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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/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4977 1.2163 -0.0003   -0.8462 -1.0055 -0.0003
N2 1.5250 1.0912 0.0234   -1.7858 -0.5720 0.0234
N3 -1.4116 1.1846 -0.0125   0.9812 -1.5599 -0.0125
C4 2.0657 -0.1342 -0.0026   -1.9254 0.7601 -0.0026
O5 1.4382 -1.1872 -0.0411   -1.0057 1.5704 -0.0411
C6 -2.0671 0.0789 -0.0180   1.9437 -0.7079 -0.0180
N7 -1.4833 -1.1319 0.0682   1.7586 0.6235 0.0682
H8 -0.4648 -1.2181 0.0258   0.8154 1.0173 0.0258
H9 2.1258 1.8977 0.0509   -2.6047 -1.1559 0.0509
H10 3.1695 -0.1369 0.0157   -2.9754 1.1005 0.0157
H11 -2.0373 1.9810 -0.0575   1.3331 -2.5096 -0.0575
H12 -3.1597 0.0377 -0.0671   2.9964 -1.0032 -0.0671
H13 -2.0389 -1.9561 -0.0691   2.5398 1.2381 -0.0691
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0351 1.9096 2.0694 2.5812 2.8058 3.0730 2.6179 1.7657 2.9949 2.6485 3.8432 4.0624
N2 1.0351 2.9382 1.3397 2.2810 3.7322 3.7409 3.0483 1.0061 2.0525 3.6726 4.8025 4.6900
N3 1.9096 2.9382 3.7190 3.7078 1.2854 2.3191 2.5828 3.6091 4.7679 1.0138 2.0915 3.2033
C4 2.0694 1.3397 3.7190 1.2263 4.1383 3.6873 2.7530 2.0335 1.1040 4.6165 5.2286 4.4912
O5 2.5812 2.2810 3.7078 1.2263 3.7271 2.9241 1.9044 3.1619 2.0258 4.7029 4.7583 3.5612
C6 2.8058 3.7322 1.2854 4.1383 3.7271 1.3470 2.0620 4.5709 5.2412 1.9027 1.0944 2.0359
N7 3.0730 3.7409 2.3191 3.6873 2.9241 1.3470 1.0230 4.7122 4.7583 3.1643 2.0486 1.0034
H8 2.6179 3.0483 2.5828 2.7530 1.9044 2.0620 1.0230 4.0522 3.7917 3.5657 2.9746 1.7411
H9 1.7657 1.0061 3.6091 2.0335 3.1619 4.5709 4.7122 4.0522 2.2869 4.1654 5.6045 5.6755
H10 2.9949 2.0525 4.7679 1.1040 2.0258 5.2412 4.7583 3.7917 2.2869 5.6215 6.3321 5.5176
H11 2.6485 3.6726 1.0138 4.6165 4.7029 1.9027 3.1643 3.5657 4.1654 5.6215 2.2441 3.9371
H12 3.8432 4.8025 2.0915 5.2286 4.7583 1.0944 2.0486 2.9746 5.6045 6.3321 2.2441 2.2873
H13 4.0624 4.6900 3.2033 4.4912 3.5612 2.0359 1.0034 1.7411 5.6755 5.5176 3.9371 2.2873
Maximum atom distance is 6.3321Å 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 125.414 N3 C6 N7 123.498
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.706 H1 N2 H9 119.766
H1 N3 C6 121.615 H1 N3 H11 127.185
N2 H1 N3 172.052 N2 C4 H10 113.918
N3 C6 H12 122.799 C4 N2 H9 119.521
C4 O5 H8 121.609 O5 C4 H10 120.668
O5 H8 N7 174.227 C6 N3 H11 111.143
C6 N7 H8 120.301 C6 N7 H13 119.318
N7 C6 H12 113.684 H8 N7 H13 118.451

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