return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
H1 -0.0516 -1.3554 0.0000
N2 -1.0107 -1.6524 0.0000
N3 1.8479 -0.4433 0.0000
C4 -1.9962 -0.7577 0.0000
O5 -1.8537 0.4310 0.0000
C6 1.9731 0.8140 0.0000
N7 0.9414 1.6676 0.0000
H8 0.0000 1.3349 0.0000
H9 -1.2228 -2.6186 0.0000
H10 -2.9919 -1.2027 0.0000
H11 2.7397 -0.8908 0.0000
H12 2.9395 1.3015 0.0000
H13 1.1052 2.6415 0.0000
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0040 2.1071 2.0344 2.5374 2.9674 3.1819 2.6908 1.7226 2.9442 2.8297 4.0008 4.1609
N2 1.0040 3.1038 1.3310 2.2474 3.8712 3.8514 3.1536 0.9892 2.0315 3.8270 4.9325 4.7869
N3 2.1071 3.1038 3.8569 3.8034 1.2635 2.2973 2.5645 3.7632 4.8990 0.9978 2.0582 3.1729
C4 2.0344 1.3310 3.8569 1.1972 4.2692 3.8094 2.8921 2.0152 1.0906 4.7378 5.3481 4.6015
O5 2.5374 2.2474 3.8034 1.1972 3.8459 3.0564 2.0623 3.1142 1.9911 4.7798 4.8716 3.6934
C6 2.9674 3.8712 1.2635 4.2692 3.8459 1.3390 2.0407 4.6901 5.3589 1.8692 1.0824 2.0231
N7 3.1819 3.8514 2.2973 3.8094 3.0564 1.3390 0.9985 4.8016 4.8692 3.1272 2.0313 0.9876
H8 2.6908 3.1536 2.5645 2.8921 2.0623 2.0407 0.9985 4.1383 3.9231 3.5299 2.9397 1.7113
H9 1.7226 0.9892 3.7632 2.0152 3.1142 4.6901 4.8016 4.1383 2.2658 4.3228 5.7177 5.7522
H10 2.9442 2.0315 4.8990 1.0906 1.9911 5.3589 4.8692 3.9231 2.2658 5.7400 6.4384 5.6182
H11 2.8297 3.8270 0.9978 4.7378 4.7798 1.8692 3.1272 3.5299 4.3228 5.7400 2.2014 3.8921
H12 4.0008 4.9325 2.0582 5.3481 4.8716 1.0824 2.0313 2.9397 5.7177 6.4384 2.2014 2.2716
H13 4.1609 4.7869 3.1729 4.6015 3.6934 2.0231 0.9876 1.7113 5.7522 5.6182 3.8921 2.2716
Maximum atom distance is 6.4384Å between atoms H10 and H12.
picture of formamide aminomethanimine dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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