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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

PBEPBEultrafine/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0007 -1.2507 0.0000   0.0354 -1.2502 -0.0016
N2 -1.0920 -1.4054 0.0000   1.1321 -1.3733 0.0008
N3 1.5623 -0.8573 0.0000   -1.5370 -0.9020 -0.0049
C4 -1.9357 -0.3574 0.0000   1.9452 -0.3015 0.0042
O5 -1.6092 0.8726 0.0000   1.5834 0.9187 0.0050
C6 1.9323 0.4034 0.0000   -1.9431 0.3475 -0.0041
N7 1.0500 1.4278 0.0000   -1.0907 1.3970 -0.0006
H8 0.0000 1.2427 0.0000   -0.0358 1.2422 0.0016
H9 -1.4857 -2.3517 0.0000   1.5529 -2.3079 0.0005
H10 -3.0129 -0.6385 0.0000   3.0300 -0.5514 0.0064
H11 2.3617 -1.5148 0.0000   -2.3170 -1.5823 -0.0077
H12 2.9925 0.7129 0.0000   -3.0118 0.6263 -0.0062
H13 1.3957 2.3876 0.0000   -1.4639 2.3464 -0.0002
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.1036 1.6104 2.1325 2.6647 2.5431 2.8768 2.4935 1.8498 3.0751 2.3757 3.5786 3.8966
N2 1.1036 2.7103 1.3454 2.3360 3.5240 3.5518 2.8645 1.0249 2.0683 3.4554 4.6012 4.5361
N3 1.6104 2.7103 3.5335 3.6127 1.3139 2.3419 2.6175 3.3947 4.5804 1.0350 2.1239 3.2492
C4 2.1325 1.3454 3.5335 1.2726 3.9421 3.4787 2.5114 2.0444 1.1133 4.4505 5.0431 4.3166
O5 2.6647 2.3360 3.6127 1.2726 3.5725 2.7166 1.6513 3.2267 2.0625 4.6334 4.6045 3.3652
C6 2.5431 3.5240 1.3139 3.9421 3.5725 1.3521 2.1068 4.3902 5.0538 1.9657 1.1045 2.0555
N7 2.8768 3.5518 2.3419 3.4787 2.7166 1.3521 1.0662 4.5514 4.5582 3.2218 2.0699 1.0201
H8 2.4935 2.8645 2.6175 2.5114 1.6513 2.1068 1.0662 3.8894 3.5520 3.6307 3.0391 1.8052
H9 1.8498 1.0249 3.3947 2.0444 3.2267 4.3902 4.5514 3.8894 2.2950 3.9373 5.4265 5.5465
H10 3.0751 2.0683 4.5804 1.1133 2.0625 5.0538 4.5582 3.5520 2.2950 5.4455 6.1556 5.3473
H11 2.3757 3.4554 1.0350 4.4505 4.6334 1.9657 3.2218 3.6307 3.9373 5.4455 2.3153 4.0202
H12 3.5786 4.6012 2.1239 5.0431 4.6045 1.1045 2.0699 3.0391 5.4265 6.1556 2.3153 2.3140
H13 3.8966 4.5361 3.2492 4.3166 3.3652 2.0555 1.0201 1.8052 5.5465 5.3473 4.0202 2.3140
Maximum atom distance is 6.1556Å 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 126.303 N3 C6 N7 122.907
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.778 H1 N2 H9 120.647
H1 N3 C6 120.496 H1 N3 H11 126.420
N2 H1 N3 173.918 N2 C4 H10 114.209
N3 C6 H12 122.630 C4 N2 H9 118.575
C4 O5 H8 117.814 O5 C4 H10 119.488
O5 H8 N7 177.046 C6 N3 H11 113.084
C6 N7 H8 120.739 C6 N7 H13 119.455
N7 C6 H12 114.463 H8 N7 H13 119.806

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