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

PBEPBE_cp/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.4073 1.2185 0.0177
N2 1.4581 1.1140 0.0144
N3 -1.4161 1.1841 -0.0009
C4 2.0421 -0.1002 -0.0067
O5 1.4543 -1.1954 -0.0280
C6 -2.0487 0.0469 -0.0223
N7 -1.4200 -1.1486 0.0639
H8 -0.3811 -1.1977 0.0367
H9 2.0459 1.9442 0.0366
H10 3.1585 -0.0580 -0.0051
H11 -2.0814 1.9628 -0.0470
H12 -3.1502 -0.0333 -0.0900
H13 -1.9483 -2.0001 -0.0918
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0560 1.8238 2.1005 2.6316 2.7214 2.9907 2.5417 1.7922 3.0330 2.5984 3.7728 3.9901
N2 1.0560 2.8752 1.3475 2.3098 3.6658 3.6613 2.9542 1.0175 2.0652 3.6405 4.7502 4.6166
N3 1.8238 2.8752 3.6891 3.7286 1.3015 2.3336 2.5973 3.5447 4.7403 1.0253 2.1206 3.2297
C4 2.1005 1.3475 3.6891 1.2432 4.0935 3.6181 2.6606 2.0449 1.1172 4.6110 5.1934 4.4205
O5 2.6316 2.3098 3.7286 1.2432 3.7168 2.8762 1.8366 3.1955 2.0490 4.7410 4.7493 3.4971
C6 2.7214 3.6658 1.3015 4.0935 3.7168 1.3535 2.0817 4.5132 5.2083 1.9164 1.1065 2.0507
N7 2.9907 3.6613 2.3336 3.6181 2.8762 1.3535 1.0404 4.6453 4.7071 3.1829 2.0642 1.0142
H8 2.5417 2.9542 2.5973 2.6606 1.8366 2.0817 1.0404 3.9702 3.7188 3.5899 3.0066 1.7654
H9 1.7922 1.0175 3.5447 2.0449 3.1955 4.5132 4.6453 3.9702 2.2910 4.1282 5.5611 5.6150
H10 3.0330 2.0652 4.7403 1.1172 2.0490 5.2083 4.7071 3.7188 2.2910 5.6163 6.3093 5.4644
H11 2.5984 3.6405 1.0253 4.6110 4.7410 1.9164 3.1829 3.5899 4.1282 5.6163 2.2647 3.9655
H12 3.7728 4.7502 2.1206 5.1934 4.7493 1.1065 2.0642 3.0066 5.5611 6.3093 2.2647 2.3049
H13 3.9901 4.6166 3.2297 4.4205 3.4971 2.0507 1.0142 1.7654 5.6150 5.4644 3.9655 2.3049
Maximum atom distance is 6.3093Å 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.