.3537 2.2484 2.2935
H13 4.0376 4.6657 3.2113 4.4743 3.5540 2.0444 1.0074 1.7414 5.6533 5.5115 3.9424 2.2935
Maximum atom distance is 6.3537Å 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 125.723 N3 C6 N7 123.210
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.990 H1 N2 H9 119.409
H1 N3 C6 120.552 H1 N3 H11 129.094
N2 H1 N3 172.990 N2 C4 H10 113.220
N3 C6 H12 123.446 C4 N2 H9 119.593
C4 O5 H8 119.560 O5 C4 H10 121.058
O5 H8 N7 176.398 C6 N3 H11 110.286
C6 N7 H8 119.895 C6 N7 H13 119.248
N7 C6 H12 113.326 H8 N7 H13 117.844

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