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

B3LYP_cp_opt/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3956 1.2105 -0.0001   -0.4288 1.1992 0.0006
N2 1.4534 1.1059 -0.0000   -1.4833 1.0655 -0.0027
N3 -1.3659 1.1877 0.0000   1.3327 1.2248 0.0060
C4 2.0202 -0.1157 0.0000   -2.0162 -0.1713 -0.0063
O5 1.4074 -1.2067 -0.0001   -1.3736 -1.2450 -0.0062
C6 -2.0244 0.0694 0.0000   2.0217 0.1252 0.0063
N7 -1.4208 -1.1429 -0.0000   1.4518 -1.1034 0.0025
H8 -0.3842 -1.2194 -0.0001   0.4177 -1.2083 -0.0008
H9 2.0431 1.9311 0.0001   -2.0955 1.8741 -0.0031
H10 3.1238 -0.0785 0.0001   -3.1204 -0.1645 -0.0094
H11 -1.9812 2.0103 0.0001   1.9251 2.0641 0.0092
H12 -3.1188 0.0081 0.0001   3.1174 0.0940 0.0095
H13 -1.9784 -1.9861 0.0000   2.0324 -1.9309 0.0029
Atom - Atom Distances (Å)
  H1 N2 N3 C4 O5 C6 N7 H8 H9 H10 H11 H12 H13
H1 1.0629 1.7616 2.0972 2.6204 2.6756 2.9729 2.5520 1.7982 3.0174 2.5077 3.7144 3.9818
N2 1.0629 2.8204 1.3467 2.3130 3.6290 3.6494 2.9638 1.0143 2.0477 3.5516 4.7021 4.6193
N3 1.7616 2.8204 3.6283 3.6639 1.2977 2.3312 2.5995 3.4891 4.6648 1.0273 2.1128 3.2323
C4 2.0972 1.3467 3.6283 1.2513 4.0489 3.5911 2.6456 2.0470 1.1042 4.5311 5.1405 4.4144
O5 2.6204 2.3130 3.6639 1.2513 3.6614 2.8290 1.7917 3.2015 2.0539 4.6724 4.6864 3.4744
C6 2.6756 3.6290 1.2977 4.0489 3.6614 1.3543 2.0860 4.4734 5.1503 1.9414 1.0961 2.0561
N7 2.9729 3.6494 2.3312 3.5911 2.8290 1.3543 1.0394 4.6313 4.6676 3.2026 2.0513 1.0109
H8 2.5520 2.9638 2.5995 2.6456 1.7917 2.0860 1.0394 3.9772 3.6889 3.6030 2.9974 1.7690
H9 1.7982 1.0143 3.4891 2.0470 3.2015 4.4734 4.6313 3.9772 2.2818 4.0251 5.5085 5.6140
H10 3.0174 2.0477 4.6648 1.1042 2.0539 5.1503 4.6676 3.6889 2.2818 5.5158 6.2432 5.4471
H11 2.5077 3.5516 1.0273 4.5311 4.6724 1.9414 3.2026 3.6030 4.0251 5.5158 2.3028 3.9965
H12 3.7144 4.7021 2.1128 5.1405 4.6864 1.0961 2.0513 2.9974 5.5085 6.2432 2.3028 2.2973
H13 3.9818 4.6193 3.2323 4.4144 3.4744 2.0561 1.0109 1.7690 5.6140 5.4471 3.9965 2.2973
Maximum atom distance is 6.2432Å 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 125.787 N3 C6 N7 123.037
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N2 C4 120.539 H1 N2 H9 119.904
H1 N3 C6 121.239 H1 N3 H11 126.050
N2 H1 N3 173.608 N2 C4 H10 112.960
N3 C6 H12 123.700 C4 N2 H9 119.558
C4 O5 H8 119.729 O5 C4 H10 121.253
O5 H8 N7 175.373 C6 N3 H11 112.711
C6 N7 H8 120.687 C6 N7 H13 120.057
N7 C6 H12 113.262 H8 N7 H13 119.255

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